Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10531.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= 10533. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00854 SCF Done: E(RPW6B95D3) = -1797.55483871 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31167 -24.91639 -24.90162 -19.32213 -14.57052 Alpha occ. eigenvalues -- -14.50429 -14.50373 -14.48656 -14.47153 -10.40513 Alpha occ. eigenvalues -- -10.40056 -10.39733 -10.39653 -10.37382 -10.36766 Alpha occ. eigenvalues -- -10.36079 -10.36072 -10.35672 -10.35664 -10.35201 Alpha occ. eigenvalues -- -10.34770 -10.34384 -10.34115 -10.33923 -10.33836 Alpha occ. eigenvalues -- -10.33280 -10.33214 -10.32945 -10.32926 -10.32537 Alpha occ. eigenvalues -- -10.30596 -8.09927 -6.03598 -6.03251 -6.02993 Alpha occ. eigenvalues -- -1.27285 -1.26426 -1.11499 -1.07587 -1.01860 Alpha occ. eigenvalues -- -0.94250 -0.93703 -0.91105 -0.90972 -0.87536 Alpha occ. eigenvalues -- -0.85646 -0.84398 -0.82936 -0.80561 -0.79528 Alpha occ. eigenvalues -- -0.78491 -0.76808 -0.75971 -0.70077 -0.68698 Alpha occ. eigenvalues -- -0.67167 -0.65956 -0.65353 -0.64916 -0.63049 Alpha occ. eigenvalues -- -0.61861 -0.61656 -0.58610 -0.58471 -0.56819 Alpha occ. eigenvalues -- -0.56187 -0.55869 -0.54554 -0.54114 -0.52302 Alpha occ. eigenvalues -- -0.51263 -0.50605 -0.50058 -0.49343 -0.48962 Alpha occ. eigenvalues -- -0.48323 -0.48085 -0.47209 -0.46565 -0.46382 Alpha occ. eigenvalues -- -0.45708 -0.45593 -0.45149 -0.44655 -0.44356 Alpha occ. eigenvalues -- -0.43331 -0.42837 -0.42587 -0.42274 -0.40529 Alpha occ. eigenvalues -- -0.40364 -0.39706 -0.39701 -0.38877 -0.38524 Alpha occ. eigenvalues -- -0.38039 -0.37825 -0.37212 -0.36612 -0.36131 Alpha occ. eigenvalues -- -0.35292 -0.35008 -0.32193 -0.32069 -0.30688 Alpha occ. eigenvalues -- -0.30615 -0.30189 -0.29829 -0.28937 -0.28387 Alpha occ. eigenvalues -- -0.27373 -0.26025 -0.24932 Alpha virt. eigenvalues -- -0.06120 -0.03063 -0.01656 -0.01118 0.00336 Alpha virt. eigenvalues -- 0.01476 0.01799 0.03922 0.04300 0.06451 Alpha virt. eigenvalues -- 0.08543 0.09301 0.10476 0.11059 0.11281 Alpha virt. eigenvalues -- 0.12560 0.13150 0.13624 0.14138 0.14832 Alpha virt. eigenvalues -- 0.15479 0.15719 0.16433 0.16478 0.17348 Alpha virt. eigenvalues -- 0.17624 0.18107 0.18322 0.18753 0.18872 Alpha virt. eigenvalues -- 0.19165 0.19847 0.20342 0.21205 0.22012 Alpha virt. eigenvalues -- 0.23019 0.23610 0.24112 0.24251 0.25237 Alpha virt. eigenvalues -- 0.26024 0.26685 0.27792 0.27975 0.28728 Alpha virt. eigenvalues -- 0.29483 0.30138 0.31230 0.31590 0.32711 Alpha virt. eigenvalues -- 0.33380 0.33591 0.34708 0.35369 0.36762 Alpha virt. eigenvalues -- 0.37738 0.39131 0.39542 0.40789 0.41287 Alpha virt. eigenvalues -- 0.44311 0.44436 0.45147 0.46159 0.48399 Alpha virt. eigenvalues -- 0.49486 0.50068 0.50471 0.51200 0.51945 Alpha virt. eigenvalues -- 0.52212 0.52968 0.53358 0.53852 0.54314 Alpha virt. eigenvalues -- 0.54931 0.55071 0.55934 0.56346 0.56591 Alpha virt. eigenvalues -- 0.57070 0.57835 0.58058 0.58588 0.58901 Alpha virt. eigenvalues -- 0.59279 0.59386 0.59873 0.60127 0.60646 Alpha virt. eigenvalues -- 0.60965 0.61305 0.62421 0.62608 0.63049 Alpha virt. eigenvalues -- 0.63754 0.63888 0.65574 0.65922 0.66621 Alpha virt. eigenvalues -- 0.66982 0.67191 0.68040 0.68386 0.69591 Alpha virt. eigenvalues -- 0.70052 0.70526 0.71088 0.71929 0.73176 Alpha virt. eigenvalues -- 0.73501 0.74069 0.75182 0.75832 0.76914 Alpha virt. eigenvalues -- 0.77321 0.78187 0.78827 0.78971 0.79450 Alpha virt. eigenvalues -- 0.79821 0.80236 0.80305 0.81120 0.81633 Alpha virt. eigenvalues -- 0.82103 0.82477 0.82840 0.83059 0.84253 Alpha virt. eigenvalues -- 0.84815 0.84862 0.85217 0.85904 0.86677 Alpha virt. eigenvalues -- 0.86921 0.87738 0.87935 0.88359 0.89250 Alpha virt. eigenvalues -- 0.89475 0.89616 0.90394 0.90578 0.92211 Alpha virt. eigenvalues -- 0.93055 0.93722 0.94118 0.94439 0.95951 Alpha virt. eigenvalues -- 0.96235 0.96553 0.96793 0.98713 0.99361 Alpha virt. eigenvalues -- 1.00591 1.00952 1.02196 1.02493 1.03275 Alpha virt. eigenvalues -- 1.04546 1.05097 1.06110 1.07803 1.10263 Alpha virt. eigenvalues -- 1.11123 1.11615 1.12821 1.13425 1.14156 Alpha virt. eigenvalues -- 1.14574 1.14842 1.17003 1.18156 1.18628 Alpha virt. eigenvalues -- 1.19888 1.20016 1.20796 1.21401 1.22074 Alpha virt. eigenvalues -- 1.23544 1.23887 1.25625 1.26419 1.27418 Alpha virt. eigenvalues -- 1.28070 1.29905 1.31041 1.31255 1.32630 Alpha virt. eigenvalues -- 1.33023 1.34051 1.35087 1.35441 1.36335 Alpha virt. eigenvalues -- 1.37053 1.37321 1.37508 1.37900 1.38262 Alpha virt. eigenvalues -- 1.38690 1.39340 1.40486 1.41034 1.41614 Alpha virt. eigenvalues -- 1.43864 1.43961 1.44722 1.46762 1.47095 Alpha virt. eigenvalues -- 1.47905 1.48917 1.49375 1.50072 1.50874 Alpha virt. eigenvalues -- 1.52374 1.52574 1.52884 1.54559 1.55688 Alpha virt. eigenvalues -- 1.57718 1.58686 1.59372 1.61047 1.63539 Alpha virt. eigenvalues -- 1.64182 1.66218 1.67039 1.68068 1.69842 Alpha virt. eigenvalues -- 1.70325 1.74246 1.75012 1.75297 1.76052 Alpha virt. eigenvalues -- 1.76746 1.77240 1.77558 1.79336 1.79728 Alpha virt. eigenvalues -- 1.80383 1.81200 1.81928 1.82513 1.83240 Alpha virt. eigenvalues -- 1.83685 1.84999 1.85614 1.86090 1.86877 Alpha virt. eigenvalues -- 1.87755 1.88074 1.89010 1.90483 1.91354 Alpha virt. eigenvalues -- 1.92069 1.92752 1.92977 1.93303 1.93708 Alpha virt. eigenvalues -- 1.93963 1.94624 1.95168 1.95748 1.96547 Alpha virt. eigenvalues -- 1.96922 1.97413 1.97977 1.98372 1.99173 Alpha virt. eigenvalues -- 2.00219 2.01653 2.02025 2.03150 2.04470 Alpha virt. eigenvalues -- 2.05718 2.06452 2.06631 2.07337 2.08470 Alpha virt. eigenvalues -- 2.09113 2.10234 2.10645 2.11107 2.11788 Alpha virt. eigenvalues -- 2.13042 2.13380 2.14772 2.16333 2.16545 Alpha virt. eigenvalues -- 2.17896 2.18530 2.20854 2.22555 2.23070 Alpha virt. eigenvalues -- 2.24182 2.24574 2.25124 2.25976 2.26949 Alpha virt. eigenvalues -- 2.27437 2.27945 2.28538 2.29274 2.29564 Alpha virt. eigenvalues -- 2.30396 2.31880 2.32625 2.33040 2.33828 Alpha virt. eigenvalues -- 2.34730 2.35262 2.36236 2.36864 2.37847 Alpha virt. eigenvalues -- 2.39387 2.39889 2.40173 2.40659 2.41083 Alpha virt. eigenvalues -- 2.41676 2.43601 2.43923 2.44304 2.45936 Alpha virt. eigenvalues -- 2.47113 2.48421 2.48562 2.49458 2.50299 Alpha virt. eigenvalues -- 2.50886 2.51861 2.52807 2.53191 2.54204 Alpha virt. eigenvalues -- 2.54789 2.56245 2.57337 2.57981 2.58597 Alpha virt. eigenvalues -- 2.59058 2.59462 2.61851 2.62311 2.62765 Alpha virt. eigenvalues -- 2.63720 2.63997 2.64490 2.65305 2.65834 Alpha virt. eigenvalues -- 2.66332 2.68505 2.68965 2.69643 2.70694 Alpha virt. eigenvalues -- 2.71759 2.72858 2.74025 2.75262 2.76010 Alpha virt. eigenvalues -- 2.76910 2.77422 2.79978 2.81855 2.81946 Alpha virt. eigenvalues -- 2.82462 2.83305 2.84500 2.86038 2.88167 Alpha virt. eigenvalues -- 2.89551 2.90691 2.91681 2.93407 2.95716 Alpha virt. eigenvalues -- 2.96998 2.97465 3.01682 3.02862 3.05248 Alpha virt. eigenvalues -- 3.05454 3.05991 3.07576 3.09113 3.12344 Alpha virt. eigenvalues -- 3.15612 3.17014 3.18728 3.19102 3.21261 Alpha virt. eigenvalues -- 3.23260 3.25221 3.26322 3.29397 3.32853 Alpha virt. eigenvalues -- 3.35723 3.36190 3.38158 3.39197 3.45250 Alpha virt. eigenvalues -- 3.46330 3.47465 3.48097 3.49709 3.51131 Alpha virt. eigenvalues -- 3.52057 3.57093 3.58956 3.78496 3.79070 Alpha virt. eigenvalues -- 3.82991 3.94127 4.04201 4.05207 4.07298 Alpha virt. eigenvalues -- 4.09269 4.10450 4.12405 4.13083 4.13848 Alpha virt. eigenvalues -- 4.17901 4.19325 4.25079 4.25843 4.30069 Alpha virt. eigenvalues -- 4.32436 4.36584 4.40494 4.40995 4.42528 Alpha virt. eigenvalues -- 4.44878 4.47199 4.51969 4.61939 4.63113 Alpha virt. eigenvalues -- 4.68399 4.76732 4.84027 4.89645 5.32389 Alpha virt. eigenvalues -- 5.82123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.293787 -0.000073 0.000000 -0.000381 -0.000027 -0.000000 2 F -0.000073 9.124908 0.000000 0.000021 -0.001257 -0.000005 3 F 0.000000 0.000000 9.095407 0.000000 -0.000000 0.000000 4 O -0.000381 0.000021 0.000000 8.224885 -0.002843 0.004088 5 N -0.000027 -0.001257 -0.000000 -0.002843 6.729935 0.285923 6 N -0.000000 -0.000005 0.000000 0.004088 0.285923 6.786585 7 N -0.000000 0.000024 0.000000 0.000000 -0.077769 -0.066694 8 N -0.084358 -0.000000 0.000000 -0.014173 0.000080 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000191 -0.113736 0.471051 11 C -0.000000 -0.000852 -0.000000 0.000002 0.377197 -0.105597 12 C 0.001365 -0.002316 0.000000 -0.054114 0.258905 -0.052925 13 C 0.000911 0.000498 -0.000033 0.224245 -0.050789 -0.001499 14 C -0.058074 -0.007527 0.000000 -0.048946 0.003618 0.000086 15 C 0.001106 0.000033 -0.000000 -0.006664 -0.000096 0.000000 16 C 0.315375 0.000174 -0.000000 -0.009848 0.000203 -0.000015 17 C 0.315425 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079707 0.000000 0.000000 0.000419 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003687 -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 -0.060741 0.003651 -0.052782 -0.005150 -0.000530 27 C 0.000003 0.003014 -0.039027 -0.009516 0.000676 0.000230 28 C -0.000000 -0.000063 0.286742 0.000831 -0.000024 -0.000009 29 C 0.000000 0.002977 -0.043947 -0.000008 0.000026 0.000001 30 C -0.000001 -0.044607 0.003370 -0.000061 0.000007 0.000004 31 C -0.000034 0.267109 0.000133 0.003241 -0.001522 0.000056 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005685 -0.049564 33 H -0.000000 0.006119 -0.000000 -0.000002 -0.046820 0.003410 34 H 0.000933 0.000002 -0.000000 0.285698 -0.000327 0.001105 35 H -0.002140 0.013893 -0.000000 0.003631 0.000052 -0.000003 36 H -0.029158 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 -0.000975 0.015641 -0.000070 0.000063 42 H -0.000000 -0.000019 -0.001091 0.000000 0.000000 0.000000 43 H 0.000000 -0.000276 -0.000019 0.000000 0.000000 0.000000 44 H 0.000805 0.009943 -0.000000 0.003592 -0.033687 0.003549 45 H -0.000737 0.000188 -0.000000 -0.003971 -0.031503 0.002995 46 H 0.000116 -0.000004 0.000000 0.012901 -0.000002 -0.000000 47 H 0.002454 -0.000001 -0.000000 0.000255 0.000001 0.000000 48 H -0.000246 0.000006 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084358 -0.000000 -0.000000 -0.000000 0.001365 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000852 -0.002316 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.014173 -0.000000 0.000191 0.000002 -0.054114 5 N -0.077769 0.000080 0.000000 -0.113736 0.377197 0.258905 6 N -0.066694 -0.000017 -0.000000 0.471051 -0.105597 -0.052925 7 N 6.747125 0.000000 0.000000 0.458056 0.510164 0.006172 8 N 0.000000 6.952382 -0.000000 -0.000000 -0.000001 -0.008052 9 N 0.000000 -0.000000 6.703609 -0.000000 -0.000000 0.000000 10 C 0.458056 -0.000000 -0.000000 4.685235 -0.123428 0.008448 11 C 0.510164 -0.000001 -0.000000 -0.123428 4.694367 -0.035725 12 C 0.006172 -0.008052 0.000000 0.008448 -0.035725 5.009785 13 C -0.000013 -0.000827 -0.000000 0.000406 -0.004964 0.330390 14 C -0.000000 -0.063784 0.000000 0.000010 0.000075 -0.066145 15 C 0.000000 -0.005779 -0.000000 -0.000000 -0.000000 0.005455 16 C -0.000000 0.413100 0.000000 0.000000 -0.000010 -0.008635 17 C 0.000000 -0.104826 -0.000000 0.000000 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0.000078 -0.000025 -0.000001 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000065 -0.000008 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000003 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 0.000002 -0.000013 0.000000 0.000000 26 C 0.006000 -0.007129 0.005627 -0.002126 0.000051 0.008563 27 C 0.000237 -0.000422 -0.000065 0.000657 0.000017 0.000821 28 C 0.003136 0.000006 0.000001 0.000007 0.000002 -0.000081 29 C -0.029378 -0.000012 -0.000000 -0.000000 -0.000000 -0.000008 30 C 0.365265 0.000318 0.000001 0.000004 -0.000001 -0.000083 31 C -0.029667 0.002228 0.000114 0.000018 0.000055 0.001094 32 H -0.000000 0.000006 -0.000012 -0.000000 -0.000000 -0.000000 33 H 0.000071 0.001394 -0.000077 0.000000 0.000000 0.000000 34 H -0.000000 0.000093 0.004314 0.000102 -0.000056 -0.000030 35 H 0.000006 0.001655 0.000065 0.005051 -0.003257 -0.003469 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 -0.005530 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.543707 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.546309 -0.020325 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.020325 0.541156 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.560239 -0.026860 -0.025975 47 H -0.000000 -0.000007 0.000000 -0.026860 0.569130 -0.026126 48 H -0.000001 -0.000009 -0.000002 -0.025975 -0.026126 0.562422 Mulliken charges: 1 1 S 0.318833 2 F -0.311148 3 F -0.304211 4 O -0.576234 5 N -0.296684 6 N -0.282282 7 N -0.505575 8 N -0.513164 9 N -0.505953 10 C 0.204681 11 C 0.288463 12 C -0.056705 13 C 0.221317 14 C -0.139850 15 C -0.319513 16 C 0.060912 17 C -0.361805 18 C 0.258323 19 C 0.256505 20 C 0.068238 21 C -0.129514 22 C -0.090734 23 C 0.048646 24 C -0.085955 25 C -0.120917 26 C -0.015513 27 C -0.152304 28 C 0.347833 29 C -0.153806 30 C -0.148736 31 C 0.311396 32 H 0.137887 33 H 0.157694 34 H 0.339287 35 H 0.143418 36 H 0.179734 37 H 0.131449 38 H 0.146511 39 H 0.146803 40 H 0.142241 41 H 0.155744 42 H 0.144402 43 H 0.146586 44 H 0.155219 45 H 0.159547 46 H 0.135746 47 H 0.129984 48 H 0.133201 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318833 2 F -0.311148 3 F -0.304211 4 O -0.236948 5 N -0.296684 6 N -0.282282 7 N -0.505575 8 N -0.513164 9 N -0.505953 10 C 0.342568 11 C 0.446157 12 C 0.258062 13 C 0.221317 14 C 0.003568 15 C 0.079418 16 C 0.060912 17 C -0.182071 18 C 0.258323 19 C 0.256505 20 C 0.068238 21 C 0.001935 22 C 0.055777 23 C 0.048646 24 C 0.060849 25 C 0.021324 26 C -0.015513 27 C 0.003439 28 C 0.347833 29 C -0.009405 30 C -0.002150 31 C 0.311396 Electronic spatial extent (au): = 100056.5113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9757 Y= 0.5311 Z= -2.1509 Tot= 10.2188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.6166 YY= -199.0235 ZZ= -220.7247 XY= -80.9507 XZ= -76.4629 YZ= 3.8782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8383 YY= 5.4314 ZZ= -16.2698 XY= -80.9507 XZ= -76.4629 YZ= 3.8782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -255.3819 YYY= -5172.0091 ZZZ= -3764.3429 XYY= -848.3097 XXY= -1604.2453 XXZ= -1161.9342 XZZ= -870.6786 YZZ= -1432.0857 YYZ= -1088.8326 XYZ= -469.2026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3574.6059 YYYY= -95537.7953 ZZZZ= -57252.6126 XXXY= -1793.1839 XXXZ= -2338.6699 YYYX= -10072.2861 YYYZ= -25839.7385 ZZZX= -10880.6075 ZZZY= -22414.3056 XXYY= -15296.4089 XXZZ= -10317.8999 YYZZ= -20459.5460 XXYZ= -8042.2754 YYXZ= -4165.1026 ZZXY= -4622.4465 N-N= 3.133271625043D+03 E-N=-1.047008673891D+04 KE= 1.783988850339D+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 0.000662956 -0.000479683 0.000473570 2 9 0.001107206 -0.000501754 -0.000653051 3 9 0.002038722 -0.000805522 -0.001289692 4 8 0.002631403 0.000309762 0.000454836 5 7 0.000054934 0.001936602 -0.001461586 6 7 -0.000028883 0.001276900 -0.001039340 7 7 0.002399642 0.000258703 0.000333002 8 7 0.001466230 -0.000040414 -0.000659540 9 7 0.000824022 -0.000496505 0.000733154 10 6 0.002554583 0.000441718 0.000469036 11 6 -0.003533902 -0.003067640 0.000971099 12 6 -0.002191354 -0.001112645 0.000339422 13 6 -0.001813490 0.000406349 -0.000722210 14 6 -0.000039001 0.000406720 0.000058218 15 6 0.000208347 0.000180123 -0.000151643 16 6 -0.001261141 0.000387996 0.000536364 17 6 -0.000146715 -0.000025934 -0.000124676 18 6 -0.000236514 0.000312960 -0.000178224 19 6 -0.001218139 0.000780678 -0.001221684 20 6 -0.000232006 0.000041682 -0.000203232 21 6 -0.000697499 0.000427529 0.000675515 22 6 -0.000135776 -0.000066326 0.001221925 23 6 -0.000273525 0.000179119 -0.000187954 24 6 0.001257280 -0.000539928 -0.000595950 25 6 0.000362587 -0.000122938 -0.000289811 26 6 -0.000063497 0.000056429 0.000484784 27 6 0.000516075 0.000144918 -0.000284303 28 6 -0.002428108 0.000812887 0.001667444 29 6 0.000462301 -0.000034739 -0.000402787 30 6 -0.000186652 0.000257804 -0.000047574 31 6 -0.000972304 0.000417572 0.000554381 32 1 0.000322109 0.000072348 0.000063510 33 1 -0.000030439 -0.000082432 0.000256317 34 1 -0.001146537 -0.001163229 0.000777153 35 1 0.000275764 -0.000367557 0.000109608 36 1 -0.000265073 0.000196908 0.000069010 37 1 0.000198023 -0.000296489 0.000074371 38 1 -0.000416996 0.000202932 -0.000122559 39 1 -0.000117707 0.000053876 -0.000356476 40 1 0.000290550 -0.000201222 0.000108843 41 1 -0.000089368 -0.000225618 -0.000391529 42 1 -0.000298256 0.000122519 -0.000041510 43 1 0.000137804 -0.000068784 -0.000178186 44 1 0.000492506 -0.000148375 0.000264934 45 1 -0.000372278 0.000224500 -0.000116782 46 1 -0.000047385 -0.000327893 0.000073368 47 1 0.000167500 0.000317929 0.000048530 48 1 -0.000187999 -0.000051837 -0.000098092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533902 RMS 0.000849584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003653805 RMS 0.000543070 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=-4.23083578D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04834321 RMS(Int)= 0.00033024 Iteration 2 RMS(Cart)= 0.00075531 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00036 0.00000 -0.00116 -0.00116 3.27672 R2 3.23835 -0.00065 0.00000 -0.00197 -0.00197 3.23638 R3 2.56660 -0.00137 0.00000 -0.00257 -0.00257 2.56403 R4 2.53121 0.00253 0.00000 0.00442 0.00442 2.53563 R5 2.64683 0.00188 0.00000 0.00412 0.00412 2.65095 R6 1.83137 0.00133 0.00000 0.00248 0.00248 1.83384 R7 2.54717 0.00138 0.00000 0.00226 0.00226 2.54943 R8 2.54392 -0.00241 0.00000 -0.00448 -0.00448 2.53944 R9 2.71738 0.00189 0.00000 0.00473 0.00473 2.72211 R10 2.49112 0.00029 0.00000 0.00051 0.00051 2.49164 R11 2.56333 -0.00007 0.00000 0.00013 0.00013 2.56346 R12 2.48332 0.00365 0.00000 0.00586 0.00586 2.48917 R13 2.45687 0.00036 0.00000 0.00056 0.00056 2.45743 R14 2.60013 0.00022 0.00000 0.00049 0.00049 2.60063 R15 2.18950 0.00121 0.00000 0.00094 0.00094 2.19044 R16 2.03510 0.00033 0.00000 0.00092 0.00092 2.03602 R17 2.03633 -0.00011 0.00000 -0.00030 -0.00030 2.03604 R18 2.92365 -0.00010 0.00000 -0.00036 -0.00036 2.92329 R19 2.05484 -0.00051 0.00000 -0.00146 -0.00146 2.05338 R20 2.05564 -0.00024 0.00000 -0.00067 -0.00067 2.05497 R21 2.95115 -0.00064 0.00000 -0.00238 -0.00238 2.94876 R22 2.86662 0.00062 0.00000 0.00202 0.00202 2.86864 R23 2.88938 -0.00002 0.00000 -0.00006 -0.00006 2.88932 R24 2.83258 -0.00014 0.00000 -0.00043 -0.00043 2.83215 R25 2.06074 -0.00046 0.00000 -0.00131 -0.00131 2.05943 R26 2.05591 0.00016 0.00000 0.00047 0.00047 2.05637 R27 2.05753 -0.00030 0.00000 -0.00087 -0.00087 2.05665 R28 2.05704 0.00007 0.00000 0.00020 0.00020 2.05724 R29 2.58322 0.00018 0.00000 0.00035 0.00035 2.58356 R30 2.03334 0.00017 0.00000 0.00046 0.00046 2.03380 R31 2.77040 -0.00018 0.00000 -0.00050 -0.00050 2.76990 R32 2.69879 -0.00068 0.00000 -0.00165 -0.00165 2.69714 R33 2.64111 0.00077 0.00000 0.00168 0.00168 2.64278 R34 2.64014 0.00093 0.00000 0.00199 0.00199 2.64213 R35 2.61006 -0.00015 0.00000 -0.00030 -0.00029 2.60976 R36 2.04337 -0.00026 0.00000 -0.00073 -0.00073 2.04264 R37 2.64153 0.00081 0.00000 0.00177 0.00177 2.64330 R38 2.04157 -0.00005 0.00000 -0.00014 -0.00014 2.04144 R39 2.63946 0.00067 0.00000 0.00146 0.00146 2.64092 R40 2.61238 -0.00028 0.00000 -0.00058 -0.00058 2.61181 R41 2.04165 0.00001 0.00000 0.00002 0.00002 2.04167 R42 2.04076 -0.00006 0.00000 -0.00017 -0.00017 2.04059 R43 2.62798 0.00058 0.00000 0.00126 0.00126 2.62924 R44 2.62573 0.00025 0.00000 0.00057 0.00057 2.62631 R45 2.61305 -0.00003 0.00000 -0.00008 -0.00007 2.61297 R46 2.03738 -0.00006 0.00000 -0.00016 -0.00016 2.03722 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00000 0.00000 -0.00003 -0.00003 2.62200 R49 2.04021 0.00005 0.00000 0.00014 0.00014 2.04035 R50 2.60774 0.00038 0.00000 0.00080 0.00080 2.60853 R51 2.04088 -0.00008 0.00000 -0.00022 -0.00022 2.04066 A1 1.56068 0.00012 0.00000 0.00021 0.00021 1.56089 A2 1.86474 -0.00097 0.00000 -0.00605 -0.00605 1.85869 A3 1.91596 -0.00052 0.00000 -0.00272 -0.00272 1.91324 A4 2.11967 0.00116 0.00000 0.00492 0.00492 2.12459 A5 2.24492 -0.00064 0.00000 -0.00227 -0.00227 2.24264 A6 1.78092 0.00189 0.00000 0.00715 0.00715 1.78807 A7 1.78368 0.00079 0.00000 0.00451 0.00451 1.78819 A8 1.95956 -0.00078 0.00000 -0.00286 -0.00286 1.95670 A9 2.01601 -0.00194 0.00000 -0.00804 -0.00804 2.00798 A10 2.11951 0.00099 0.00000 0.00415 0.00415 2.12366 A11 2.14763 0.00095 0.00000 0.00389 0.00389 2.15152 A12 1.92816 -0.00022 0.00000 -0.00090 -0.00090 1.92726 A13 2.13674 -0.00007 0.00000 -0.00066 -0.00066 2.13608 A14 2.21824 0.00028 0.00000 0.00153 0.00153 2.21977 A15 1.97405 -0.00087 0.00000 -0.00372 -0.00372 1.97033 A16 1.88671 0.00003 0.00000 -0.00127 -0.00127 1.88544 A17 1.87851 0.00045 0.00000 0.00310 0.00311 1.88162 A18 1.92570 0.00053 0.00000 0.00303 0.00302 1.92872 A19 1.89643 0.00016 0.00000 0.00105 0.00105 1.89749 A20 1.90079 -0.00030 0.00000 -0.00221 -0.00221 1.89859 A21 1.92038 -0.00024 0.00000 -0.00464 -0.00465 1.91573 A22 1.92719 -0.00031 0.00000 -0.00371 -0.00374 1.92345 A23 1.86251 0.00044 0.00000 0.00584 0.00585 1.86836 A24 1.90328 -0.00005 0.00000 -0.00242 -0.00244 1.90084 A25 1.93791 -0.00015 0.00000 0.00049 0.00050 1.93841 A26 1.91250 0.00032 0.00000 0.00457 0.00457 1.91707 A27 1.93822 0.00038 0.00000 0.00056 0.00055 1.93877 A28 1.91928 -0.00099 0.00000 -0.00780 -0.00780 1.91148 A29 1.87950 0.00032 0.00000 0.00415 0.00416 1.88366 A30 1.91685 0.00034 0.00000 0.00008 0.00007 1.91692 A31 1.91403 -0.00035 0.00000 -0.00030 -0.00030 1.91373 A32 1.89514 0.00029 0.00000 0.00345 0.00346 1.89860 A33 1.91373 0.00033 0.00000 0.00268 0.00267 1.91640 A34 1.93112 -0.00041 0.00000 -0.00357 -0.00357 1.92755 A35 1.92708 0.00015 0.00000 0.00130 0.00130 1.92838 A36 1.90100 -0.00004 0.00000 -0.00099 -0.00099 1.90000 A37 1.89441 -0.00002 0.00000 0.00187 0.00187 1.89628 A38 1.89587 -0.00000 0.00000 -0.00126 -0.00126 1.89461 A39 1.98504 0.00039 0.00000 0.00162 0.00162 1.98665 A40 2.14216 0.00096 0.00000 0.00380 0.00379 2.14596 A41 2.15597 -0.00135 0.00000 -0.00539 -0.00540 2.15058 A42 1.92917 -0.00013 0.00000 -0.00068 -0.00068 1.92848 A43 2.11098 -0.00020 0.00000 -0.00129 -0.00129 2.10969 A44 2.24270 0.00034 0.00000 0.00207 0.00207 2.24476 A45 1.99028 0.00040 0.00000 0.00171 0.00172 1.99199 A46 2.08533 -0.00010 0.00000 -0.00046 -0.00046 2.08487 A47 2.20752 -0.00030 0.00000 -0.00125 -0.00125 2.20627 A48 2.11673 -0.00038 0.00000 -0.00155 -0.00155 2.11518 A49 2.09139 -0.00007 0.00000 -0.00032 -0.00032 2.09107 A50 2.07506 0.00045 0.00000 0.00187 0.00187 2.07693 A51 2.10858 -0.00025 0.00000 -0.00097 -0.00097 2.10761 A52 2.09496 0.00033 0.00000 0.00181 0.00181 2.09677 A53 2.07946 -0.00009 0.00000 -0.00080 -0.00080 2.07866 A54 2.09217 -0.00049 0.00000 -0.00202 -0.00202 2.09015 A55 2.10305 -0.00024 0.00000 -0.00201 -0.00201 2.10104 A56 2.08792 0.00073 0.00000 0.00403 0.00403 2.09195 A57 2.09470 -0.00033 0.00000 -0.00140 -0.00140 2.09330 A58 2.09839 -0.00063 0.00000 -0.00260 -0.00260 2.09578 A59 2.09010 0.00096 0.00000 0.00400 0.00400 2.09410 A60 2.09331 -0.00067 0.00000 -0.00291 -0.00291 2.09040 A61 2.08816 0.00072 0.00000 0.00384 0.00384 2.09200 A62 2.10172 -0.00005 0.00000 -0.00094 -0.00094 2.10078 A63 2.10710 -0.00001 0.00000 0.00004 0.00004 2.10714 A64 2.07833 0.00038 0.00000 0.00230 0.00230 2.08063 A65 2.09773 -0.00037 0.00000 -0.00234 -0.00234 2.09539 A66 2.10060 0.00068 0.00000 0.00266 0.00266 2.10326 A67 2.13658 -0.00018 0.00000 -0.00077 -0.00077 2.13580 A68 2.04600 -0.00051 0.00000 -0.00189 -0.00189 2.04411 A69 2.09019 0.00005 0.00000 0.00024 0.00024 2.09043 A70 2.08740 0.00028 0.00000 0.00181 0.00180 2.08921 A71 2.10555 -0.00033 0.00000 -0.00200 -0.00200 2.10354 A72 2.07184 -0.00042 0.00000 -0.00163 -0.00163 2.07021 A73 2.07432 0.00003 0.00000 0.00017 0.00017 2.07449 A74 2.13702 0.00039 0.00000 0.00147 0.00147 2.13849 A75 2.06503 -0.00026 0.00000 -0.00129 -0.00129 2.06374 A76 2.09480 0.00045 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-0.00061 0.00971 D29 3.14081 -0.00000 0.00000 -0.00012 -0.00012 3.14069 D30 1.20655 0.00046 0.00000 0.03319 0.03319 1.23974 D31 -2.96044 -0.00011 0.00000 0.02418 0.02418 -2.93626 D32 -0.85144 0.00017 0.00000 0.02858 0.02859 -0.82286 D33 -2.96093 0.00029 0.00000 0.03116 0.03116 -2.92977 D34 -0.84474 -0.00028 0.00000 0.02215 0.02215 -0.82259 D35 1.26426 -0.00001 0.00000 0.02656 0.02656 1.29081 D36 -0.87818 0.00033 0.00000 0.03092 0.03091 -0.84727 D37 1.23800 -0.00023 0.00000 0.02190 0.02190 1.25991 D38 -2.93618 0.00004 0.00000 0.02631 0.02631 -2.90987 D39 -0.96035 -0.00046 0.00000 -0.03797 -0.03797 -0.99833 D40 1.16495 -0.00044 0.00000 -0.04278 -0.04277 1.12217 D41 -3.05618 -0.00045 0.00000 -0.04056 -0.04056 -3.09673 D42 -3.07239 0.00007 0.00000 -0.02836 -0.02836 -3.10076 D43 -0.94709 0.00009 0.00000 -0.03317 -0.03317 -0.98026 D44 1.11497 0.00007 0.00000 -0.03094 -0.03095 1.08402 D45 1.08631 0.00009 0.00000 -0.03029 -0.03030 1.05601 D46 -3.07157 0.00010 0.00000 -0.03510 -0.03510 -3.10667 D47 -1.00951 0.00009 0.00000 -0.03288 -0.03288 -1.04239 D48 0.06410 0.00020 0.00000 0.02491 0.02492 0.08902 D49 -3.07967 0.00017 0.00000 0.02291 0.02292 -3.05675 D50 2.15691 0.00009 0.00000 0.02317 0.02317 2.18008 D51 -0.98687 0.00006 0.00000 0.02117 0.02117 -0.96570 D52 -2.02273 0.00015 0.00000 0.02346 0.02346 -1.99927 D53 1.11669 0.00012 0.00000 0.02146 0.02145 1.13814 D54 1.01117 -0.00024 0.00000 0.00261 0.00261 1.01378 D55 3.10837 -0.00034 0.00000 0.00085 0.00084 3.10921 D56 -1.07535 -0.00052 0.00000 -0.00220 -0.00220 -1.07755 D57 -1.11555 0.00052 0.00000 0.01201 0.01202 -1.10353 D58 0.98165 0.00042 0.00000 0.01025 0.01025 0.99190 D59 3.08112 0.00024 0.00000 0.00720 0.00720 3.08832 D60 3.08635 0.00017 0.00000 0.00792 0.00792 3.09427 D61 -1.09964 0.00006 0.00000 0.00615 0.00615 -1.09349 D62 0.99983 -0.00011 0.00000 0.00310 0.00310 1.00294 D63 2.30278 0.00007 0.00000 0.01574 0.01573 2.31851 D64 -0.84485 0.00015 0.00000 0.02124 0.02123 -0.82362 D65 -1.84243 0.00013 0.00000 0.01136 0.01136 -1.83106 D66 1.29313 0.00020 0.00000 0.01686 0.01686 1.30999 D67 0.25040 0.00008 0.00000 0.01314 0.01315 0.26355 D68 -2.89723 0.00016 0.00000 0.01864 0.01865 -2.87858 D69 -0.01062 -0.00001 0.00000 -0.00046 -0.00047 -0.01108 D70 -3.14018 -0.00002 0.00000 -0.00101 -0.00101 -3.14119 D71 3.10262 0.00007 0.00000 0.00344 0.00344 3.10606 D72 -0.02694 0.00007 0.00000 0.00289 0.00289 -0.02404 D73 2.88011 0.00008 0.00000 0.00658 0.00658 2.88669 D74 -0.26209 0.00009 0.00000 0.00707 0.00707 -0.25502 D75 -0.27411 0.00009 0.00000 0.00717 0.00717 -0.26694 D76 2.86688 0.00010 0.00000 0.00766 0.00766 2.87453 D77 3.13005 0.00003 0.00000 0.00151 0.00151 3.13156 D78 -0.03216 0.00009 0.00000 0.00408 0.00408 -0.02808 D79 -0.01094 0.00002 0.00000 0.00103 0.00102 -0.00991 D80 3.11003 0.00008 0.00000 0.00360 0.00360 3.11363 D81 -3.13320 -0.00004 0.00000 -0.00186 -0.00186 -3.13507 D82 0.00074 -0.00003 0.00000 -0.00154 -0.00154 -0.00080 D83 0.00780 -0.00003 0.00000 -0.00139 -0.00139 0.00641 D84 -3.14145 -0.00002 0.00000 -0.00106 -0.00106 3.14067 D85 0.00616 0.00000 0.00000 0.00026 0.00026 0.00642 D86 3.13793 0.00002 0.00000 0.00094 0.00093 3.13887 D87 -3.11500 -0.00006 0.00000 -0.00232 -0.00232 -3.11731 D88 0.01678 -0.00004 0.00000 -0.00164 -0.00164 0.01514 D89 3.14086 -0.00002 0.00000 -0.00111 -0.00111 3.13976 D90 0.00188 -0.00003 0.00000 -0.00121 -0.00121 0.00067 D91 0.00900 -0.00004 0.00000 -0.00174 -0.00174 0.00726 D92 -3.12998 -0.00004 0.00000 -0.00185 -0.00185 -3.13183 D93 3.13923 0.00002 0.00000 0.00075 0.00075 3.13998 D94 0.00003 0.00003 0.00000 0.00149 0.00149 0.00153 D95 -0.00497 0.00002 0.00000 0.00085 0.00085 -0.00412 D96 3.13901 0.00004 0.00000 0.00160 0.00160 3.14061 D97 0.00007 0.00001 0.00000 0.00045 0.00045 0.00053 D98 -3.13378 0.00000 0.00000 0.00010 0.00010 -3.13368 D99 3.13925 -0.00001 0.00000 -0.00029 -0.00029 3.13896 D100 0.00540 -0.00002 0.00000 -0.00064 -0.00064 0.00476 D101 3.13456 -0.00003 0.00000 -0.00150 -0.00151 3.13306 D102 -0.01707 0.00013 0.00000 0.00533 0.00533 -0.01173 D103 -0.00496 0.00000 0.00000 0.00040 0.00040 -0.00456 D104 3.12660 0.00016 0.00000 0.00723 0.00724 3.13383 D105 0.03258 0.00005 0.00000 0.00268 0.00268 0.03527 D106 -3.13462 0.00000 0.00000 0.00052 0.00052 -3.13410 D107 -3.11112 0.00002 0.00000 0.00074 0.00074 -3.11038 D108 0.00486 -0.00003 0.00000 -0.00141 -0.00141 0.00345 D109 -3.13947 -0.00002 0.00000 -0.00086 -0.00086 -3.14032 D110 -0.00047 0.00002 0.00000 0.00089 0.00089 0.00043 D111 0.01227 -0.00018 0.00000 -0.00778 -0.00778 0.00449 D112 -3.13192 -0.00014 0.00000 -0.00603 -0.00603 -3.13794 D113 -3.13798 0.00002 0.00000 0.00056 0.00056 -3.13742 D114 -0.00493 0.00006 0.00000 0.00272 0.00273 -0.00221 D115 0.00621 -0.00003 0.00000 -0.00119 -0.00119 0.00502 D116 3.13925 0.00002 0.00000 0.00097 0.00098 3.14023 D117 -0.00627 0.00000 0.00000 0.00019 0.00019 -0.00608 D118 3.12993 0.00003 0.00000 0.00128 0.00127 3.13121 D119 -3.13916 -0.00005 0.00000 -0.00203 -0.00202 -3.14119 D120 -0.00296 -0.00002 0.00000 -0.00095 -0.00095 -0.00391 D121 3.11709 -0.00003 0.00000 -0.00103 -0.00103 3.11606 D122 0.00082 0.00002 0.00000 0.00113 0.00113 0.00194 D123 -0.01925 -0.00005 0.00000 -0.00207 -0.00207 -0.02133 D124 -3.13552 0.00000 0.00000 0.00008 0.00008 -3.13544 Item Value Threshold Converged? Maximum Force 0.003654 0.000002 NO RMS Force 0.000543 0.000001 NO Maximum Displacement 0.203427 0.000006 NO RMS Displacement 0.048323 0.000004 NO Predicted change in Energy=-2.177770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.923227 8.053882 6.697534 2 9 0 -1.693166 11.054209 3.020901 3 9 0 2.334007 9.152397 -0.050204 4 8 0 1.148253 8.318575 4.511486 5 7 0 1.056956 11.282382 4.998578 6 7 0 2.321976 11.078973 5.420972 7 7 0 2.184270 12.986099 4.222187 8 7 0 -0.482551 7.329466 6.502944 9 7 0 3.611120 4.040521 12.004794 10 6 0 2.956515 12.126678 4.932954 11 6 0 0.997402 12.417985 4.282553 12 6 0 0.013033 10.320115 5.241977 13 6 0 0.040644 9.137297 4.245383 14 6 0 -1.280913 8.320815 4.392854 15 6 0 -1.281071 7.102966 3.468427 16 6 0 -1.440341 7.878883 5.816022 17 6 0 -2.177672 7.334373 8.061172 18 6 0 -0.876861 7.017774 7.784065 19 6 0 2.848438 4.545993 11.293178 20 6 0 0.079522 6.388894 8.699662 21 6 0 -0.166054 6.329944 10.075170 22 6 0 0.735729 5.724806 10.928299 23 6 0 1.912732 5.170327 10.414691 24 6 0 2.172618 5.230833 9.042889 25 6 0 1.261202 5.835222 8.197750 26 6 0 0.184784 9.630634 2.817021 27 6 0 1.218312 9.165490 2.010009 28 6 0 1.329327 9.617419 0.707948 29 6 0 0.445215 10.527722 0.159064 30 6 0 -0.585914 11.004029 0.955976 31 6 0 -0.693781 10.549030 2.254737 32 1 0 4.009731 12.279178 5.101176 33 1 0 0.079827 12.779010 3.848319 34 1 0 0.982196 7.901425 5.371803 35 1 0 -2.111427 8.977326 4.134183 36 1 0 -2.730925 7.167068 8.969033 37 1 0 -1.061285 6.774947 10.486167 38 1 0 0.541104 5.684926 11.990155 39 1 0 3.082768 4.802729 8.648390 40 1 0 1.453891 5.878075 7.136109 41 1 0 1.928168 8.457473 2.406253 42 1 0 0.568455 10.855899 -0.862148 43 1 0 -1.301561 11.723221 0.586202 44 1 0 -0.940617 10.838457 5.191239 45 1 0 0.147120 9.931428 6.248690 46 1 0 -0.425056 6.469699 3.692839 47 1 0 -2.192390 6.523506 3.603320 48 1 0 -1.219863 7.414913 2.427233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902310 0.000000 3 F 8.624223 5.409871 0.000000 4 O 4.628802 4.216539 4.786470 0.000000 5 N 5.399214 3.395061 5.626536 3.004954 0.000000 6 N 6.188129 4.677854 5.800483 3.134420 1.349098 7 N 7.519350 4.495531 5.742214 4.789866 2.185469 8 N 2.553339 5.240603 7.362053 2.757491 4.500971 9 N 9.325866 12.571301 13.156188 8.973133 10.394968 10 C 7.367005 5.140590 5.836585 4.236637 2.079775 11 C 6.344199 3.269680 5.587787 4.108568 1.343813 12 C 3.984480 2.895373 5.895563 2.414230 1.440477 13 C 3.996418 2.860071 4.869478 1.402824 2.490298 14 C 2.842534 3.086042 5.787913 2.432061 3.821441 15 C 3.745404 3.997803 5.445156 2.909861 5.027450 16 C 1.733966 4.237844 7.090851 2.931887 4.299827 17 C 1.712616 6.283014 9.458060 4.962932 5.952233 18 C 2.538047 6.296578 8.731670 4.062381 5.448437 19 C 8.169293 11.463578 12.253813 7.944454 9.392036 20 C 3.974569 7.560153 9.448800 4.733568 6.212859 21 C 4.688538 8.626324 10.804617 6.052820 7.196817 22 C 6.059037 9.840173 11.611650 6.933491 8.133353 23 C 6.746751 10.113887 11.204838 6.733775 8.211203 24 C 6.279963 9.226068 9.903992 5.578269 7.363586 25 C 4.968153 7.922492 8.954513 4.446160 6.320440 26 C 5.215770 2.365339 3.615087 2.349678 2.871959 27 C 6.353023 3.614674 2.342953 2.641886 3.665899 28 C 7.510260 4.068118 1.341798 4.023268 4.610401 29 C 7.760018 3.611091 2.345815 4.931347 4.936055 30 C 6.865267 2.343597 3.600955 4.781282 4.372544 31 C 5.561891 1.356829 4.053497 3.668915 3.336398 32 H 8.274502 6.192829 6.254721 4.921602 3.118174 33 H 6.281973 2.608268 5.782052 4.634308 2.125505 34 H 4.127121 4.756505 5.726298 0.970429 3.402316 35 H 2.842980 2.393279 6.107506 3.346912 4.012370 36 H 2.446043 7.181022 10.532887 6.020274 6.859180 37 H 4.410923 8.627951 11.322340 6.554513 7.410637 38 H 6.754656 10.689653 12.657334 7.952057 8.971051 39 H 7.102662 9.672600 9.754271 5.763462 7.707850 40 H 4.907713 7.323337 7.945999 3.596957 5.825215 41 H 6.489531 4.498321 2.584919 2.249349 3.931828 42 H 8.785894 4.498036 2.584250 5.970773 5.896494 43 H 7.310419 2.555130 4.497945 5.744655 5.022550 44 H 3.735441 2.307216 6.406144 3.342939 2.055355 45 H 3.626798 3.881483 6.713079 2.573215 2.053207 46 H 4.216478 4.803888 5.368396 2.561996 5.202233 47 H 3.528503 4.595183 6.383383 3.899607 5.928904 48 H 4.641681 3.717652 4.667605 3.281568 5.172334 6 7 8 9 10 6 N 0.000000 7 N 2.256807 0.000000 8 N 4.805709 6.656672 0.000000 9 N 9.723601 11.942707 7.605634 0.000000 10 C 1.318517 1.356524 6.107805 10.762220 0.000000 11 C 2.200783 1.317214 5.745731 11.689587 2.084707 12 C 2.437031 3.586323 3.283234 9.905314 3.467455 13 C 3.218166 4.405559 2.939144 9.946552 4.232192 14 C 4.652448 5.813906 2.464271 10.009722 5.721197 15 C 5.709904 6.869352 3.145986 10.304449 6.733472 16 C 4.954965 6.462335 1.300416 8.862911 6.177047 17 C 6.421801 8.105946 2.302506 7.740267 7.688421 18 C 5.684198 7.594630 1.376192 6.842555 6.994605 19 C 8.799989 11.030659 6.464485 1.159130 9.896005 20 C 6.146158 8.246264 2.454827 5.376890 7.442267 21 C 7.099657 9.169833 3.722904 4.819954 8.354337 22 C 7.843082 9.989824 4.862398 3.501933 9.047652 23 C 7.747052 9.975326 5.069619 2.586390 8.917945 24 C 6.880504 9.131455 4.231490 3.501287 8.065900 25 C 6.027658 8.233602 2.854086 4.820441 7.288031 26 C 3.666856 4.151094 4.396218 11.287352 4.288344 27 C 4.063761 4.519277 5.142993 11.484188 4.509278 28 C 5.033298 4.942551 6.488421 12.803402 5.176369 29 C 5.613714 5.057361 7.164803 13.871844 5.626128 30 C 5.328942 4.719180 6.654468 13.717942 5.442931 31 C 4.404619 4.253628 5.334554 12.488254 4.794422 32 H 2.095538 2.145849 6.829729 10.756128 1.077414 33 H 3.223444 2.147404 6.087761 12.464322 3.142818 34 H 3.448802 5.349814 1.937034 8.112608 4.684366 35 H 5.072258 5.876310 3.313564 10.911742 6.020007 36 H 7.309141 8.975122 3.341130 7.694978 8.557723 37 H 7.458371 9.399441 4.063064 5.622694 8.696086 38 H 8.684551 10.786494 5.819095 3.482713 9.855682 39 H 7.098329 9.346985 4.868146 3.482178 8.213442 40 H 5.544782 7.716761 2.501448 5.633324 6.793880 41 H 4.014459 4.885864 4.885370 10.699242 4.572175 42 H 6.527036 5.744483 8.233160 14.874992 6.395383 43 H 6.076189 5.192905 7.415099 14.613096 6.098216 44 H 3.279502 3.913611 3.774044 10.646820 4.112646 45 H 2.594605 4.193771 2.689114 8.935033 3.800393 46 H 5.637201 7.039337 2.939250 9.554068 6.706289 47 H 6.666006 7.829640 3.461349 10.508602 7.724939 48 H 5.910366 6.771122 4.142746 11.245203 6.776540 11 12 13 14 15 11 C 0.000000 12 C 2.508094 0.000000 13 C 3.417555 1.546939 0.000000 14 C 4.689317 2.528341 1.560418 0.000000 15 C 5.839835 3.894899 2.547370 1.528961 0.000000 16 C 5.375646 2.898524 2.498766 1.498709 2.477623 17 C 7.085349 4.654214 4.767778 3.903051 4.685163 18 C 6.703412 4.261406 4.225691 3.655337 4.335363 19 C 10.702498 8.831594 8.867649 8.883428 9.209652 20 C 7.530159 5.235887 5.234103 4.912402 5.452241 21 C 8.483648 6.270032 6.473822 6.123332 6.744618 22 C 9.435733 7.346660 7.535888 7.315610 7.849617 23 C 9.537793 7.542291 7.569804 7.509159 7.885814 24 C 8.700408 6.709064 6.543840 6.564883 6.819639 25 C 7.663624 5.514416 5.292888 5.207471 5.516957 26 C 3.252300 2.526914 1.518017 2.519354 2.993688 27 C 3.973913 3.637509 2.526775 3.554933 3.553576 28 C 4.553147 4.773241 3.795349 4.698198 4.555974 29 C 4.569592 5.105476 4.335316 5.076903 5.065659 30 C 3.946173 4.381356 3.833727 4.415291 4.691903 31 C 3.234986 3.078245 2.548537 3.143439 3.700447 32 H 3.124666 4.453240 5.133951 6.645395 7.579685 33 H 1.077424 2.827173 3.663505 4.692935 5.849259 34 H 4.646075 2.608868 1.919041 2.501177 3.063127 35 H 4.639501 2.746566 2.160871 1.089803 2.155446 36 H 7.964650 5.600175 5.820332 4.937112 5.688835 37 H 8.635213 6.420585 6.763307 6.290183 7.028838 38 H 10.244483 8.203764 8.494164 8.245401 8.828986 39 H 9.022273 7.174153 6.886906 7.037629 7.153055 40 H 7.149937 5.039398 4.579967 4.579473 4.736271 41 H 4.480233 3.895961 2.721637 3.776699 3.641719 42 H 5.393706 6.152715 5.414707 6.120610 6.021556 43 H 4.408054 5.037172 4.677406 5.105624 5.445585 44 H 2.660176 1.086600 2.179784 2.663032 4.127697 45 H 3.282018 1.087441 2.157595 2.842090 4.215422 46 H 6.144368 4.173422 2.763740 2.156186 1.088186 47 H 6.736543 4.686505 3.497226 2.164364 1.088335 48 H 5.778339 4.228831 2.803775 2.165190 1.088643 16 17 18 19 20 16 C 0.000000 17 C 2.425045 0.000000 18 C 2.220858 1.367162 0.000000 19 C 7.713691 6.594142 5.683435 0.000000 20 C 3.584052 2.529135 1.465768 4.217761 0.000000 21 C 4.707798 3.018555 2.495500 3.708529 1.398501 22 C 5.959086 4.393066 3.762767 2.446687 2.416287 23 C 6.302946 5.191681 4.256182 1.427263 2.790500 24 C 5.520717 4.930890 3.751949 2.447354 2.416602 25 C 4.140956 3.753927 2.478080 3.709866 1.398156 26 C 3.834537 6.193153 5.711887 10.236888 6.717546 27 C 4.817627 7.176508 6.507085 10.496394 7.331970 28 C 6.065146 8.460570 7.854734 11.835293 8.709356 29 C 6.524788 8.917418 8.497545 12.865655 9.497655 30 C 5.840945 8.153765 7.911870 12.663284 9.039190 31 C 4.513291 6.800783 6.563289 11.413904 7.709850 32 H 7.041086 8.455568 7.665445 9.974550 7.942990 33 H 5.494908 7.244895 7.042527 11.440005 8.023036 34 H 2.463032 4.187961 3.171110 7.057229 3.765265 35 H 2.117904 4.257338 4.322689 9.771806 5.687164 36 H 3.480483 1.076239 2.205445 6.587942 2.928604 37 H 4.813793 2.727613 2.719251 4.572247 2.154547 38 H 6.845399 5.054634 4.634468 2.665847 3.396465 39 H 6.159834 5.867391 4.618673 2.667532 3.396769 40 H 3.757984 4.020546 2.674166 4.582623 2.143484 41 H 4.827852 7.077951 6.233922 9.753154 6.877755 42 H 7.582602 9.978377 9.569595 13.883991 10.565103 43 H 6.492243 8.712333 8.609927 13.541582 9.807684 44 H 3.065804 4.695256 4.617838 9.549121 5.757458 45 H 2.630622 3.928669 3.448955 7.857919 4.308292 46 H 2.743084 4.785567 4.152426 8.495974 5.032833 47 H 2.701606 4.531023 4.410618 9.405022 5.581434 48 H 3.427502 5.715344 5.382473 10.167928 6.487255 21 22 23 24 25 21 C 0.000000 22 C 1.381026 0.000000 23 C 2.404441 1.398776 0.000000 24 C 2.782631 2.421452 1.397513 0.000000 25 C 2.409672 2.782843 2.404456 1.382109 0.000000 26 C 7.981126 9.019527 8.978014 7.878526 6.672037 27 C 8.660462 9.571159 9.331786 8.115025 7.027137 28 C 10.039348 10.952642 10.692888 9.456454 8.390875 29 C 10.785368 11.795289 11.663327 10.486339 9.343761 30 C 10.255879 11.360641 11.390461 10.312006 9.086897 31 C 8.901593 10.027328 10.114802 9.087270 7.833348 32 H 8.807450 9.361316 9.119573 8.281983 7.659487 33 H 8.967975 10.015893 10.216107 9.398846 8.278248 34 H 5.090157 5.972694 5.809950 4.693192 3.511840 35 H 6.788846 8.052651 8.374478 7.515627 6.144918 36 H 2.915970 4.235154 5.257419 5.272494 4.278524 37 H 1.080919 2.127801 3.380043 3.863349 3.393211 38 H 2.140861 1.080281 2.151340 3.399179 3.863091 39 H 3.863021 3.399529 2.150333 1.080405 2.141780 40 H 3.386220 3.862635 3.385342 2.138060 1.079836 41 H 8.229486 9.028546 8.656827 7.383489 6.392377 42 H 11.859541 12.859656 12.700391 11.503238 10.381178 43 H 10.973483 12.128087 12.242194 11.213233 9.958511 44 H 6.691743 7.865966 8.219109 7.481503 6.238547 45 H 5.264097 6.319879 6.568184 5.831448 4.671072 46 H 6.389113 7.365743 7.234426 6.075009 4.851829 47 H 6.784420 7.928879 8.067088 7.093181 5.788767 48 H 7.796064 8.885321 8.868529 7.748938 6.476879 26 27 28 29 30 26 C 0.000000 27 C 1.391332 0.000000 28 C 2.399655 1.382725 0.000000 29 C 2.817327 2.424738 1.382599 0.000000 30 C 2.437966 2.783243 2.377468 1.387503 0.000000 31 C 1.389781 2.372799 2.711720 2.385291 1.380377 32 H 5.182892 5.200230 5.793961 6.340177 6.318912 33 H 3.314643 4.211063 4.628049 4.337327 3.458239 34 H 3.186367 3.599342 4.981634 5.861606 5.620022 35 H 2.726593 3.954071 4.897713 4.974105 4.066413 36 H 7.240011 8.247313 9.525512 9.949745 9.139608 37 H 8.277888 9.097060 10.459839 11.090623 10.437224 38 H 9.992095 10.591329 11.973888 12.784232 12.301062 39 H 8.106284 8.159533 9.450207 10.573594 10.539857 40 H 5.860619 6.094218 7.437706 8.444869 8.284338 41 H 2.141127 1.078051 2.142037 3.396313 3.861199 42 H 3.896763 3.395451 2.139617 1.079705 2.158723 43 H 3.400690 3.862509 3.372062 2.159374 1.079871 44 H 2.891759 4.192852 5.171409 5.228754 4.253314 45 H 3.445032 4.438527 5.674155 6.126008 5.449829 46 H 3.336236 3.577690 4.679271 5.450917 5.298721 47 H 3.990422 4.599087 5.509806 5.903694 5.446493 48 H 2.652242 3.030394 3.782240 4.196029 3.930425 31 32 33 34 35 31 C 0.000000 32 H 5.763563 0.000000 33 H 2.847944 4.154953 0.000000 34 H 4.419820 5.329533 5.189037 0.000000 35 H 2.830599 7.021814 4.397285 3.501394 0.000000 36 H 7.789056 9.302173 8.100366 5.221744 5.199672 37 H 9.062847 9.220080 9.022856 5.621520 6.804481 38 H 10.952754 10.147589 10.808714 6.993570 8.921441 39 H 9.389414 8.327020 9.781585 4.974973 8.048912 40 H 7.089296 7.186612 7.766629 2.725660 5.597178 41 H 3.357408 5.118686 4.916462 3.162047 4.424287 42 H 3.376741 7.030601 5.111322 6.911023 5.972782 43 H 2.128880 6.993133 3.696529 6.536332 4.558946 44 H 2.961037 5.156523 2.571087 3.515105 2.439666 45 H 4.127979 4.663527 3.724921 2.363724 3.237666 46 H 4.333739 7.443171 6.331388 2.617081 3.053984 47 H 4.502149 8.592883 6.659904 3.886411 2.511892 48 H 3.182641 7.626250 5.699317 3.708941 2.479858 36 37 38 39 40 36 H 0.000000 37 H 2.289793 0.000000 38 H 4.693623 2.453115 0.000000 39 H 6.284261 4.943707 4.290189 0.000000 40 H 4.746977 4.284084 4.942899 2.469130 0.000000 41 H 8.151219 8.777968 10.072842 7.324926 5.408306 42 H 11.006612 12.169407 13.853570 11.550454 9.462286 43 H 9.647459 11.070341 13.034821 11.494104 9.201062 44 H 5.563814 6.675548 8.659078 8.035517 5.841367 45 H 4.829606 5.420316 7.152092 6.378099 4.350268 46 H 5.800135 6.829880 8.390160 6.296119 3.966935 47 H 5.430936 6.979699 8.860825 7.499407 5.117866 48 H 6.718622 8.085859 9.876403 8.002433 5.628885 41 42 43 44 45 41 H 0.000000 42 H 4.275946 0.000000 43 H 4.940531 2.519311 0.000000 44 H 4.653510 6.238677 4.703132 0.000000 45 H 4.484306 7.183049 6.113343 1.767505 0.000000 46 H 3.338295 6.401072 6.165951 4.647262 4.340890 47 H 4.706612 6.806783 6.077303 4.765209 4.907670 48 H 3.316243 5.085124 4.685893 4.408895 4.775460 46 47 48 46 H 0.000000 47 H 1.770418 0.000000 48 H 1.768306 1.767370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375958 0.0708069 0.0660169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3017010084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.2618158053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.018552 -0.012112 0.014226 Rot= 1.000000 0.000379 0.000088 -0.000329 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1277 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2040 1015. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55488721 A.U. after 10 cycles NFock= 10 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 0.000691590 -0.000347035 -0.000329735 2 9 -0.000312919 -0.000680383 -0.000022092 3 9 0.000607852 -0.000301110 -0.000381632 4 8 0.002095989 0.001869887 -0.002688031 5 7 0.001953645 0.001329958 0.000112362 6 7 0.000167107 -0.001421673 0.000821236 7 7 0.000413540 0.001079875 -0.000407957 8 7 -0.000945413 -0.000646619 0.001489663 9 7 -0.000089683 -0.000126769 0.000129505 10 6 -0.002251744 -0.000200609 -0.000592200 11 6 -0.000144135 -0.000288253 0.000446439 12 6 -0.000491995 -0.000141867 0.000073509 13 6 -0.000053449 -0.000002116 -0.000176350 14 6 0.000731551 -0.000153071 -0.000527639 15 6 -0.000250610 -0.000051273 -0.000119674 16 6 -0.001707392 0.001191675 -0.000134203 17 6 0.000332403 -0.000042575 -0.000109492 18 6 0.000044020 -0.000185893 0.000662420 19 6 0.000315621 0.000177486 -0.000191617 20 6 0.000141397 -0.000091147 -0.000003147 21 6 -0.000097406 0.000048630 -0.000189801 22 6 0.000304163 -0.000174672 0.000084125 23 6 -0.000424945 0.000053881 0.000046122 24 6 0.000274672 -0.000177977 0.000185358 25 6 -0.000327054 0.000280163 0.000047050 26 6 0.000061056 -0.000194103 0.000242328 27 6 -0.000163293 -0.000177477 0.000095555 28 6 -0.000896305 0.000454549 0.000703720 29 6 0.000361565 -0.000227643 -0.000270972 30 6 -0.000063131 -0.000017839 0.000183175 31 6 -0.000081113 0.000029178 -0.000008845 32 1 -0.000173253 -0.000096146 -0.000010020 33 1 0.000298749 0.000198419 0.000063625 34 1 -0.000570921 -0.001376992 0.000886869 35 1 -0.000051955 0.000255770 -0.000247434 36 1 -0.000022137 0.000080788 -0.000094386 37 1 0.000029937 -0.000062927 -0.000013648 38 1 0.000001077 -0.000000359 -0.000065843 39 1 -0.000075452 0.000021260 0.000028704 40 1 0.000067679 -0.000086581 -0.000005238 41 1 0.000048966 -0.000093491 0.000045436 42 1 -0.000083110 0.000042835 0.000045117 43 1 0.000031680 0.000005249 -0.000026059 44 1 0.000436817 0.000414624 0.000088744 45 1 -0.000027073 -0.000005859 -0.000033627 46 1 0.000061630 0.000011474 0.000054381 47 1 -0.000055456 -0.000128625 -0.000003247 48 1 -0.000112766 -0.000044616 0.000117448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688031 RMS 0.000583291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090260 RMS 0.000494369 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= -4.85D-05 DEPred=-2.18D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.73D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00221 0.00328 0.00385 0.00658 0.00788 Eigenvalues --- 0.00999 0.01213 0.01322 0.01375 0.01543 Eigenvalues --- 0.01717 0.01730 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 0.02293 0.02295 Eigenvalues --- 0.02298 0.02312 0.02317 0.02341 0.02392 Eigenvalues --- 0.02490 0.02547 0.02584 0.04227 0.04462 Eigenvalues --- 0.04734 0.05130 0.05422 0.05633 0.05692 Eigenvalues --- 0.05828 0.06571 0.07183 0.09565 0.12749 Eigenvalues --- 0.15317 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 0.16317 Eigenvalues --- 0.17120 0.17514 0.18345 0.21986 0.22148 Eigenvalues --- 0.22373 0.22837 0.23363 0.23489 0.23623 Eigenvalues --- 0.23806 0.24310 0.24553 0.24795 0.24967 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26475 0.27654 0.29494 0.29809 Eigenvalues --- 0.31105 0.31566 0.33389 0.34433 0.34901 Eigenvalues --- 0.34971 0.35026 0.35058 0.35083 0.35463 Eigenvalues --- 0.35827 0.35950 0.35956 0.35995 0.36005 Eigenvalues --- 0.36042 0.36220 0.36252 0.36294 0.36459 Eigenvalues --- 0.36632 0.39096 0.41254 0.42161 0.42918 Eigenvalues --- 0.43582 0.43809 0.44653 0.46072 0.46111 Eigenvalues --- 0.47173 0.47308 0.47450 0.47817 0.47938 Eigenvalues --- 0.48460 0.48812 0.48929 0.49660 0.52128 Eigenvalues --- 0.52655 0.53651 0.54547 0.56429 0.59277 Eigenvalues --- 0.62354 0.64710 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.52665658D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53969 0.46031 Iteration 1 RMS(Cart)= 0.08862248 RMS(Int)= 0.00124097 Iteration 2 RMS(Cart)= 0.00247367 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27672 -0.00063 0.00053 -0.00275 -0.00221 3.27451 R2 3.23638 0.00013 0.00091 -0.00276 -0.00185 3.23452 R3 2.56403 -0.00004 0.00118 -0.00379 -0.00261 2.56143 R4 2.53563 0.00077 -0.00203 0.00722 0.00519 2.54082 R5 2.65095 0.00057 -0.00190 0.00674 0.00484 2.65580 R6 1.83384 0.00148 -0.00114 0.00517 0.00403 1.83788 R7 2.54943 -0.00090 -0.00104 0.00238 0.00135 2.55077 R8 2.53944 0.00010 0.00206 -0.00643 -0.00437 2.53507 R9 2.72211 0.00052 -0.00218 0.00765 0.00547 2.72758 R10 2.49164 0.00001 -0.00024 0.00073 0.00050 2.49213 R11 2.56346 -0.00009 -0.00006 0.00009 0.00003 2.56349 R12 2.48917 -0.00048 -0.00270 0.00816 0.00546 2.49464 R13 2.45743 0.00106 -0.00026 0.00175 0.00150 2.45893 R14 2.60063 0.00019 -0.00023 0.00096 0.00073 2.60136 R15 2.19044 0.00008 -0.00043 0.00141 0.00097 2.19141 R16 2.03602 -0.00019 -0.00042 0.00106 0.00063 2.03665 R17 2.03604 -0.00021 0.00014 -0.00076 -0.00063 2.03541 R18 2.92329 0.00102 0.00017 0.00152 0.00169 2.92498 R19 2.05338 -0.00019 0.00067 -0.00244 -0.00177 2.05161 R20 2.05497 -0.00003 0.00031 -0.00104 -0.00073 2.05424 R21 2.94876 0.00116 0.00110 -0.00105 0.00005 2.94881 R22 2.86864 -0.00099 -0.00093 0.00114 0.00021 2.86884 R23 2.88932 0.00014 0.00003 0.00018 0.00021 2.88952 R24 2.83215 0.00164 0.00020 0.00221 0.00241 2.83456 R25 2.05943 0.00025 0.00060 -0.00151 -0.00091 2.05852 R26 2.05637 0.00005 -0.00021 0.00077 0.00055 2.05693 R27 2.05665 0.00011 0.00040 -0.00109 -0.00069 2.05597 R28 2.05724 -0.00013 -0.00009 0.00008 -0.00001 2.05722 R29 2.58356 -0.00044 -0.00016 -0.00002 -0.00018 2.58338 R30 2.03380 -0.00008 -0.00021 0.00054 0.00033 2.03413 R31 2.76990 0.00017 0.00023 -0.00046 -0.00023 2.76967 R32 2.69714 0.00009 0.00076 -0.00230 -0.00154 2.69560 R33 2.64278 -0.00006 -0.00077 0.00238 0.00161 2.64439 R34 2.64213 -0.00012 -0.00092 0.00277 0.00185 2.64398 R35 2.60976 0.00021 0.00014 -0.00019 -0.00006 2.60970 R36 2.04264 -0.00006 0.00034 -0.00116 -0.00082 2.04182 R37 2.64330 -0.00024 -0.00082 0.00230 0.00148 2.64479 R38 2.04144 -0.00006 0.00006 -0.00030 -0.00024 2.04120 R39 2.64092 -0.00014 -0.00067 0.00196 0.00129 2.64221 R40 2.61181 0.00023 0.00027 -0.00058 -0.00031 2.61149 R41 2.04167 -0.00008 -0.00001 -0.00010 -0.00011 2.04156 R42 2.04059 0.00001 0.00008 -0.00022 -0.00015 2.04045 R43 2.62924 -0.00036 -0.00058 0.00139 0.00081 2.63004 R44 2.62631 -0.00032 -0.00026 0.00043 0.00017 2.62648 R45 2.61297 -0.00022 0.00003 -0.00036 -0.00033 2.61264 R46 2.03722 0.00011 0.00007 -0.00007 0.00001 2.03723 R47 2.61273 -0.00010 0.00001 -0.00014 -0.00013 2.61260 R48 2.62200 0.00023 0.00001 0.00025 0.00027 2.62227 R49 2.04035 -0.00004 -0.00006 0.00014 0.00008 2.04042 R50 2.60853 -0.00004 -0.00037 0.00112 0.00076 2.60929 R51 2.04066 -0.00001 0.00010 -0.00034 -0.00024 2.04042 A1 1.56089 0.00072 -0.00010 0.00181 0.00171 1.56260 A2 1.85869 0.00020 0.00278 -0.00814 -0.00536 1.85333 A3 1.91324 0.00089 0.00125 -0.00201 -0.00075 1.91249 A4 2.12459 -0.00072 -0.00227 0.00565 0.00338 2.12797 A5 2.24264 -0.00016 0.00105 -0.00361 -0.00257 2.24008 A6 1.78807 -0.00145 -0.00329 0.00697 0.00368 1.79175 A7 1.78819 -0.00116 -0.00207 0.00390 0.00183 1.79002 A8 1.95670 0.00097 0.00132 -0.00177 -0.00045 1.95625 A9 2.00798 0.00158 0.00370 -0.00787 -0.00417 2.00381 A10 2.12366 -0.00086 -0.00191 0.00387 0.00196 2.12562 A11 2.15152 -0.00072 -0.00179 0.00399 0.00220 2.15372 A12 1.92726 0.00014 0.00042 -0.00098 -0.00057 1.92669 A13 2.13608 0.00021 0.00030 -0.00015 0.00015 2.13623 A14 2.21977 -0.00036 -0.00070 0.00106 0.00036 2.22013 A15 1.97033 0.00100 0.00171 -0.00276 -0.00105 1.96928 A16 1.88544 -0.00066 0.00059 -0.00286 -0.00228 1.88317 A17 1.88162 -0.00032 -0.00143 0.00210 0.00067 1.88229 A18 1.92872 0.00041 -0.00139 0.00815 0.00677 1.93548 A19 1.89749 -0.00059 -0.00048 -0.00141 -0.00190 1.89559 A20 1.89859 0.00012 0.00102 -0.00345 -0.00244 1.89615 A21 1.91573 -0.00029 0.00214 -0.00575 -0.00360 1.91213 A22 1.92345 0.00164 0.00172 0.00224 0.00397 1.92742 A23 1.86836 -0.00104 -0.00269 0.00270 0.00001 1.86836 A24 1.90084 -0.00066 0.00112 -0.00414 -0.00301 1.89783 A25 1.93841 0.00138 -0.00023 0.00376 0.00353 1.94194 A26 1.91707 -0.00101 -0.00210 0.00134 -0.00076 1.91630 A27 1.93877 -0.00035 -0.00025 0.00317 0.00291 1.94168 A28 1.91148 0.00194 0.00359 -0.00106 0.00252 1.91400 A29 1.88366 -0.00073 -0.00192 0.00016 -0.00175 1.88191 A30 1.91692 -0.00055 -0.00003 0.00200 0.00196 1.91888 A31 1.91373 0.00045 0.00014 -0.00242 -0.00228 1.91145 A32 1.89860 -0.00077 -0.00159 -0.00200 -0.00359 1.89501 A33 1.91640 -0.00011 -0.00123 0.00351 0.00227 1.91868 A34 1.92755 0.00010 0.00164 -0.00487 -0.00323 1.92433 A35 1.92838 0.00002 -0.00060 0.00201 0.00141 1.92979 A36 1.90000 -0.00001 0.00046 -0.00157 -0.00111 1.89889 A37 1.89628 0.00006 -0.00086 0.00296 0.00210 1.89838 A38 1.89461 -0.00006 0.00058 -0.00203 -0.00145 1.89317 A39 1.98665 -0.00119 -0.00074 -0.00013 -0.00087 1.98578 A40 2.14596 -0.00090 -0.00175 0.00342 0.00167 2.14763 A41 2.15058 0.00209 0.00248 -0.00330 -0.00081 2.14976 A42 1.92848 0.00006 0.00032 -0.00110 -0.00079 1.92769 A43 2.10969 -0.00012 0.00060 -0.00218 -0.00158 2.10810 A44 2.24476 0.00006 -0.00095 0.00337 0.00242 2.24718 A45 1.99199 -0.00056 -0.00079 0.00119 0.00040 1.99239 A46 2.08487 0.00021 0.00021 -0.00016 0.00005 2.08492 A47 2.20627 0.00034 0.00058 -0.00103 -0.00046 2.20581 A48 2.11518 0.00005 0.00071 -0.00215 -0.00144 2.11375 A49 2.09107 0.00007 0.00015 -0.00031 -0.00017 2.09091 A50 2.07693 -0.00012 -0.00086 0.00246 0.00160 2.07853 A51 2.10761 0.00005 0.00045 -0.00129 -0.00084 2.10677 A52 2.09677 -0.00001 -0.00083 0.00263 0.00180 2.09857 A53 2.07866 -0.00004 0.00037 -0.00128 -0.00091 2.07775 A54 2.09015 0.00002 0.00093 -0.00293 -0.00200 2.08815 A55 2.10104 -0.00002 0.00092 -0.00297 -0.00205 2.09900 A56 2.09195 -0.00000 -0.00186 0.00591 0.00405 2.09600 A57 2.09330 0.00009 0.00064 -0.00182 -0.00118 2.09212 A58 2.09578 -0.00009 0.00120 -0.00400 -0.00280 2.09298 A59 2.09410 -0.00000 -0.00184 0.00582 0.00398 2.09808 A60 2.09040 -0.00001 0.00134 -0.00429 -0.00295 2.08745 A61 2.09200 0.00001 -0.00177 0.00563 0.00386 2.09586 A62 2.10078 0.00001 0.00043 -0.00135 -0.00091 2.09986 A63 2.10714 0.00007 -0.00002 0.00023 0.00021 2.10735 A64 2.08063 0.00007 -0.00106 0.00362 0.00256 2.08319 A65 2.09539 -0.00013 0.00108 -0.00386 -0.00278 2.09261 A66 2.10326 -0.00026 -0.00122 0.00333 0.00209 2.10535 A67 2.13580 -0.00007 0.00036 -0.00127 -0.00093 2.13488 A68 2.04411 0.00033 0.00087 -0.00210 -0.00124 2.04287 A69 2.09043 -0.00016 -0.00011 -0.00011 -0.00022 2.09022 A70 2.08921 0.00006 -0.00083 0.00279 0.00196 2.09116 A71 2.10354 0.00009 0.00092 -0.00266 -0.00174 2.10180 A72 2.07021 -0.00015 0.00075 -0.00275 -0.00199 2.06822 A73 2.07449 0.00003 -0.00008 0.00028 0.00020 2.07469 A74 2.13849 0.00013 -0.00068 0.00247 0.00179 2.14028 A75 2.06374 -0.00010 0.00059 -0.00204 -0.00145 2.06229 A76 2.09742 0.00015 -0.00121 0.00426 0.00305 2.10047 A77 2.12201 -0.00005 0.00061 -0.00219 -0.00158 2.12042 A78 2.07752 -0.00006 -0.00006 0.00010 0.00005 2.07756 A79 2.12287 -0.00001 0.00067 -0.00221 -0.00154 2.12133 A80 2.08279 0.00007 -0.00061 0.00212 0.00150 2.08429 A81 2.07511 -0.00027 0.00068 -0.00269 -0.00202 2.07309 A82 2.05570 0.00041 -0.00004 0.00112 0.00107 2.05677 A83 2.15206 -0.00014 -0.00062 0.00171 0.00108 2.15315 A84 3.14395 -0.00028 -0.00201 -0.00259 -0.00460 3.13935 A85 3.13897 0.00024 0.00241 0.00013 0.00254 3.14150 D1 -0.00206 0.00009 0.00065 0.00176 0.00242 0.00036 D2 3.13904 -0.00016 -0.00165 -0.00131 -0.00297 3.13607 D3 0.00728 -0.00006 -0.00046 -0.00114 -0.00160 0.00568 D4 -3.11206 -0.00003 0.00121 -0.00510 -0.00390 -3.11596 D5 1.18265 0.00025 -0.01576 0.06732 0.05155 1.23420 D6 -0.91080 0.00021 -0.01961 0.07467 0.05507 -0.85574 D7 -2.99499 0.00113 -0.01644 0.07020 0.05376 -2.94124 D8 0.00707 -0.00007 -0.00029 -0.00106 -0.00135 0.00572 D9 3.07594 -0.00002 0.00022 -0.00087 -0.00066 3.07529 D10 -0.00848 0.00001 -0.00012 0.00124 0.00112 -0.00736 D11 -3.13781 0.00008 -0.00151 0.00700 0.00549 -3.13232 D12 -3.07104 -0.00001 -0.00049 0.00054 0.00004 -3.07099 D13 0.08281 0.00005 -0.00189 0.00630 0.00441 0.08723 D14 -1.39778 0.00054 -0.00614 0.03163 0.02549 -1.37230 D15 2.74734 -0.00018 -0.00592 0.02512 0.01921 2.76654 D16 0.69836 0.00020 -0.00666 0.02959 0.02292 0.72129 D17 1.65627 0.00063 -0.00557 0.03204 0.02647 1.68274 D18 -0.48180 -0.00008 -0.00534 0.02553 0.02019 -0.46161 D19 -2.53078 0.00030 -0.00609 0.03000 0.02391 -2.50687 D20 -0.00364 0.00010 0.00059 0.00063 0.00122 -0.00241 D21 3.13020 0.00003 0.00031 -0.00029 0.00002 3.13022 D22 -0.00121 -0.00009 -0.00066 0.00007 -0.00059 -0.00180 D23 -3.13491 -0.00002 -0.00037 0.00101 0.00064 -3.13427 D24 0.00574 0.00004 0.00043 -0.00076 -0.00033 0.00542 D25 3.13434 -0.00003 0.00191 -0.00687 -0.00496 3.12939 D26 -0.00380 -0.00008 -0.00065 -0.00187 -0.00252 -0.00632 D27 3.13829 0.00017 0.00168 0.00121 0.00288 3.14116 D28 0.00971 0.00003 0.00028 0.00097 0.00125 0.01097 D29 3.14069 0.00000 0.00005 0.00067 0.00073 3.14142 D30 1.23974 -0.00089 -0.01528 0.01461 -0.00067 1.23907 D31 -2.93626 0.00054 -0.01113 0.01126 0.00013 -2.93613 D32 -0.82286 -0.00028 -0.01316 0.01259 -0.00057 -0.82343 D33 -2.92977 -0.00075 -0.01434 0.01489 0.00054 -2.92923 D34 -0.82259 0.00068 -0.01020 0.01154 0.00135 -0.82125 D35 1.29081 -0.00013 -0.01222 0.01286 0.00064 1.29146 D36 -0.84727 -0.00072 -0.01423 0.01466 0.00043 -0.84684 D37 1.25991 0.00071 -0.01008 0.01132 0.00123 1.26114 D38 -2.90987 -0.00011 -0.01211 0.01264 0.00053 -2.90934 D39 -0.99833 0.00070 0.01748 0.04554 0.06301 -0.93531 D40 1.12217 0.00108 0.01969 0.04941 0.06909 1.19127 D41 -3.09673 0.00081 0.01867 0.04652 0.06518 -3.03155 D42 -3.10076 0.00045 0.01306 0.05385 0.06690 -3.03385 D43 -0.98026 0.00083 0.01527 0.05771 0.07298 -0.90728 D44 1.08402 0.00057 0.01425 0.05482 0.06907 1.15309 D45 1.05601 -0.00020 0.01395 0.05100 0.06495 1.12096 D46 -3.10667 0.00018 0.01616 0.05487 0.07103 -3.03565 D47 -1.04239 -0.00008 0.01514 0.05198 0.06712 -0.97528 D48 0.08902 0.00001 -0.01147 -0.00234 -0.01381 0.07521 D49 -3.05675 -0.00024 -0.01055 -0.01410 -0.02465 -3.08141 D50 2.18008 -0.00019 -0.01067 -0.00550 -0.01616 2.16392 D51 -0.96570 -0.00044 -0.00974 -0.01726 -0.02700 -0.99270 D52 -1.99927 -0.00078 -0.01080 -0.00737 -0.01816 -2.01743 D53 1.13814 -0.00104 -0.00987 -0.01913 -0.02900 1.10914 D54 1.01378 0.00087 -0.00120 0.00667 0.00547 1.01926 D55 3.10921 0.00085 -0.00039 0.00389 0.00350 3.11271 D56 -1.07755 0.00085 0.00101 -0.00050 0.00052 -1.07703 D57 -1.10353 -0.00097 -0.00553 0.00458 -0.00095 -1.10448 D58 0.99190 -0.00099 -0.00472 0.00180 -0.00292 0.98898 D59 3.08832 -0.00098 -0.00332 -0.00259 -0.00591 3.08242 D60 3.09427 0.00004 -0.00364 0.00730 0.00366 3.09792 D61 -1.09349 0.00002 -0.00283 0.00452 0.00169 -1.09180 D62 1.00294 0.00002 -0.00143 0.00013 -0.00130 1.00164 D63 2.31851 -0.00014 -0.00724 0.01892 0.01168 2.33019 D64 -0.82362 -0.00041 -0.00977 0.01556 0.00579 -0.81783 D65 -1.83106 0.00033 -0.00523 0.02347 0.01824 -1.81283 D66 1.30999 0.00006 -0.00776 0.02011 0.01235 1.32233 D67 0.26355 0.00008 -0.00605 0.02048 0.01443 0.27798 D68 -2.87858 -0.00019 -0.00858 0.01713 0.00854 -2.87004 D69 -0.01108 0.00004 0.00021 0.00036 0.00058 -0.01050 D70 -3.14119 0.00007 0.00047 0.00068 0.00115 -3.14004 D71 3.10606 0.00000 -0.00158 0.00462 0.00304 3.10910 D72 -0.02404 0.00003 -0.00133 0.00494 0.00360 -0.02044 D73 2.88669 0.00008 -0.00303 0.01274 0.00970 2.89640 D74 -0.25502 0.00008 -0.00326 0.01320 0.00995 -0.24507 D75 -0.26694 0.00005 -0.00330 0.01241 0.00911 -0.25782 D76 2.87453 0.00004 -0.00352 0.01288 0.00936 2.88389 D77 3.13156 0.00001 -0.00069 0.00232 0.00163 3.13318 D78 -0.02808 0.00002 -0.00188 0.00629 0.00442 -0.02366 D79 -0.00991 0.00001 -0.00047 0.00186 0.00138 -0.00853 D80 3.11363 0.00003 -0.00166 0.00583 0.00418 3.11781 D81 -3.13507 -0.00000 0.00086 -0.00277 -0.00191 -3.13697 D82 -0.00080 -0.00002 0.00071 -0.00271 -0.00200 -0.00280 D83 0.00641 -0.00001 0.00064 -0.00231 -0.00167 0.00474 D84 3.14067 -0.00003 0.00049 -0.00225 -0.00177 3.13891 D85 0.00642 -0.00000 -0.00012 0.00028 0.00016 0.00657 D86 3.13887 -0.00000 -0.00043 0.00127 0.00083 3.13970 D87 -3.11731 -0.00002 0.00107 -0.00370 -0.00263 -3.11994 D88 0.01514 -0.00001 0.00076 -0.00271 -0.00195 0.01319 D89 3.13976 -0.00002 0.00051 -0.00206 -0.00155 3.13821 D90 0.00067 -0.00001 0.00056 -0.00201 -0.00145 -0.00079 D91 0.00726 -0.00002 0.00080 -0.00300 -0.00219 0.00506 D92 -3.13183 -0.00001 0.00085 -0.00295 -0.00210 -3.13393 D93 3.13998 0.00002 -0.00034 0.00161 0.00127 3.14124 D94 0.00153 0.00002 -0.00069 0.00269 0.00200 0.00353 D95 -0.00412 0.00001 -0.00039 0.00157 0.00117 -0.00295 D96 3.14061 0.00001 -0.00074 0.00265 0.00191 -3.14066 D97 0.00053 -0.00000 -0.00021 0.00061 0.00040 0.00092 D98 -3.13368 0.00001 -0.00005 0.00052 0.00047 -3.13321 D99 3.13896 -0.00000 0.00013 -0.00047 -0.00033 3.13863 D100 0.00476 0.00001 0.00029 -0.00055 -0.00026 0.00450 D101 3.13306 -0.00003 0.00069 -0.00421 -0.00352 3.12954 D102 -0.01173 -0.00011 -0.00246 0.00352 0.00106 -0.01067 D103 -0.00456 0.00021 -0.00018 0.00695 0.00677 0.00220 D104 3.13383 0.00013 -0.00333 0.01467 0.01134 -3.13801 D105 0.03527 -0.00031 -0.00123 -0.00196 -0.00320 0.03206 D106 -3.13410 0.00007 -0.00024 0.00380 0.00354 -3.13055 D107 -3.11038 -0.00056 -0.00034 -0.01333 -0.01367 -3.12405 D108 0.00345 -0.00017 0.00065 -0.00757 -0.00692 -0.00348 D109 -3.14032 -0.00008 0.00039 -0.00350 -0.00310 3.13976 D110 0.00043 -0.00010 -0.00041 -0.00179 -0.00221 -0.00178 D111 0.00449 0.00000 0.00358 -0.01130 -0.00772 -0.00323 D112 -3.13794 -0.00003 0.00277 -0.00959 -0.00682 3.13842 D113 -3.13742 -0.00008 -0.00026 -0.00152 -0.00178 -3.13919 D114 -0.00221 0.00002 -0.00126 0.00433 0.00308 0.00087 D115 0.00502 -0.00005 0.00055 -0.00323 -0.00268 0.00234 D116 3.14023 0.00005 -0.00045 0.00262 0.00218 -3.14078 D117 -0.00608 0.00009 -0.00009 0.00277 0.00269 -0.00339 D118 3.13121 0.00017 -0.00059 0.00641 0.00583 3.13703 D119 -3.14119 -0.00001 0.00093 -0.00319 -0.00225 3.13975 D120 -0.00391 0.00007 0.00044 0.00045 0.00089 -0.00302 D121 3.11606 0.00039 0.00047 0.00835 0.00883 3.12489 D122 0.00194 0.00003 -0.00052 0.00271 0.00219 0.00413 D123 -0.02133 0.00032 0.00095 0.00481 0.00577 -0.01556 D124 -3.13544 -0.00005 -0.00004 -0.00083 -0.00087 -3.13631 Item Value Threshold Converged? Maximum Force 0.002090 0.000002 NO RMS Force 0.000494 0.000001 NO Maximum Displacement 0.327630 0.000006 NO RMS Displacement 0.088887 0.000004 NO Predicted change in Energy=-2.925885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.921026 8.027203 6.640364 2 9 0 -1.725272 11.009583 3.089653 3 9 0 2.263895 9.306947 -0.143933 4 8 0 1.185957 8.256067 4.403026 5 7 0 1.121678 11.194757 5.022522 6 7 0 2.404047 10.959010 5.371723 7 7 0 2.229191 12.936619 4.304392 8 7 0 -0.472855 7.321973 6.488945 9 7 0 3.569117 4.157425 12.097836 10 6 0 3.027711 12.030422 4.921945 11 6 0 1.038639 12.371974 4.384647 12 6 0 0.077474 10.225140 5.252304 13 6 0 0.071618 9.088441 4.201746 14 6 0 -1.250921 8.273980 4.351828 15 6 0 -1.250199 7.043693 3.443837 16 6 0 -1.426062 7.854739 5.781344 17 6 0 -2.189207 7.335634 8.024515 18 6 0 -0.882317 7.026027 7.769463 19 6 0 2.814696 4.644674 11.364203 20 6 0 0.066144 6.418301 8.707121 21 6 0 -0.204934 6.368358 10.079057 22 6 0 0.690159 5.784912 10.954012 23 6 0 1.884795 5.244774 10.464246 24 6 0 2.170739 5.294393 9.096501 25 6 0 1.265006 5.876928 8.230438 26 6 0 0.177838 9.641222 2.791832 27 6 0 1.196638 9.222676 1.941031 28 6 0 1.268024 9.727090 0.655763 29 6 0 0.357875 10.643766 0.163093 30 6 0 -0.662235 11.069474 1.001963 31 6 0 -0.730890 10.562348 2.284404 32 1 0 4.089231 12.165313 5.050490 33 1 0 0.104663 12.767043 4.021693 34 1 0 1.014587 7.767999 5.226615 35 1 0 -2.078083 8.927827 4.078123 36 1 0 -2.754649 7.180421 8.927208 37 1 0 -1.114872 6.800349 10.470007 38 1 0 0.474432 5.751862 12.011889 39 1 0 3.093129 4.876045 8.720558 40 1 0 1.477432 5.910897 7.172326 41 1 0 1.924133 8.506568 2.287646 42 1 0 0.448150 11.013032 -0.847521 43 1 0 -1.400058 11.786835 0.675068 44 1 0 -0.871736 10.752052 5.257972 45 1 0 0.238466 9.788652 6.234777 46 1 0 -0.400125 6.407049 3.682255 47 1 0 -2.165757 6.472579 3.582626 48 1 0 -1.183626 7.339940 2.398403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.788733 0.000000 3 F 8.634109 5.410037 0.000000 4 O 4.682454 4.216877 4.789691 0.000000 5 N 5.384633 3.446070 5.617895 3.003964 0.000000 6 N 6.209779 4.718228 5.759463 3.118976 1.349810 7 N 7.488916 4.563643 5.741369 4.796418 2.185493 8 N 2.552219 5.169351 7.444796 2.824048 4.437497 9 N 9.321005 12.495198 13.344740 9.038164 10.274923 10 C 7.373344 5.195214 5.802056 4.231676 2.083605 11 C 6.296368 3.342502 5.603899 4.118583 1.341500 12 C 3.968456 2.922722 5.894310 2.413971 1.443371 13 C 4.003624 2.855932 4.872243 1.405386 2.492562 14 C 2.843861 3.049855 5.799381 2.437482 3.822303 15 C 3.738548 4.009915 5.508472 2.885265 5.034817 16 C 1.732795 4.157856 7.129768 2.980515 4.268783 17 C 1.711637 6.169765 9.509981 5.035287 5.904807 18 C 2.536445 6.203217 8.816069 4.138073 5.379589 19 C 8.164231 11.383828 12.428893 8.009553 9.272907 20 C 3.972812 7.472950 9.566376 4.812130 6.124128 21 C 4.685459 8.526673 10.919704 6.141282 7.114953 22 C 6.056079 9.745749 11.749288 7.019105 8.039602 23 C 6.742396 10.032458 11.365669 6.804017 8.099197 24 C 6.279087 9.161033 10.074468 5.636490 7.246525 25 C 4.967382 7.855799 9.104554 4.507287 6.212131 26 C 5.198001 2.362824 3.616917 2.351787 2.877549 27 C 6.361450 3.612467 2.343761 2.644970 3.659277 28 C 7.500214 4.065517 1.344542 4.026491 4.609127 29 C 7.717035 3.610828 2.348247 4.935976 4.949852 30 C 6.793314 2.343520 3.603029 4.785217 4.400334 31 C 5.495274 1.355448 4.054824 3.671756 3.365894 32 H 8.294297 6.244120 6.203558 4.912271 3.122360 33 H 6.203089 2.702966 5.829836 4.654408 2.123220 34 H 4.189860 4.751978 5.724676 0.972562 3.434500 35 H 2.843722 2.331363 6.068135 3.348251 4.033526 36 H 2.444254 7.056851 10.582698 6.095377 6.810828 37 H 4.408348 8.518207 11.417304 6.649901 7.347657 38 H 6.749785 10.587191 12.790809 8.041896 8.882301 39 H 7.101201 9.619997 9.944834 5.805423 7.582097 40 H 4.910007 7.274759 8.104279 3.640578 5.715540 41 H 6.530813 4.497383 2.582368 2.254437 3.917887 42 H 8.736987 4.497234 2.588956 5.976074 5.911352 43 H 7.213386 2.557364 4.499463 5.749041 5.060640 44 H 3.679049 2.344451 6.411013 3.345889 2.055511 45 H 3.640000 3.903683 6.709869 2.569410 2.055907 46 H 4.210730 4.826024 5.490549 2.540480 5.199457 47 H 3.512414 4.584915 6.445362 3.884311 5.931230 48 H 4.635205 3.773259 4.713597 3.236160 5.201927 6 7 8 9 10 6 N 0.000000 7 N 2.254043 0.000000 8 N 4.769988 6.602845 0.000000 9 N 9.636365 11.815558 7.603391 0.000000 10 C 1.318780 1.356539 6.072803 10.666330 0.000000 11 C 2.198892 1.320105 5.675843 11.548827 2.088481 12 C 2.442493 3.588947 3.203204 9.791324 3.474490 13 C 3.210623 4.412950 2.940771 9.944629 4.232307 14 C 4.648480 5.818388 2.465557 10.008967 5.722114 15 C 5.692097 6.897339 3.155057 10.317366 6.734447 16 C 4.947123 6.431778 1.301208 8.861152 6.165305 17 C 6.423717 8.045656 2.303047 7.736359 7.673539 18 C 5.658418 7.524845 1.376579 6.839514 6.959931 19 C 8.714889 10.905966 6.460965 1.159646 9.802925 20 C 6.099894 8.157895 2.455086 5.373949 7.388798 21 C 7.073885 9.078202 3.724254 4.817381 8.312927 22 C 7.801965 9.885999 4.863331 3.499349 8.992017 23 C 7.671760 9.860370 5.067178 2.586094 8.835631 24 C 6.783531 9.020607 4.230724 3.500880 7.970910 25 C 5.941146 8.135276 2.853264 4.818961 7.205466 26 C 3.653548 4.165997 4.412591 11.321418 4.285725 27 C 4.030178 4.521616 5.204171 11.595090 4.485768 28 C 5.004843 4.953525 6.545323 12.932023 5.157727 29 C 5.605000 5.090123 7.193109 13.957893 5.630054 30 C 5.339391 4.769970 6.647300 13.740420 5.468582 31 C 4.417772 4.298790 5.314581 12.482649 4.820679 32 H 2.097189 2.147399 6.807328 10.679975 1.077750 33 H 3.221604 2.149952 6.005800 12.302522 3.145993 34 H 3.483419 5.388913 2.001224 8.171631 4.723742 35 H 5.088084 5.888482 3.311734 10.907034 6.033843 36 H 7.316513 8.907463 3.342417 7.692944 8.544023 37 H 7.461217 9.319408 4.066096 5.619130 8.677306 38 H 8.656189 10.682013 5.819408 3.482340 9.808509 39 H 6.977964 9.231563 4.866097 3.485539 8.100546 40 H 5.439139 7.625678 2.502352 5.631204 6.701953 41 H 3.969423 4.877056 4.979932 10.856373 4.535964 42 H 6.519774 5.780528 8.264133 14.977385 6.401247 43 H 6.100417 5.259795 7.388901 14.607540 6.140068 44 H 3.284285 3.911189 3.666039 10.487803 4.117382 45 H 2.608513 4.195124 2.579745 8.785181 3.811685 46 H 5.606963 7.066516 2.952945 9.572758 6.701434 47 H 6.649213 7.849861 3.469017 10.524140 7.723697 48 H 5.899975 6.826634 4.151873 11.260371 6.790011 11 12 13 14 15 11 C 0.000000 12 C 2.507103 0.000000 13 C 3.427853 1.547834 0.000000 14 C 4.694329 2.526364 1.560443 0.000000 15 C 5.874903 3.892926 2.550023 1.529070 0.000000 16 C 5.332066 2.856449 2.502038 1.499984 2.480456 17 C 7.002311 4.601330 4.774644 3.905061 4.685038 18 C 6.612579 4.182297 4.229911 3.656977 4.341277 19 C 10.563132 8.717184 8.864104 8.881132 9.220134 20 C 7.421304 5.140808 5.237182 4.913937 5.461322 21 C 8.367567 6.184825 6.482138 6.125898 6.750911 22 C 9.309532 7.252619 7.542479 7.317929 7.858260 23 C 9.406088 7.432011 7.568374 7.508026 7.896230 24 C 8.577609 6.593321 6.539093 6.564878 6.834873 25 C 7.551621 5.402449 5.288511 5.207626 5.531650 26 C 3.276438 2.530801 1.518126 2.518788 3.035054 27 C 3.989273 3.636205 2.528739 3.564059 3.604636 28 C 4.577401 4.774270 3.796479 4.702926 4.616863 29 C 4.612120 5.114092 4.337245 5.074408 5.129299 30 C 4.004002 4.396074 3.834272 4.402606 4.745035 31 C 3.288921 3.094445 2.548062 3.127507 3.740975 32 H 3.129244 4.460851 5.131152 6.644383 7.571119 33 H 1.077092 2.824255 3.683154 4.704701 5.909847 34 H 4.680393 2.629901 1.919143 2.480684 2.971897 35 H 4.655112 2.776355 2.159235 1.089324 2.153525 36 H 7.872492 5.549428 5.827377 4.938742 5.687656 37 H 8.527147 6.354156 6.777479 6.294618 7.031685 38 H 10.115287 8.115403 8.502549 8.247087 8.834857 39 H 8.900000 7.052359 6.877024 7.035803 7.169866 40 H 7.050476 4.925349 4.571372 4.580751 4.756557 41 H 4.485853 3.892664 2.726567 3.794195 3.681462 42 H 5.437921 6.161659 5.416727 6.117392 6.087347 43 H 4.477790 5.056984 4.678101 5.087334 5.494173 44 H 2.652617 1.085665 2.184750 2.665656 4.145630 45 H 3.276707 1.087057 2.156699 2.838663 4.188111 46 H 6.176061 4.155836 2.771692 2.158150 1.088478 47 H 6.761231 4.679916 3.497411 2.161860 1.087970 48 H 5.848504 4.249648 2.808014 2.166294 1.088635 16 17 18 19 20 16 C 0.000000 17 C 2.425629 0.000000 18 C 2.221494 1.367066 0.000000 19 C 7.710828 6.590435 5.679869 0.000000 20 C 3.584718 2.528648 1.465644 4.214306 0.000000 21 C 4.708589 3.015643 2.495115 3.706866 1.399352 22 C 5.959788 4.390609 3.762234 2.445824 2.416422 23 C 6.301052 5.188591 4.253426 1.426450 2.787857 24 C 5.521107 4.932033 3.752431 2.445258 2.417459 25 C 4.141454 3.755239 2.478694 3.706814 1.399136 26 C 3.834214 6.188668 5.721886 10.266648 6.737235 27 C 4.847454 7.213435 6.566425 10.600585 7.410972 28 C 6.085670 8.483514 7.907239 11.953821 8.787319 29 C 6.521184 8.901310 8.513693 12.941791 9.536250 30 C 5.810373 8.098731 7.886504 12.678451 9.029585 31 C 4.476940 6.744423 6.527967 11.403192 7.685029 32 H 7.038015 8.461053 7.649925 9.901891 7.911026 33 H 5.437850 7.126333 6.926699 11.279611 7.890579 34 H 2.504399 4.275451 3.258043 7.117974 3.851643 35 H 2.116036 4.256928 4.321190 9.765841 5.685336 36 H 3.480849 1.076416 2.206771 6.586847 2.930211 37 H 4.815822 2.724180 2.719918 4.570342 2.156044 38 H 6.844973 5.049996 4.632758 2.668744 3.395928 39 H 6.159113 5.868315 4.618568 2.668317 3.397259 40 H 3.760802 4.024965 2.677406 4.578584 2.145877 41 H 4.884118 7.155579 6.333914 9.904101 7.001617 42 H 7.578215 9.959515 9.587427 13.974360 10.608896 43 H 6.444852 8.628460 8.559427 13.528941 9.771632 44 H 2.995934 4.589270 4.493435 9.390203 5.617619 45 H 2.591578 3.887680 3.353134 7.707690 4.183473 46 H 2.748550 4.787307 4.161840 8.511955 5.046465 47 H 2.700347 4.525018 4.413969 9.418020 5.589703 48 H 3.430464 5.715273 5.388656 10.180207 6.497020 21 22 23 24 25 21 C 0.000000 22 C 1.380996 0.000000 23 C 2.403701 1.399562 0.000000 24 C 2.786152 2.425504 1.398196 0.000000 25 C 2.412389 2.785098 2.402843 1.381943 0.000000 26 C 7.997612 9.041835 9.006020 7.912991 6.703005 27 C 8.737219 9.659636 9.430931 8.220769 7.124279 28 C 10.111832 11.042130 10.801755 9.576522 8.497027 29 C 10.813057 11.839037 11.730062 10.569203 9.414228 30 C 10.232460 11.348958 11.399530 10.339190 9.106462 31 C 8.866949 10.000269 10.100902 9.087105 7.828926 32 H 8.793806 9.333530 9.058817 8.201242 7.591581 33 H 8.816500 9.856470 10.062797 9.266221 8.156814 34 H 5.195423 6.069676 5.878496 4.736184 3.558344 35 H 6.787545 8.051020 8.369698 7.512553 6.142145 36 H 2.913287 4.233448 5.256772 5.276856 4.282780 37 H 1.080484 2.126855 3.379031 3.866479 3.395909 38 H 2.139497 1.080154 2.154405 3.403853 3.865232 39 H 3.866488 3.404205 2.153248 1.080347 2.141031 40 H 3.389500 3.864818 3.383253 2.136165 1.079759 41 H 8.355294 9.167115 8.803274 7.532555 6.531939 42 H 11.890737 12.909996 12.778608 11.599730 10.462130 43 H 10.918939 12.085065 12.223618 11.217083 9.955561 44 H 6.550134 7.717310 8.064358 7.333281 6.096561 45 H 5.164639 6.205251 6.422277 5.667584 4.509771 46 H 6.399896 7.379311 7.250321 6.096016 4.872336 47 H 6.786700 7.935142 8.079058 7.113097 5.807503 48 H 7.803477 8.895371 8.880470 7.765343 6.492214 26 27 28 29 30 26 C 0.000000 27 C 1.391760 0.000000 28 C 2.399723 1.382550 0.000000 29 C 2.819180 2.425712 1.382530 0.000000 30 C 2.439110 2.783508 2.376499 1.387644 0.000000 31 C 1.389872 2.372338 2.710311 2.385791 1.380777 32 H 5.174125 5.166715 5.763485 6.334411 6.337812 33 H 3.359862 4.252540 4.682329 4.411486 3.548048 34 H 3.183909 3.597817 4.979453 5.860081 5.617753 35 H 2.693076 3.921466 4.852608 4.919939 4.006749 36 H 7.231726 8.281917 9.543806 9.924328 9.072620 37 H 8.288307 9.162651 10.514913 11.098347 10.395873 38 H 10.011220 10.676624 12.057936 12.819448 12.279555 39 H 8.145896 8.273564 9.586687 10.676068 10.584802 40 H 5.898559 6.197837 7.554653 8.531284 8.322408 41 H 2.142706 1.078056 2.140841 3.396249 3.861447 42 H 3.898695 3.397298 2.141426 1.079745 2.157946 43 H 3.402074 3.862694 3.370695 2.158484 1.079746 44 H 2.901275 4.197530 5.177784 5.242276 4.272968 45 H 3.446633 4.435614 5.673551 6.132766 5.462061 46 H 3.403934 3.675496 4.792187 5.559572 5.384318 47 H 4.019712 4.643658 5.563202 5.954891 5.481956 48 H 2.702641 3.069127 3.840035 4.276459 4.016381 31 32 33 34 35 31 C 0.000000 32 H 5.783969 0.000000 33 H 2.928652 4.159001 0.000000 34 H 4.417202 5.368503 5.222091 0.000000 35 H 2.775611 7.032963 4.416689 3.496976 0.000000 36 H 7.723980 9.312185 7.965556 5.314770 5.198538 37 H 9.016882 9.232372 8.869580 5.741438 6.805154 38 H 10.918678 10.132137 10.639206 7.099050 8.918897 39 H 9.401129 8.221621 9.658059 4.989126 8.044288 40 H 7.099610 7.102212 7.669271 2.729258 5.596217 41 H 3.357885 5.070244 4.946619 3.163905 4.404657 42 H 3.376716 7.026504 5.186886 6.909864 5.915396 43 H 2.130051 7.029926 3.798011 6.534381 4.496046 44 H 2.982940 5.162514 2.557719 3.530406 2.484977 45 H 4.140495 4.677547 3.713012 2.387843 3.280027 46 H 4.396578 7.428593 6.389018 2.497728 3.053944 47 H 4.524425 8.584096 6.705807 3.807282 2.506281 48 H 3.256053 7.623701 5.809321 3.607514 2.478487 36 37 38 39 40 36 H 0.000000 37 H 2.283320 0.000000 38 H 4.688603 2.450023 0.000000 39 H 6.288827 4.946795 4.296217 0.000000 40 H 4.754136 4.287874 4.944964 2.465444 0.000000 41 H 8.230033 8.893692 10.210334 7.478609 5.549518 42 H 10.976892 12.176871 13.894064 11.670761 9.560814 43 H 9.547345 10.994872 12.979142 11.518579 9.220682 44 H 5.455750 6.545257 8.510550 7.889050 5.711403 45 H 4.796957 5.357112 7.051693 6.201767 4.177442 46 H 5.800984 6.836602 8.401007 6.319121 3.993994 47 H 5.423320 6.974798 8.862421 7.523506 5.145314 48 H 6.717057 8.089912 9.883838 8.020664 5.649224 41 42 43 44 45 41 H 0.000000 42 H 4.276700 0.000000 43 H 4.940730 2.516530 0.000000 44 H 4.656385 6.251980 4.727886 0.000000 45 H 4.479403 7.190412 6.130894 1.764890 0.000000 46 H 3.428570 6.515637 6.243809 4.645896 4.284671 47 H 4.747766 6.861080 6.105858 4.774428 4.879604 48 H 3.321363 5.166268 4.774056 4.462838 4.768260 46 47 48 46 H 0.000000 47 H 1.769653 0.000000 48 H 1.769869 1.766148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2402964 0.0710072 0.0657461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0661897162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.0263317394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-10533.chk" B after Tr= 0.030620 0.001748 0.003544 Rot= 1.000000 0.000283 0.000594 -0.000686 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3466 3323. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3028 1523. Error on total polarization charges = 0.00851 SCF Done: E(RPW6B95D3) = -1797.55469114 A.U. after 11 cycles NFock= 11 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 -0.000064134 0.000336189 -0.000574135 2 9 -0.000094662 0.000809798 0.000733651 3 9 -0.001010987 0.000331177 0.000644924 4 8 -0.001041695 -0.000797179 0.000562277 5 7 0.002295840 -0.000152353 0.000640787 6 7 0.000236625 -0.003001474 0.001472555 7 7 -0.001494251 0.001173721 -0.000717395 8 7 -0.001045421 -0.000809190 -0.000436089 9 7 -0.000670112 0.000403612 -0.000735036 10 6 -0.005100355 -0.000250800 -0.000812062 11 6 0.002911287 0.001745204 -0.000218073 12 6 0.002457934 0.000711853 -0.000095131 13 6 -0.000191534 0.000051715 0.000316511 14 6 0.000458933 -0.000190098 0.000190696 15 6 -0.000042644 0.000058265 0.000254965 16 6 -0.000565223 -0.000523306 0.000009401 17 6 0.000134750 0.000071983 -0.000118336 18 6 0.000710301 -0.000550583 0.000086235 19 6 0.001118016 -0.000709656 0.001368102 20 6 0.000429552 -0.000146852 0.000144353 21 6 0.000614832 -0.000384554 -0.000977573 22 6 0.000610668 -0.000152379 -0.001015801 23 6 -0.000055918 -0.000004165 0.000030478 24 6 -0.000956167 0.000294564 0.000847415 25 6 -0.000804230 0.000447331 0.000347897 26 6 0.000102509 -0.001269645 -0.000490838 27 6 -0.000289970 -0.000071590 0.000358047 28 6 0.000929057 -0.000036582 -0.000558372 29 6 0.000008884 -0.000231213 0.000014608 30 6 0.000072374 -0.000348637 0.000296443 31 6 0.000308119 0.000216769 -0.000123693 32 1 -0.000490961 -0.000165251 -0.000059339 33 1 -0.000007642 0.000327303 -0.000593917 34 1 0.000644605 0.001561784 -0.000268379 35 1 0.000054695 0.000121181 0.000164635 36 1 0.000197650 -0.000009322 -0.000160614 37 1 -0.000201430 0.000213712 -0.000098495 38 1 0.000420881 -0.000189526 0.000053062 39 1 0.000006909 -0.000017824 0.000389830 40 1 -0.000250663 0.000156344 0.000021287 41 1 0.000159289 0.000104640 0.000274176 42 1 0.000167844 -0.000058985 0.000109473 43 1 -0.000088517 0.000067333 0.000129502 44 1 -0.000704519 0.000618092 -0.000767600 45 1 0.000322265 0.000291913 -0.000327423 46 1 -0.000270049 0.000086156 -0.000275370 47 1 -0.000273799 -0.000306707 -0.000081375 48 1 0.000341062 0.000177229 0.000043733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005100355 RMS 0.000816809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708438 RMS 0.000719253 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.96D-04 DEPred=-2.93D-04 R=-6.70D-01 Trust test=-6.70D-01 RLast= 2.43D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00380 0.00401 0.00639 0.00829 Eigenvalues --- 0.01192 0.01225 0.01307 0.01513 0.01692 Eigenvalues --- 0.01721 0.01737 0.01758 0.01816 0.01847 Eigenvalues --- 0.02049 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 0.02317 0.02317 0.02392 0.02484 Eigenvalues --- 0.02530 0.02566 0.02612 0.04263 0.04488 Eigenvalues --- 0.05072 0.05124 0.05437 0.05618 0.05691 Eigenvalues --- 0.05899 0.06676 0.07134 0.09546 0.12687 Eigenvalues --- 0.15046 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 0.16618 Eigenvalues --- 0.17322 0.17943 0.18991 0.21979 0.22195 Eigenvalues --- 0.22365 0.22742 0.23350 0.23496 0.23697 Eigenvalues --- 0.23743 0.24491 0.24662 0.24943 0.24985 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26397 0.26688 0.27950 0.29505 0.29864 Eigenvalues --- 0.31107 0.32222 0.33372 0.34475 0.34901 Eigenvalues --- 0.34979 0.35018 0.35057 0.35180 0.35663 Eigenvalues --- 0.35847 0.35950 0.35961 0.35997 0.36004 Eigenvalues --- 0.36046 0.36221 0.36277 0.36310 0.36465 Eigenvalues --- 0.36960 0.39292 0.41354 0.42147 0.42937 Eigenvalues --- 0.43610 0.43794 0.44462 0.46075 0.46573 Eigenvalues --- 0.47157 0.47315 0.47477 0.47819 0.47940 Eigenvalues --- 0.48470 0.48843 0.49070 0.49660 0.52269 Eigenvalues --- 0.52610 0.53643 0.54516 0.56405 0.60198 Eigenvalues --- 0.63218 0.65341 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.48762730D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36778 0.32198 0.31024 Iteration 1 RMS(Cart)= 0.08863092 RMS(Int)= 0.00068251 Iteration 2 RMS(Cart)= 0.00206001 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27451 -0.00054 0.00176 -0.00259 -0.00083 3.27368 R2 3.23452 0.00059 0.00178 -0.00117 0.00061 3.23514 R3 2.56143 0.00077 0.00245 -0.00197 0.00048 2.56191 R4 2.54082 -0.00124 -0.00465 0.00417 -0.00048 2.54033 R5 2.65580 -0.00073 -0.00434 0.00401 -0.00033 2.65547 R6 1.83788 -0.00112 -0.00332 0.00317 -0.00014 1.83773 R7 2.55077 -0.00245 -0.00155 -0.00008 -0.00163 2.54914 R8 2.53507 0.00197 0.00415 -0.00291 0.00125 2.53631 R9 2.72758 -0.00136 -0.00492 0.00405 -0.00087 2.72670 R10 2.49213 -0.00005 -0.00047 0.00042 -0.00006 2.49208 R11 2.56349 -0.00011 -0.00006 -0.00010 -0.00016 2.56332 R12 2.49464 -0.00371 -0.00527 0.00323 -0.00204 2.49260 R13 2.45893 -0.00006 -0.00112 0.00140 0.00028 2.45921 R14 2.60136 -0.00027 -0.00061 0.00052 -0.00010 2.60126 R15 2.19141 -0.00107 -0.00091 0.00065 -0.00026 2.19116 R16 2.03665 -0.00051 -0.00069 0.00015 -0.00054 2.03611 R17 2.03541 0.00033 0.00049 -0.00033 0.00016 2.03557 R18 2.92498 -0.00005 -0.00096 0.00163 0.00067 2.92566 R19 2.05161 0.00091 0.00157 -0.00087 0.00070 2.05231 R20 2.05424 -0.00037 0.00067 -0.00098 -0.00031 2.05393 R21 2.94881 0.00090 0.00071 0.00120 0.00191 2.95072 R22 2.86884 -0.00145 -0.00076 -0.00133 -0.00209 2.86676 R23 2.88952 0.00002 -0.00011 0.00023 0.00012 2.88964 R24 2.83456 -0.00029 -0.00139 0.00213 0.00074 2.83530 R25 2.05852 -0.00001 0.00098 -0.00081 0.00017 2.05869 R26 2.05693 -0.00032 -0.00049 0.00024 -0.00025 2.05667 R27 2.05597 0.00038 0.00071 -0.00030 0.00041 2.05638 R28 2.05722 0.00003 -0.00005 -0.00000 -0.00006 2.05717 R29 2.58338 0.00017 0.00001 -0.00010 -0.00010 2.58328 R30 2.03413 -0.00024 -0.00035 0.00011 -0.00025 2.03388 R31 2.76967 0.00044 0.00030 0.00016 0.00047 2.77013 R32 2.69560 0.00082 0.00148 -0.00081 0.00067 2.69627 R33 2.64439 -0.00085 -0.00154 0.00092 -0.00061 2.64378 R34 2.64398 -0.00121 -0.00179 0.00092 -0.00087 2.64311 R35 2.60970 0.00044 0.00013 0.00023 0.00036 2.61006 R36 2.04182 0.00022 0.00075 -0.00058 0.00017 2.04199 R37 2.64479 -0.00118 -0.00149 0.00057 -0.00092 2.64387 R38 2.04120 -0.00003 0.00019 -0.00025 -0.00005 2.04114 R39 2.64221 -0.00083 -0.00127 0.00063 -0.00063 2.64157 R40 2.61149 0.00061 0.00038 0.00010 0.00048 2.61198 R41 2.04156 -0.00012 0.00006 -0.00021 -0.00015 2.04141 R42 2.04045 -0.00007 0.00014 -0.00019 -0.00004 2.04041 R43 2.63004 -0.00074 -0.00090 0.00024 -0.00066 2.62938 R44 2.62648 -0.00019 -0.00029 0.00000 -0.00028 2.62619 R45 2.61264 -0.00019 0.00023 -0.00044 -0.00021 2.61243 R46 2.03723 0.00013 0.00004 0.00012 0.00017 2.03740 R47 2.61260 -0.00018 0.00009 -0.00022 -0.00013 2.61247 R48 2.62227 0.00019 -0.00016 0.00039 0.00023 2.62250 R49 2.04042 -0.00011 -0.00009 -0.00002 -0.00011 2.04031 R50 2.60929 -0.00050 -0.00073 0.00039 -0.00033 2.60896 R51 2.04042 0.00007 0.00022 -0.00016 0.00005 2.04048 A1 1.56260 -0.00042 -0.00115 0.00118 0.00004 1.56264 A2 1.85333 -0.00027 0.00527 -0.00536 -0.00009 1.85324 A3 1.91249 0.00167 0.00132 0.00149 0.00281 1.91530 A4 2.12797 -0.00090 -0.00366 0.00186 -0.00180 2.12617 A5 2.24008 -0.00078 0.00233 -0.00337 -0.00104 2.23904 A6 1.79175 -0.00354 -0.00454 -0.00107 -0.00562 1.78613 A7 1.79002 -0.00219 -0.00255 -0.00150 -0.00406 1.78596 A8 1.95625 0.00050 0.00117 0.00028 0.00146 1.95772 A9 2.00381 0.00365 0.00513 0.00108 0.00620 2.01001 A10 2.12562 -0.00192 -0.00253 -0.00084 -0.00336 2.12226 A11 2.15372 -0.00173 -0.00260 -0.00024 -0.00284 2.15088 A12 1.92669 0.00042 0.00064 0.00001 0.00065 1.92734 A13 2.13623 0.00027 0.00011 0.00082 0.00094 2.13716 A14 2.22013 -0.00068 -0.00070 -0.00087 -0.00157 2.21857 A15 1.96928 0.00010 0.00182 -0.00103 0.00079 1.97007 A16 1.88317 -0.00034 0.00183 -0.00470 -0.00287 1.88030 A17 1.88229 0.00004 -0.00139 0.00182 0.00043 1.88272 A18 1.93548 -0.00047 -0.00521 0.00420 -0.00102 1.93447 A19 1.89559 0.00038 0.00087 0.00026 0.00114 1.89672 A20 1.89615 0.00032 0.00223 -0.00061 0.00162 1.89777 A21 1.91213 0.00004 0.00372 -0.00181 0.00189 1.91402 A22 1.92742 -0.00038 -0.00135 0.00527 0.00392 1.93134 A23 1.86836 0.00053 -0.00182 -0.00089 -0.00271 1.86566 A24 1.89783 0.00191 0.00266 0.00134 0.00399 1.90182 A25 1.94194 -0.00156 -0.00239 -0.00077 -0.00316 1.93878 A26 1.91630 -0.00060 -0.00094 -0.00308 -0.00401 1.91229 A27 1.94168 -0.00024 -0.00201 0.00205 0.00003 1.94171 A28 1.91400 0.00192 0.00083 0.00712 0.00795 1.92195 A29 1.88191 -0.00077 -0.00018 -0.00378 -0.00397 1.87794 A30 1.91888 -0.00159 -0.00126 -0.00062 -0.00189 1.91699 A31 1.91145 0.00035 0.00153 -0.00355 -0.00202 1.90943 A32 1.89501 0.00036 0.00120 -0.00137 -0.00017 1.89483 A33 1.91868 0.00029 -0.00227 0.00252 0.00025 1.91893 A34 1.92433 0.00031 0.00315 -0.00212 0.00103 1.92535 A35 1.92979 -0.00040 -0.00129 0.00039 -0.00090 1.92889 A36 1.89889 -0.00018 0.00101 -0.00105 -0.00004 1.89885 A37 1.89838 -0.00012 -0.00191 0.00124 -0.00065 1.89772 A38 1.89317 0.00010 0.00131 -0.00101 0.00030 1.89346 A39 1.98578 0.00022 0.00005 -0.00075 -0.00072 1.98506 A40 2.14763 0.00050 -0.00223 0.00198 -0.00028 2.14734 A41 2.14976 -0.00072 0.00219 -0.00131 0.00085 2.15061 A42 1.92769 0.00051 0.00071 -0.00004 0.00067 1.92836 A43 2.10810 -0.00016 0.00140 -0.00165 -0.00024 2.10786 A44 2.24718 -0.00035 -0.00217 0.00171 -0.00046 2.24673 A45 1.99239 -0.00080 -0.00078 -0.00068 -0.00147 1.99092 A46 2.08492 0.00069 0.00011 0.00090 0.00102 2.08593 A47 2.20581 0.00011 0.00068 -0.00022 0.00045 2.20627 A48 2.11375 0.00018 0.00139 -0.00108 0.00031 2.11405 A49 2.09091 0.00047 0.00020 0.00043 0.00063 2.09154 A50 2.07853 -0.00065 -0.00159 0.00065 -0.00094 2.07759 A51 2.10677 0.00039 0.00083 -0.00029 0.00055 2.10732 A52 2.09857 -0.00041 -0.00170 0.00102 -0.00068 2.09789 A53 2.07775 0.00001 0.00083 -0.00071 0.00012 2.07787 A54 2.08815 0.00046 0.00189 -0.00127 0.00062 2.08877 A55 2.09900 0.00024 0.00192 -0.00129 0.00063 2.09963 A56 2.09600 -0.00070 -0.00381 0.00256 -0.00125 2.09475 A57 2.09212 0.00036 0.00118 -0.00061 0.00057 2.09269 A58 2.09298 0.00062 0.00258 -0.00182 0.00076 2.09374 A59 2.09808 -0.00099 -0.00376 0.00243 -0.00133 2.09675 A60 2.08745 0.00068 0.00277 -0.00184 0.00093 2.08838 A61 2.09586 -0.00072 -0.00363 0.00241 -0.00122 2.09464 A62 2.09986 0.00004 0.00087 -0.00058 0.00029 2.10016 A63 2.10735 0.00011 -0.00015 0.00032 0.00017 2.10753 A64 2.08319 -0.00035 -0.00233 0.00177 -0.00057 2.08263 A65 2.09261 0.00024 0.00248 -0.00209 0.00039 2.09301 A66 2.10535 -0.00024 -0.00214 0.00162 -0.00051 2.10484 A67 2.13488 -0.00048 0.00083 -0.00140 -0.00056 2.13431 A68 2.04287 0.00072 0.00137 -0.00026 0.00112 2.04399 A69 2.09022 -0.00031 0.00006 -0.00067 -0.00060 2.08961 A70 2.09116 -0.00001 -0.00180 0.00171 -0.00008 2.09108 A71 2.10180 0.00033 0.00172 -0.00104 0.00069 2.10249 A72 2.06822 0.00012 0.00177 -0.00172 0.00005 2.06826 A73 2.07469 -0.00005 -0.00018 0.00012 -0.00006 2.07464 A74 2.14028 -0.00007 -0.00159 0.00160 0.00001 2.14028 A75 2.06229 0.00013 0.00132 -0.00112 0.00020 2.06249 A76 2.10047 -0.00022 -0.00274 0.00241 -0.00033 2.10015 A77 2.12042 0.00010 0.00141 -0.00129 0.00013 2.12055 A78 2.07756 -0.00005 -0.00007 -0.00000 -0.00007 2.07750 A79 2.12133 0.00018 0.00142 -0.00112 0.00031 2.12164 A80 2.08429 -0.00013 -0.00136 0.00112 -0.00024 2.08405 A81 2.07309 0.00015 0.00174 -0.00174 0.00000 2.07309 A82 2.05677 0.00025 -0.00070 0.00132 0.00062 2.05738 A83 2.15315 -0.00041 -0.00110 0.00045 -0.00065 2.15250 A84 3.13935 0.00015 0.00155 -0.00216 -0.00061 3.13874 A85 3.14150 0.00007 0.00002 0.00382 0.00384 3.14535 D1 0.00036 0.00012 -0.00109 0.00544 0.00434 0.00470 D2 3.13607 -0.00033 0.00076 -0.00972 -0.00895 3.12712 D3 0.00568 -0.00009 0.00070 -0.00356 -0.00286 0.00282 D4 -3.11596 -0.00004 0.00328 -0.00478 -0.00151 -3.11746 D5 1.23420 0.00047 -0.04321 0.03882 -0.00439 1.22981 D6 -0.85574 -0.00168 -0.04803 0.03504 -0.01300 -0.86874 D7 -2.94124 -0.00106 -0.04507 0.03633 -0.00874 -2.94997 D8 0.00572 0.00008 0.00066 -0.00041 0.00025 0.00597 D9 3.07529 -0.00004 0.00056 -0.00080 -0.00024 3.07505 D10 -0.00736 -0.00011 -0.00079 -0.00008 -0.00087 -0.00823 D11 -3.13232 -0.00026 -0.00449 0.00229 -0.00220 -3.13452 D12 -3.07099 0.00001 -0.00036 0.00004 -0.00032 -3.07131 D13 0.08723 -0.00014 -0.00406 0.00241 -0.00165 0.08558 D14 -1.37230 -0.00051 -0.02025 0.01954 -0.00072 -1.37301 D15 2.76654 0.00026 -0.01613 0.01822 0.00209 2.76863 D16 0.72129 0.00004 -0.01898 0.02046 0.00147 0.72276 D17 1.68274 -0.00055 -0.02049 0.01934 -0.00115 1.68159 D18 -0.46161 0.00023 -0.01637 0.01803 0.00166 -0.45995 D19 -2.50687 0.00001 -0.01922 0.02026 0.00104 -2.50582 D20 -0.00241 -0.00004 -0.00037 0.00079 0.00042 -0.00200 D21 3.13022 0.00002 0.00020 0.00029 0.00049 3.13071 D22 -0.00180 -0.00002 -0.00007 -0.00083 -0.00090 -0.00271 D23 -3.13427 -0.00008 -0.00065 -0.00032 -0.00098 -3.13525 D24 0.00542 0.00006 0.00050 0.00051 0.00101 0.00643 D25 3.12939 0.00023 0.00442 -0.00198 0.00244 3.13183 D26 -0.00632 -0.00013 0.00115 -0.00572 -0.00456 -0.01088 D27 3.14116 0.00033 -0.00069 0.00945 0.00877 -3.13325 D28 0.01097 0.00005 -0.00060 0.00290 0.00230 0.01327 D29 3.14142 0.00008 -0.00042 0.00259 0.00216 -3.13961 D30 1.23907 0.00021 -0.00987 0.01779 0.00792 1.24699 D31 -2.93613 0.00095 -0.00759 0.02395 0.01636 -2.91977 D32 -0.82343 0.00048 -0.00851 0.02051 0.01200 -0.81142 D33 -2.92923 -0.00050 -0.01001 0.01404 0.00404 -2.92519 D34 -0.82125 0.00023 -0.00772 0.02020 0.01247 -0.80877 D35 1.29146 -0.00023 -0.00864 0.01676 0.00812 1.29957 D36 -0.84684 -0.00015 -0.00986 0.01598 0.00612 -0.84072 D37 1.26114 0.00058 -0.00758 0.02214 0.01456 1.27571 D38 -2.90934 0.00012 -0.00850 0.01870 0.01020 -2.89914 D39 -0.93531 -0.00030 -0.02806 -0.02690 -0.05495 -0.99026 D40 1.19127 -0.00115 -0.03041 -0.02149 -0.05188 1.13938 D41 -3.03155 -0.00010 -0.02863 -0.02136 -0.04998 -3.08153 D42 -3.03385 -0.00132 -0.03350 -0.02872 -0.06223 -3.09608 D43 -0.90728 -0.00218 -0.03585 -0.02331 -0.05916 -0.96644 D44 1.15309 -0.00112 -0.03407 -0.02318 -0.05726 1.09583 D45 1.12096 -0.00024 -0.03166 -0.02670 -0.05836 1.06260 D46 -3.03565 -0.00110 -0.03401 -0.02129 -0.05530 -3.09094 D47 -0.97528 -0.00004 -0.03223 -0.02116 -0.05339 -1.02867 D48 0.07521 0.00034 0.00100 0.00859 0.00959 0.08480 D49 -3.08141 0.00071 0.00848 0.00503 0.01351 -3.06789 D50 2.16392 -0.00017 0.00303 0.00538 0.00840 2.17232 D51 -0.99270 0.00020 0.01050 0.00182 0.01232 -0.98038 D52 -2.01743 0.00082 0.00420 0.00452 0.00872 -2.00871 D53 1.10914 0.00119 0.01168 0.00096 0.01264 1.12178 D54 1.01926 0.00062 -0.00427 0.01083 0.00656 1.02581 D55 3.11271 0.00077 -0.00248 0.00980 0.00732 3.12003 D56 -1.07703 0.00084 0.00036 0.00742 0.00778 -1.06925 D57 -1.10448 -0.00057 -0.00313 0.00090 -0.00222 -1.10670 D58 0.98898 -0.00041 -0.00133 -0.00013 -0.00146 0.98752 D59 3.08242 -0.00034 0.00150 -0.00251 -0.00100 3.08142 D60 3.09792 -0.00025 -0.00477 0.00514 0.00037 3.09829 D61 -1.09180 -0.00010 -0.00297 0.00410 0.00113 -1.09067 D62 1.00164 -0.00003 -0.00014 0.00173 0.00159 1.00323 D63 2.33019 -0.00006 -0.01226 0.00005 -0.01221 2.31798 D64 -0.81783 -0.00056 -0.01025 -0.01652 -0.02677 -0.84460 D65 -1.81283 -0.00014 -0.01505 0.00690 -0.00816 -1.82098 D66 1.32233 -0.00063 -0.01304 -0.00968 -0.02271 1.29962 D67 0.27798 -0.00044 -0.01320 0.00136 -0.01184 0.26614 D68 -2.87004 -0.00094 -0.01118 -0.01521 -0.02640 -2.89644 D69 -0.01050 0.00004 -0.00022 0.00122 0.00100 -0.00950 D70 -3.14004 0.00001 -0.00041 0.00155 0.00115 -3.13890 D71 3.10910 -0.00000 -0.00299 0.00251 -0.00048 3.10862 D72 -0.02044 -0.00004 -0.00318 0.00284 -0.00034 -0.02077 D73 2.89640 0.00004 -0.00818 0.00999 0.00181 2.89821 D74 -0.24507 0.00003 -0.00848 0.01007 0.00159 -0.24348 D75 -0.25782 0.00007 -0.00799 0.00963 0.00165 -0.25618 D76 2.88389 0.00006 -0.00829 0.00971 0.00142 2.88531 D77 3.13318 -0.00001 -0.00150 0.00128 -0.00022 3.13297 D78 -0.02366 -0.00005 -0.00406 0.00330 -0.00076 -0.02442 D79 -0.00853 -0.00001 -0.00119 0.00120 0.00000 -0.00852 D80 3.11781 -0.00004 -0.00376 0.00322 -0.00054 3.11727 D81 -3.13697 0.00003 0.00178 -0.00129 0.00049 -3.13648 D82 -0.00280 0.00003 0.00174 -0.00148 0.00026 -0.00254 D83 0.00474 0.00003 0.00149 -0.00121 0.00027 0.00501 D84 3.13891 0.00002 0.00145 -0.00140 0.00005 3.13895 D85 0.00657 -0.00002 -0.00018 -0.00010 -0.00028 0.00629 D86 3.13970 -0.00002 -0.00082 0.00047 -0.00035 3.13936 D87 -3.11994 0.00003 0.00238 -0.00212 0.00026 -3.11969 D88 0.01319 0.00002 0.00174 -0.00155 0.00019 0.01338 D89 3.13821 0.00002 0.00132 -0.00121 0.00011 3.13832 D90 -0.00079 0.00003 0.00129 -0.00100 0.00030 -0.00049 D91 0.00506 0.00002 0.00193 -0.00176 0.00017 0.00523 D92 -3.13393 0.00003 0.00190 -0.00155 0.00035 -3.13358 D93 3.14124 0.00000 -0.00103 0.00119 0.00016 3.14141 D94 0.00353 -0.00002 -0.00173 0.00159 -0.00014 0.00339 D95 -0.00295 -0.00001 -0.00101 0.00099 -0.00002 -0.00297 D96 -3.14066 -0.00003 -0.00170 0.00138 -0.00033 -3.14099 D97 0.00092 -0.00002 -0.00039 0.00013 -0.00026 0.00066 D98 -3.13321 -0.00001 -0.00033 0.00030 -0.00003 -3.13324 D99 3.13863 0.00000 0.00030 -0.00026 0.00004 3.13867 D100 0.00450 0.00001 0.00036 -0.00009 0.00027 0.00477 D101 3.12954 0.00009 0.00269 -0.00105 0.00165 3.13119 D102 -0.01067 0.00006 -0.00232 0.00276 0.00044 -0.01023 D103 0.00220 -0.00025 -0.00440 0.00234 -0.00206 0.00014 D104 -3.13801 -0.00028 -0.00942 0.00615 -0.00327 -3.14128 D105 0.03206 0.00031 0.00119 -0.00066 0.00054 0.03260 D106 -3.13055 -0.00009 -0.00240 0.00113 -0.00126 -3.13181 D107 -3.12405 0.00066 0.00841 -0.00409 0.00431 -3.11973 D108 -0.00348 0.00026 0.00481 -0.00229 0.00252 -0.00096 D109 3.13976 0.00011 0.00223 -0.00125 0.00098 3.14073 D110 -0.00178 0.00006 0.00112 -0.00097 0.00015 -0.00163 D111 -0.00323 0.00014 0.00729 -0.00509 0.00220 -0.00103 D112 3.13842 0.00009 0.00618 -0.00481 0.00137 3.13979 D113 -3.13919 0.00008 0.00095 -0.00034 0.00061 -3.13858 D114 0.00087 -0.00011 -0.00279 0.00155 -0.00125 -0.00038 D115 0.00234 0.00013 0.00206 -0.00062 0.00145 0.00379 D116 -3.14078 -0.00006 -0.00168 0.00127 -0.00042 -3.14119 D117 -0.00339 -0.00013 -0.00176 0.00073 -0.00103 -0.00442 D118 3.13703 -0.00026 -0.00408 0.00182 -0.00225 3.13478 D119 3.13975 0.00006 0.00205 -0.00118 0.00086 3.14060 D120 -0.00302 -0.00007 -0.00027 -0.00009 -0.00036 -0.00338 D121 3.12489 -0.00047 -0.00526 0.00250 -0.00276 3.12213 D122 0.00413 -0.00007 -0.00173 0.00076 -0.00097 0.00316 D123 -0.01556 -0.00033 -0.00300 0.00143 -0.00157 -0.01713 D124 -3.13631 0.00006 0.00053 -0.00031 0.00022 -3.13610 Item Value Threshold Converged? Maximum Force 0.003708 0.000002 NO RMS Force 0.000719 0.000001 NO Maximum Displacement 0.320544 0.000006 NO RMS Displacement 0.088722 0.000004 NO Predicted change in Energy=-3.825462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902702 8.068221 6.699081 2 9 0 -1.707766 11.019971 3.033978 3 9 0 2.319586 9.184561 -0.077534 4 8 0 1.193854 8.335741 4.494429 5 7 0 1.079692 11.306153 4.973273 6 7 0 2.361983 11.108425 5.342452 7 7 0 2.157722 13.034589 4.181179 8 7 0 -0.467940 7.327087 6.519867 9 7 0 3.553815 3.987801 12.045761 10 6 0 2.965240 12.170677 4.845660 11 6 0 0.978966 12.450988 4.280021 12 6 0 0.051799 10.329429 5.240539 13 6 0 0.072959 9.145218 4.243499 14 6 0 -1.245876 8.324489 4.402295 15 6 0 -1.251660 7.101654 3.484208 16 6 0 -1.415421 7.891027 5.828649 17 6 0 -2.173020 7.340628 8.066187 18 6 0 -0.873052 7.013992 7.797633 19 6 0 2.805658 4.504101 11.325929 20 6 0 0.071056 6.373302 8.717966 21 6 0 -0.192854 6.300565 10.089950 22 6 0 0.697571 5.686072 10.948559 23 6 0 1.880559 5.136462 10.442706 24 6 0 2.159153 5.208683 9.074795 25 6 0 1.258411 5.822522 8.224892 26 6 0 0.195914 9.637613 2.813888 27 6 0 1.226126 9.185461 1.995207 28 6 0 1.313874 9.636637 0.691413 29 6 0 0.409625 10.531105 0.149698 30 6 0 -0.620786 10.991244 0.957424 31 6 0 -0.705670 10.537706 2.258638 32 1 0 4.022932 12.330961 4.974218 33 1 0 0.041008 12.810561 3.891113 34 1 0 1.020126 7.886574 5.339295 35 1 0 -2.075276 8.979472 4.137889 36 1 0 -2.735421 7.177883 8.969297 37 1 0 -1.093629 6.739659 10.494227 38 1 0 0.487644 5.635777 12.006895 39 1 0 3.072901 4.783165 8.686234 40 1 0 1.465647 5.873877 7.166475 41 1 0 1.949993 8.486023 2.381471 42 1 0 0.513297 10.858675 -0.873859 43 1 0 -1.353614 11.695301 0.592485 44 1 0 -0.905841 10.840914 5.212569 45 1 0 0.211847 9.942722 6.243624 46 1 0 -0.400638 6.462527 3.711736 47 1 0 -2.166832 6.529473 3.622846 48 1 0 -1.190318 7.407322 2.441200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855273 0.000000 3 F 8.627920 5.410157 0.000000 4 O 4.659809 4.213953 4.784414 0.000000 5 N 5.414986 3.407739 5.616862 3.010925 0.000000 6 N 6.228980 4.679715 5.751460 3.125931 1.348947 7 N 7.524130 4.507411 5.743304 4.806905 2.185647 8 N 2.551364 5.227426 7.399068 2.807372 4.540934 9 N 9.323273 12.583635 13.247789 9.027547 10.473760 10 C 7.395813 5.142305 5.794100 4.238857 2.078215 11 C 6.334654 3.289219 5.608484 4.126428 1.342159 12 C 3.996183 2.905482 5.893681 2.415732 1.442908 13 C 4.005541 2.854578 4.870339 1.405213 2.493135 14 C 2.843584 3.057983 5.789741 2.441494 3.824213 15 C 3.741069 3.970384 5.456950 2.919598 5.032924 16 C 1.732355 4.205466 7.106793 2.964157 4.315130 17 C 1.711960 6.251172 9.481760 5.008347 5.989294 18 C 2.537261 6.279890 8.770551 4.114642 5.496623 19 C 8.166765 11.471007 12.336204 7.996798 9.465892 20 C 3.973900 7.554036 9.503677 4.790627 6.274798 21 C 4.686776 8.622905 10.863126 6.113489 7.270190 22 C 6.057612 9.842597 11.680971 6.994486 8.211904 23 C 6.744592 10.118350 11.280749 6.788884 8.283789 24 C 6.280394 9.231229 9.979903 5.629391 7.427439 25 C 4.968513 7.921948 9.019959 4.498532 6.377709 26 C 5.211442 2.362911 3.616014 2.348398 2.868455 27 C 6.357820 3.612783 2.343482 2.639920 3.658915 28 C 7.505433 4.065899 1.344287 4.021153 4.601788 29 C 7.741559 3.611289 2.347927 4.930652 4.931183 30 C 6.835045 2.344020 3.602919 4.780692 4.372395 31 C 5.535598 1.355702 4.054735 3.668188 3.338753 32 H 8.313273 6.190648 6.190430 4.918909 3.116552 33 H 6.248192 2.645582 5.838660 4.660156 2.124424 34 H 4.155790 4.751216 5.719738 0.972487 3.439628 35 H 2.841605 2.348897 6.093165 3.350928 4.008134 36 H 2.444292 7.144629 10.555804 6.066653 6.896804 37 H 4.409190 8.622850 11.374960 6.616467 7.487130 38 H 6.751601 10.692175 12.727266 8.014092 9.054033 39 H 7.102690 9.679903 9.835822 5.807137 7.765844 40 H 4.910812 7.323276 8.010337 3.643416 5.871007 41 H 6.508837 4.497317 2.582878 2.249205 3.927849 42 H 8.763852 4.497814 2.588334 5.970500 5.891519 43 H 7.269518 2.557808 4.499459 5.744684 5.026303 44 H 3.726257 2.328390 6.413428 3.346689 2.053303 45 H 3.663551 3.891941 6.706296 2.570293 2.055697 46 H 4.214594 4.789388 5.400709 2.581462 5.219537 47 H 3.517453 4.552151 6.392984 3.913626 5.931293 48 H 4.636658 3.697347 4.671405 3.280547 5.173512 6 7 8 9 10 6 N 0.000000 7 N 2.258403 0.000000 8 N 4.867575 6.703666 0.000000 9 N 9.851807 12.068351 7.606632 0.000000 10 C 1.318749 1.356453 6.168473 10.915463 0.000000 11 C 2.200902 1.319025 5.776228 11.771240 2.084180 12 C 2.440117 3.588182 3.304673 9.939387 3.469044 13 C 3.209597 4.413313 2.963110 9.979509 4.228628 14 C 4.653047 5.815361 2.466598 10.013314 5.720423 15 C 5.706637 6.878181 3.143289 10.299945 6.732815 16 C 4.985662 6.475936 1.301357 8.864590 6.202569 17 C 6.494712 8.140627 2.301865 7.737900 7.752605 18 C 5.766954 7.649309 1.376528 6.841168 7.073757 19 C 8.922777 11.146143 6.464049 1.159509 10.039708 20 C 6.250106 8.325224 2.455985 5.375355 7.548550 21 C 7.223673 9.262066 3.724904 4.817843 8.481412 22 C 7.975000 10.096048 4.864634 3.499444 9.189005 23 C 7.868209 10.082854 5.069808 2.586309 9.054482 24 C 6.984159 9.229967 4.232837 3.501753 8.185641 25 C 6.121038 8.317108 2.855015 4.820179 7.391315 26 C 3.639888 4.154230 4.417410 11.332403 4.267749 27 C 4.023930 4.523509 5.176481 11.551945 4.478964 28 C 4.989675 4.943342 6.517650 12.878195 5.138691 29 C 5.577607 5.057284 7.184352 13.936179 5.592086 30 C 5.304631 4.721013 6.662596 13.763238 5.419320 31 C 4.387041 4.257887 5.340661 12.523268 4.778584 32 H 2.094980 2.145463 6.898965 10.946922 1.077465 33 H 3.223441 2.148210 6.102283 12.517156 3.141933 34 H 3.490117 5.397908 1.980181 8.160680 4.730823 35 H 5.066822 5.862092 3.314774 10.915030 6.007623 36 H 7.388281 9.009436 3.341173 7.693877 8.627277 37 H 7.587369 9.489574 4.065968 5.619494 8.824777 38 H 8.824841 10.898321 5.820751 3.481198 10.006332 39 H 7.189938 9.445585 4.868495 3.485728 8.326880 40 H 5.615245 7.788887 2.503734 5.632509 6.876384 41 H 3.976700 4.896076 4.931111 10.779831 4.547487 42 H 6.490188 5.743879 8.252401 14.945576 6.359739 43 H 6.059065 5.196335 7.416169 14.651482 6.080130 44 H 3.281327 3.906584 3.774621 10.655806 4.109521 45 H 2.606542 4.195206 2.716609 8.960727 3.807790 46 H 5.645855 7.068068 2.938978 9.550808 6.722938 47 H 6.665884 7.831350 3.451833 10.494350 7.723770 48 H 5.893579 6.775178 4.142921 11.244888 6.763109 11 12 13 14 15 11 C 0.000000 12 C 2.506640 0.000000 13 C 3.427871 1.548190 0.000000 14 C 4.689656 2.531087 1.561454 0.000000 15 C 5.850161 3.899004 2.550939 1.529131 0.000000 16 C 5.378158 2.905927 2.510174 1.500374 2.479180 17 C 7.098299 4.676220 4.786848 3.905340 4.679802 18 C 6.735317 4.287914 4.250757 3.658513 4.330896 19 C 10.776578 8.862853 8.897665 8.885213 9.203353 20 C 7.580100 5.267239 5.263495 4.915939 5.447229 21 C 8.541436 6.309389 6.507203 6.128176 6.737851 22 C 9.503298 7.386426 7.570579 7.320643 7.843463 23 C 9.606968 7.574550 7.600508 7.511636 7.879941 24 C 8.765482 6.735317 6.571905 6.567703 6.817012 25 C 7.718591 5.538455 5.319501 5.209946 5.514591 26 C 3.267690 2.527452 1.517023 2.515172 2.995978 27 C 3.993136 3.635917 2.527099 3.556141 3.563537 28 C 4.572838 4.771514 3.794559 4.695178 4.561557 29 C 4.590172 5.107385 4.335117 5.068967 5.063592 30 C 3.966070 4.385824 3.832412 4.401075 4.680978 31 C 3.253404 3.083646 2.546558 3.128166 3.688710 32 H 3.124427 4.454992 5.126909 6.643738 7.575428 33 H 1.077175 2.824373 3.682382 4.694915 5.867553 34 H 4.685897 2.629629 1.918875 2.490884 3.036191 35 H 4.626016 2.750031 2.157206 1.089412 2.152172 36 H 7.974435 5.621786 5.838713 4.938720 5.682742 37 H 8.690873 6.465268 6.798474 6.296547 7.021138 38 H 10.314702 8.246448 8.529857 8.250103 8.821007 39 H 9.088168 7.194506 6.911227 7.038817 7.151105 40 H 7.199088 5.055704 4.602722 4.582417 4.738173 41 H 4.502037 3.895582 2.724875 3.784627 3.658290 42 H 5.414314 6.154588 5.414535 6.111840 6.018557 43 H 4.428309 5.044323 4.676316 5.088087 5.429000 44 H 2.648487 1.086035 2.184611 2.665438 4.133870 45 H 3.276523 1.086893 2.157730 2.852039 4.222309 46 H 6.171541 4.182687 2.775590 2.158286 1.088343 47 H 6.737378 4.688168 3.499142 2.162818 1.088187 48 H 5.790132 4.232950 2.804360 2.165681 1.088605 16 17 18 19 20 16 C 0.000000 17 C 2.425587 0.000000 18 C 2.222668 1.367014 0.000000 19 C 7.714199 6.592347 5.681667 0.000000 20 C 3.586259 2.529113 1.465891 4.215855 0.000000 21 C 4.709875 3.016356 2.495268 3.707561 1.399028 22 C 5.961547 4.391573 3.762787 2.446119 2.416682 23 C 6.304017 5.190153 4.254868 1.426805 2.789050 24 C 5.523587 4.932565 3.752939 2.445815 2.417398 25 C 4.143678 3.755602 2.478968 3.707916 1.398675 26 C 3.838717 6.202792 5.732695 10.277089 6.747551 27 C 4.832040 7.198222 6.541404 10.558050 7.378205 28 C 6.073500 8.474514 7.884116 11.902155 8.753257 29 C 6.523136 8.917399 8.515061 12.921838 9.529805 30 C 5.828519 8.140697 7.916479 12.701553 9.057044 31 C 4.500404 6.789849 6.566966 11.443321 7.724538 32 H 7.072394 8.535427 7.759671 10.153115 8.070110 33 H 5.484255 7.228647 7.049583 11.485515 8.045975 34 H 2.484226 4.234404 3.223189 7.104157 3.821798 35 H 2.116315 4.257569 4.324602 9.773453 5.689989 36 H 3.480610 1.076285 2.206371 6.588352 2.930329 37 H 4.816307 2.724266 2.719473 4.570983 2.155415 38 H 6.846790 5.051220 4.633450 2.667882 3.396254 39 H 6.161951 5.868966 4.619172 2.667824 3.397149 40 H 3.762875 4.025014 2.677263 4.579626 2.145096 41 H 4.854181 7.115277 6.282617 9.828082 6.938672 42 H 7.579611 9.975840 9.586362 13.945263 10.597984 43 H 6.472537 8.688545 8.605797 13.572757 9.817168 44 H 3.056314 4.690510 4.618329 9.555292 5.762091 45 H 2.651350 3.972433 3.488468 7.882657 4.345451 46 H 2.748039 4.782639 4.149920 8.490683 5.029194 47 H 2.698891 4.516778 4.397439 9.389637 5.567116 48 H 3.429206 5.710572 5.380218 10.165379 6.485218 21 22 23 24 25 21 C 0.000000 22 C 1.381184 0.000000 23 C 2.403874 1.399078 0.000000 24 C 2.784723 2.423864 1.397860 0.000000 25 C 2.411045 2.784156 2.403424 1.382198 0.000000 26 C 8.014244 9.057550 9.016499 7.916355 6.705429 27 C 8.709821 9.627440 9.390576 8.173485 7.079503 28 C 10.086234 11.008899 10.754554 9.518528 8.444161 29 C 10.819846 11.839454 11.713746 10.537855 9.386157 30 C 10.275633 11.388841 11.423913 10.346873 9.113899 31 C 8.918845 10.050979 10.141055 9.114039 7.854092 32 H 8.961542 9.534429 9.287354 8.427054 7.782624 33 H 8.992236 10.049725 10.256662 9.441697 8.312424 34 H 5.153200 6.034078 5.860739 4.735234 3.555806 35 H 6.793165 8.057320 8.376639 7.518130 6.146820 36 H 2.913794 4.234195 5.257908 5.276905 4.282737 37 H 1.080573 2.127172 3.379154 3.865135 3.394571 38 H 2.140023 1.080126 2.153186 3.401994 3.864259 39 H 3.864981 3.402287 2.152138 1.080269 2.141373 40 H 3.388126 3.863855 3.383729 2.136614 1.079736 41 H 8.293893 9.099632 8.729714 7.455555 6.458954 42 H 11.894542 12.905788 12.754520 11.558848 10.426183 43 H 10.984187 12.147694 12.268052 11.241233 9.978268 44 H 6.701639 7.876859 8.225517 7.485519 6.240379 45 H 5.312562 6.363287 6.596744 5.849671 4.690071 46 H 6.383652 7.360744 7.229680 6.073472 4.850837 47 H 6.765531 7.910891 8.051853 7.083952 5.780215 48 H 7.792511 8.882679 8.866295 7.749681 6.477573 26 27 28 29 30 26 C 0.000000 27 C 1.391409 0.000000 28 C 2.398903 1.382440 0.000000 29 C 2.818140 2.425560 1.382459 0.000000 30 C 2.438396 2.783691 2.376684 1.387766 0.000000 31 C 1.389721 2.372721 2.710476 2.385698 1.380602 32 H 5.154340 5.156627 5.739408 6.290586 6.284393 33 H 3.354402 4.259146 4.683168 4.396589 3.514886 34 H 3.181689 3.593392 4.975120 5.856464 5.615368 35 H 2.710061 3.941164 4.878156 4.948532 4.034616 36 H 7.247900 8.268141 9.537590 9.945891 9.121597 37 H 8.309553 9.143115 10.501606 11.119538 10.452281 38 H 10.030512 10.647981 12.030365 12.828229 12.328846 39 H 8.144149 8.219527 9.516698 10.630349 10.579134 40 H 5.892618 6.145402 7.490516 8.487645 8.312218 41 H 2.142414 1.078144 2.141228 3.396455 3.861728 42 H 3.897590 3.396957 2.141116 1.079684 2.158081 43 H 3.401433 3.862899 3.370960 2.158802 1.079775 44 H 2.900942 4.199670 5.178636 5.240143 4.267331 45 H 3.443317 4.432973 5.668792 6.125459 5.453126 46 H 3.353084 3.606550 4.704985 5.467904 5.305090 47 H 3.987168 4.606044 5.510270 5.891855 5.422374 48 H 2.652307 3.033132 3.781875 4.191518 3.920517 31 32 33 34 35 31 C 0.000000 32 H 5.740193 0.000000 33 H 2.896269 4.154377 0.000000 34 H 4.415577 5.376123 5.225088 0.000000 35 H 2.799196 7.008571 4.383698 3.495614 0.000000 36 H 7.774397 9.390964 8.076111 5.270985 5.198463 37 H 9.077478 9.376159 9.041259 5.688295 6.810538 38 H 10.976403 10.333552 10.841721 7.057373 8.925811 39 H 9.418404 8.464683 9.829784 5.004702 8.049855 40 H 7.110049 7.282832 7.802255 2.754637 5.599571 41 H 3.358130 5.079662 4.962346 3.157961 4.419422 42 H 3.376602 6.977476 5.170868 6.906051 5.945564 43 H 2.129770 6.964977 3.750963 6.532476 4.523981 44 H 2.976190 5.154596 2.553876 3.528956 2.446933 45 H 4.132306 4.673270 3.713219 2.387230 3.254674 46 H 4.337237 7.456565 6.365907 2.587553 3.053036 47 H 4.479061 8.590498 6.663227 3.865827 2.505224 48 H 3.172935 7.605024 5.728299 3.676235 2.476603 36 37 38 39 40 36 H 0.000000 37 H 2.283185 0.000000 38 H 4.689695 2.450947 0.000000 39 H 6.288991 4.945370 4.293867 0.000000 40 H 4.753901 4.286422 4.943971 2.466290 0.000000 41 H 8.189248 8.839131 10.144513 7.397440 5.473040 42 H 10.999551 12.197618 13.899394 11.612871 9.508005 43 H 9.617038 11.075670 13.053613 11.527377 9.222502 44 H 5.556813 6.689654 8.671685 8.036981 5.840647 45 H 4.874425 5.480101 7.200079 6.385374 4.356509 46 H 5.796972 6.823432 8.383449 6.295344 3.970485 47 H 5.415558 6.957860 8.839525 7.492816 5.116836 48 H 6.712379 8.081236 9.872003 8.003855 5.633279 41 42 43 44 45 41 H 0.000000 42 H 4.276768 0.000000 43 H 4.941027 2.517035 0.000000 44 H 4.660087 6.249710 4.719708 0.000000 45 H 4.478766 7.182507 6.120259 1.766083 0.000000 46 H 3.374849 6.417872 6.166021 4.655964 4.347108 47 H 4.724124 6.793043 6.044021 4.765064 4.916996 48 H 3.320951 5.079740 4.672384 4.421647 4.780455 46 47 48 46 H 0.000000 47 H 1.769695 0.000000 48 H 1.769320 1.766490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391853 0.0700810 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.1492167584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.1093984958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.049949 0.001962 -0.005986 Rot= 0.999999 -0.000298 -0.000611 0.001254 Ang= -0.16 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 4.00D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2248 2094. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55502022 A.U. after 10 cycles NFock= 10 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 -0.000183388 0.000586039 -0.000187095 2 9 -0.000547626 0.000463496 0.000343374 3 9 -0.000844087 0.000333002 0.000505720 4 8 -0.001488012 -0.000136592 0.000720606 5 7 0.000454002 -0.000774619 0.000836945 6 7 0.000097235 -0.000952252 0.000340444 7 7 -0.000869800 -0.000145188 -0.000142598 8 7 -0.000064659 0.000540176 0.000028791 9 7 -0.000397925 0.000423676 -0.000539683 10 6 -0.001605315 0.000068801 -0.000293591 11 6 0.001312482 0.001314988 -0.000122681 12 6 0.001015174 0.000233965 -0.000332906 13 6 0.000143467 -0.000075325 0.000075771 14 6 0.000566870 0.000019164 0.000150904 15 6 0.000018286 -0.000109206 0.000195141 16 6 0.000214537 -0.000378063 -0.000384660 17 6 -0.000016615 -0.000085439 -0.000097255 18 6 0.000378387 -0.000126753 -0.000122100 19 6 0.000593885 -0.000736683 0.000976345 20 6 0.000253197 -0.000052990 0.000051933 21 6 0.000418023 -0.000295352 -0.000587464 22 6 0.000280930 -0.000010529 -0.000728956 23 6 0.000141433 0.000039070 0.000009301 24 6 -0.000735378 0.000274084 0.000514409 25 6 -0.000443158 0.000261217 0.000189512 26 6 0.000017820 -0.000281055 -0.000559928 27 6 -0.000200536 -0.000069942 0.000225789 28 6 0.000765284 -0.000139937 -0.000569292 29 6 0.000079532 -0.000206665 0.000043790 30 6 0.000022931 -0.000190443 0.000205098 31 6 0.000429167 0.000044536 -0.000346991 32 1 -0.000163768 -0.000052461 -0.000015865 33 1 0.000101309 0.000142942 -0.000241022 34 1 0.000467966 0.000018275 -0.000588706 35 1 -0.000132753 0.000205174 -0.000066499 36 1 0.000071526 -0.000003925 -0.000099411 37 1 -0.000131573 0.000111033 -0.000030835 38 1 0.000266555 -0.000125225 0.000054092 39 1 0.000036537 -0.000024643 0.000236026 40 1 -0.000195292 0.000128998 -0.000076518 41 1 0.000049047 0.000138824 0.000160490 42 1 0.000125317 -0.000041985 0.000067987 43 1 -0.000061039 0.000055806 0.000074743 44 1 -0.000308179 0.000121836 -0.000353691 45 1 0.000010595 -0.000357371 0.000338523 46 1 0.000092244 0.000107193 -0.000023150 47 1 -0.000117148 -0.000251122 0.000020084 48 1 0.000082513 -0.000008534 0.000145078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605315 RMS 0.000419198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692750 RMS 0.000337327 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= -3.29D-04 DEPred=-3.83D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.5227D-01 5.4816D-01 Trust test= 8.60D-01 RLast= 1.83D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00380 0.00479 0.00627 0.00822 Eigenvalues --- 0.01192 0.01230 0.01391 0.01521 0.01702 Eigenvalues --- 0.01732 0.01743 0.01769 0.01821 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 --- 0.02263 0.02271 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02392 0.02487 Eigenvalues --- 0.02533 0.02563 0.02606 0.04342 0.04571 Eigenvalues --- 0.05055 0.05297 0.05435 0.05651 0.05691 Eigenvalues --- 0.05923 0.07021 0.07515 0.09647 0.12680 Eigenvalues --- 0.15604 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 0.16185 0.16628 Eigenvalues --- 0.17489 0.18945 0.20149 0.21995 0.22341 Eigenvalues --- 0.22458 0.22889 0.23339 0.23484 0.23723 Eigenvalues --- 0.23826 0.24452 0.24673 0.24945 0.24982 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25241 Eigenvalues --- 0.26076 0.27696 0.27898 0.29509 0.29951 Eigenvalues --- 0.31103 0.31779 0.33637 0.34765 0.34951 Eigenvalues --- 0.34981 0.35053 0.35157 0.35226 0.35841 Eigenvalues --- 0.35940 0.35950 0.35996 0.36004 0.36041 Eigenvalues --- 0.36175 0.36222 0.36298 0.36364 0.36488 Eigenvalues --- 0.38217 0.39750 0.41394 0.42165 0.42930 Eigenvalues --- 0.43569 0.43839 0.45001 0.46074 0.46743 Eigenvalues --- 0.47250 0.47336 0.47503 0.47842 0.47972 Eigenvalues --- 0.48487 0.48828 0.49043 0.49896 0.52568 Eigenvalues --- 0.53293 0.53591 0.54470 0.56866 0.60350 Eigenvalues --- 0.63981 0.65284 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.08076667D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.53703 0.21918 0.27988 -0.03610 Iteration 1 RMS(Cart)= 0.02280776 RMS(Int)= 0.00005997 Iteration 2 RMS(Cart)= 0.00014402 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27368 -0.00011 0.00088 -0.00092 -0.00004 3.27364 R2 3.23514 0.00034 0.00010 0.00066 0.00075 3.23589 R3 2.56191 0.00077 0.00032 0.00066 0.00098 2.56288 R4 2.54033 -0.00103 -0.00088 -0.00053 -0.00141 2.53893 R5 2.65547 -0.00072 -0.00088 -0.00038 -0.00126 2.65421 R6 1.83773 -0.00060 -0.00083 -0.00009 -0.00092 1.83681 R7 2.54914 -0.00077 0.00051 -0.00144 -0.00093 2.54821 R8 2.53631 0.00108 0.00033 0.00120 0.00153 2.53784 R9 2.72670 -0.00082 -0.00076 -0.00084 -0.00160 2.72510 R10 2.49208 -0.00002 -0.00008 -0.00001 -0.00009 2.49199 R11 2.56332 -0.00022 0.00007 -0.00033 -0.00026 2.56307 R12 2.49260 -0.00169 -0.00018 -0.00189 -0.00206 2.49053 R13 2.45921 -0.00031 -0.00048 0.00015 -0.00033 2.45888 R14 2.60126 -0.00042 -0.00012 -0.00034 -0.00046 2.60080 R15 2.19116 -0.00078 -0.00008 -0.00032 -0.00040 2.19075 R16 2.03611 -0.00017 0.00013 -0.00048 -0.00035 2.03576 R17 2.03557 0.00005 0.00007 0.00007 0.00014 2.03571 R18 2.92566 -0.00030 -0.00074 0.00022 -0.00052 2.92514 R19 2.05231 0.00034 0.00005 0.00064 0.00070 2.05301 R20 2.05393 0.00044 0.00030 0.00029 0.00058 2.05451 R21 2.95072 -0.00117 -0.00098 -0.00060 -0.00159 2.94913 R22 2.86676 -0.00012 0.00099 -0.00149 -0.00050 2.86625 R23 2.88964 0.00001 -0.00011 0.00012 0.00001 2.88965 R24 2.83530 -0.00096 -0.00094 -0.00043 -0.00137 2.83392 R25 2.05869 0.00024 0.00010 0.00034 0.00043 2.05912 R26 2.05667 0.00001 0.00000 -0.00008 -0.00008 2.05659 R27 2.05638 0.00023 -0.00005 0.00048 0.00042 2.05680 R28 2.05717 -0.00014 0.00004 -0.00022 -0.00018 2.05698 R29 2.58328 0.00022 0.00010 0.00009 0.00019 2.58348 R30 2.03388 -0.00012 0.00005 -0.00026 -0.00021 2.03367 R31 2.77013 0.00011 -0.00018 0.00040 0.00023 2.77036 R32 2.69627 0.00054 0.00000 0.00082 0.00082 2.69710 R33 2.64378 -0.00053 -0.00005 -0.00071 -0.00076 2.64302 R34 2.64311 -0.00078 0.00002 -0.00108 -0.00105 2.64206 R35 2.61006 0.00020 -0.00016 0.00039 0.00023 2.61029 R36 2.04199 0.00014 0.00010 0.00019 0.00028 2.04227 R37 2.64387 -0.00067 0.00013 -0.00105 -0.00093 2.64295 R38 2.04114 0.00001 0.00008 -0.00005 0.00003 2.04117 R39 2.64157 -0.00049 0.00003 -0.00072 -0.00069 2.64088 R40 2.61198 0.00032 -0.00017 0.00055 0.00039 2.61236 R41 2.04141 -0.00004 0.00010 -0.00016 -0.00006 2.04135 R42 2.04041 0.00004 0.00005 0.00001 0.00006 2.04047 R43 2.62938 -0.00041 0.00016 -0.00072 -0.00056 2.62882 R44 2.62619 0.00015 0.00011 -0.00003 0.00008 2.62627 R45 2.61243 -0.00010 0.00017 -0.00026 -0.00009 2.61234 R46 2.03740 0.00000 -0.00009 0.00011 0.00003 2.03742 R47 2.61247 -0.00026 0.00009 -0.00033 -0.00024 2.61223 R48 2.62250 0.00013 -0.00017 0.00030 0.00013 2.62262 R49 2.04031 -0.00007 0.00004 -0.00014 -0.00010 2.04021 R50 2.60896 -0.00027 -0.00000 -0.00035 -0.00036 2.60860 R51 2.04048 0.00005 0.00002 0.00007 0.00010 2.04057 A1 1.56264 -0.00043 -0.00043 -0.00041 -0.00084 1.56180 A2 1.85324 0.00082 0.00113 0.00168 0.00281 1.85605 A3 1.91530 0.00034 -0.00122 0.00243 0.00121 1.91651 A4 2.12617 -0.00042 0.00019 -0.00164 -0.00145 2.12472 A5 2.23904 0.00008 0.00103 -0.00081 0.00021 2.23925 A6 1.78613 -0.00109 0.00196 -0.00497 -0.00301 1.78312 A7 1.78596 -0.00048 0.00160 -0.00352 -0.00193 1.78404 A8 1.95772 0.00011 -0.00067 0.00104 0.00036 1.95808 A9 2.01001 0.00112 -0.00215 0.00551 0.00336 2.01337 A10 2.12226 -0.00058 0.00123 -0.00299 -0.00177 2.12049 A11 2.15088 -0.00053 0.00092 -0.00251 -0.00159 2.14929 A12 1.92734 0.00011 -0.00020 0.00056 0.00036 1.92770 A13 2.13716 0.00020 -0.00049 0.00121 0.00072 2.13788 A14 2.21857 -0.00031 0.00069 -0.00174 -0.00105 2.21752 A15 1.97007 0.00071 -0.00024 0.00193 0.00168 1.97175 A16 1.88030 -0.00012 0.00184 -0.00175 0.00008 1.88038 A17 1.88272 -0.00014 -0.00025 0.00005 -0.00020 1.88252 A18 1.93447 -0.00032 -0.00107 -0.00054 -0.00161 1.93286 A19 1.89672 -0.00035 -0.00003 -0.00086 -0.00089 1.89584 A20 1.89777 0.00022 -0.00024 0.00121 0.00097 1.89874 A21 1.91402 0.00028 -0.00016 0.00086 0.00071 1.91473 A22 1.93134 -0.00046 -0.00292 0.00039 -0.00253 1.92881 A23 1.86566 -0.00007 0.00146 -0.00163 -0.00018 1.86548 A24 1.90182 -0.00039 -0.00120 0.00081 -0.00039 1.90143 A25 1.93878 0.00013 0.00062 0.00030 0.00092 1.93970 A26 1.91229 0.00052 0.00221 -0.00076 0.00144 1.91373 A27 1.94171 0.00041 -0.00070 0.00061 -0.00009 1.94162 A28 1.92195 -0.00116 -0.00458 0.00097 -0.00361 1.91834 A29 1.87794 0.00027 0.00241 -0.00115 0.00127 1.87920 A30 1.91699 0.00034 0.00040 -0.00113 -0.00071 1.91627 A31 1.90943 -0.00010 0.00148 0.00060 0.00208 1.91151 A32 1.89483 0.00024 0.00108 0.00009 0.00117 1.89600 A33 1.91893 -0.00017 -0.00057 -0.00030 -0.00087 1.91805 A34 1.92535 0.00024 0.00018 0.00118 0.00136 1.92671 A35 1.92889 -0.00006 0.00012 -0.00059 -0.00047 1.92842 A36 1.89885 -0.00002 0.00025 -0.00011 0.00015 1.89900 A37 1.89772 0.00001 -0.00014 -0.00059 -0.00073 1.89699 A38 1.89346 0.00000 0.00017 0.00040 0.00057 1.89403 A39 1.98506 0.00037 0.00060 -0.00006 0.00055 1.98561 A40 2.14734 0.00036 -0.00014 0.00054 0.00041 2.14776 A41 2.15061 -0.00073 -0.00039 -0.00047 -0.00085 2.14976 A42 1.92836 0.00023 -0.00014 0.00083 0.00069 1.92905 A43 2.10786 -0.00009 0.00045 -0.00049 -0.00004 2.10782 A44 2.24673 -0.00013 -0.00030 -0.00029 -0.00060 2.24613 A45 1.99092 -0.00028 0.00065 -0.00140 -0.00075 1.99017 A46 2.08593 -0.00008 -0.00050 0.00050 0.00000 2.08594 A47 2.20627 0.00036 -0.00014 0.00089 0.00075 2.20702 A48 2.11405 0.00036 0.00015 0.00068 0.00083 2.11488 A49 2.09154 -0.00001 -0.00026 0.00036 0.00009 2.09163 A50 2.07759 -0.00034 0.00011 -0.00104 -0.00092 2.07667 A51 2.10732 0.00020 -0.00008 0.00061 0.00052 2.10784 A52 2.09789 -0.00020 -0.00006 -0.00067 -0.00073 2.09716 A53 2.07787 -0.00000 0.00014 0.00006 0.00020 2.07807 A54 2.08877 0.00031 0.00013 0.00074 0.00087 2.08964 A55 2.09963 0.00015 0.00013 0.00072 0.00085 2.10048 A56 2.09475 -0.00046 -0.00026 -0.00145 -0.00172 2.09304 A57 2.09269 0.00021 -0.00003 0.00063 0.00060 2.09329 A58 2.09374 0.00044 0.00024 0.00095 0.00119 2.09493 A59 2.09675 -0.00066 -0.00021 -0.00158 -0.00179 2.09496 A60 2.08838 0.00045 0.00018 0.00112 0.00130 2.08968 A61 2.09464 -0.00047 -0.00024 -0.00142 -0.00166 2.09298 A62 2.10016 0.00001 0.00005 0.00031 0.00036 2.10052 A63 2.10753 0.00003 -0.00013 0.00016 0.00003 2.10756 A64 2.08263 -0.00026 -0.00028 -0.00075 -0.00103 2.08160 A65 2.09301 0.00023 0.00041 0.00059 0.00100 2.09401 A66 2.10484 -0.00056 -0.00018 -0.00110 -0.00127 2.10356 A67 2.13431 0.00030 0.00046 0.00010 0.00056 2.13487 A68 2.04399 0.00026 -0.00028 0.00103 0.00075 2.04473 A69 2.08961 -0.00004 0.00034 -0.00051 -0.00017 2.08944 A70 2.09108 -0.00010 -0.00037 -0.00013 -0.00050 2.09058 A71 2.10249 0.00014 0.00003 0.00064 0.00067 2.10316 A72 2.06826 0.00013 0.00040 0.00006 0.00046 2.06873 A73 2.07464 -0.00007 -0.00002 -0.00012 -0.00014 2.07450 A74 2.14028 -0.00006 -0.00039 0.00006 -0.00032 2.13996 A75 2.06249 0.00008 0.00022 0.00013 0.00035 2.06283 A76 2.10015 -0.00016 -0.00050 -0.00029 -0.00079 2.09936 A77 2.12055 0.00008 0.00028 0.00015 0.00043 2.12098 A78 2.07750 0.00003 0.00002 0.00004 0.00006 2.07756 A79 2.12164 0.00008 0.00018 0.00025 0.00043 2.12206 A80 2.08405 -0.00011 -0.00021 -0.00029 -0.00049 2.08356 A81 2.07309 0.00036 0.00044 0.00038 0.00082 2.07391 A82 2.05738 -0.00008 -0.00054 0.00037 -0.00018 2.05721 A83 2.15250 -0.00027 0.00009 -0.00076 -0.00067 2.15183 A84 3.13874 0.00020 0.00156 0.00357 0.00513 3.14387 A85 3.14535 -0.00020 -0.00259 -0.00197 -0.00456 3.14079 D1 0.00470 -0.00021 -0.00265 -0.00271 -0.00536 -0.00066 D2 3.12712 0.00006 0.00500 -0.00267 0.00233 3.12945 D3 0.00282 0.00017 0.00175 0.00253 0.00428 0.00710 D4 -3.11746 0.00005 0.00155 0.00033 0.00189 -3.11558 D5 1.22981 -0.00025 -0.00930 0.00347 -0.00583 1.22398 D6 -0.86874 0.00035 -0.00587 0.00166 -0.00421 -0.87294 D7 -2.94997 0.00002 -0.00777 0.00335 -0.00443 -2.95440 D8 0.00597 0.00002 0.00023 0.00037 0.00060 0.00657 D9 3.07505 0.00002 0.00025 0.00001 0.00026 3.07531 D10 -0.00823 -0.00001 0.00014 -0.00044 -0.00030 -0.00853 D11 -3.13452 -0.00010 -0.00020 -0.00227 -0.00247 -3.13699 D12 -3.07131 0.00002 0.00018 -0.00003 0.00015 -3.07116 D13 0.08558 -0.00007 -0.00017 -0.00185 -0.00202 0.08356 D14 -1.37301 0.00008 -0.00540 0.00575 0.00035 -1.37266 D15 2.76863 0.00011 -0.00519 0.00642 0.00124 2.76987 D16 0.72276 -0.00002 -0.00575 0.00590 0.00015 0.72291 D17 1.68159 0.00008 -0.00549 0.00546 -0.00003 1.68156 D18 -0.45995 0.00011 -0.00527 0.00613 0.00085 -0.45910 D19 -2.50582 -0.00002 -0.00583 0.00560 -0.00023 -2.50605 D20 -0.00200 -0.00004 -0.00054 -0.00021 -0.00075 -0.00274 D21 3.13071 0.00001 -0.00026 0.00047 0.00022 3.13093 D22 -0.00271 0.00004 0.00061 -0.00003 0.00058 -0.00212 D23 -3.13525 -0.00001 0.00033 -0.00073 -0.00040 -3.13565 D24 0.00643 -0.00002 -0.00042 0.00026 -0.00016 0.00627 D25 3.13183 0.00009 -0.00007 0.00223 0.00215 3.13398 D26 -0.01088 0.00018 0.00278 0.00209 0.00487 -0.00601 D27 -3.13325 -0.00011 -0.00489 0.00203 -0.00285 -3.13611 D28 0.01327 -0.00005 -0.00139 -0.00009 -0.00148 0.01179 D29 -3.13961 -0.00003 -0.00118 0.00008 -0.00110 -3.14071 D30 1.24699 0.00015 -0.00231 -0.00910 -0.01140 1.23559 D31 -2.91977 -0.00048 -0.00674 -0.00758 -0.01431 -2.93408 D32 -0.81142 -0.00001 -0.00439 -0.00781 -0.01219 -0.82362 D33 -2.92519 0.00026 -0.00088 -0.01041 -0.01128 -2.93648 D34 -0.80877 -0.00038 -0.00530 -0.00889 -0.01419 -0.82296 D35 1.29957 0.00009 -0.00296 -0.00912 -0.01207 1.28750 D36 -0.84072 0.00012 -0.00182 -0.00979 -0.01161 -0.85233 D37 1.27571 -0.00052 -0.00625 -0.00827 -0.01452 1.26119 D38 -2.89914 -0.00005 -0.00390 -0.00850 -0.01240 -2.91154 D39 -0.99026 0.00021 0.00871 0.00282 0.01153 -0.97873 D40 1.13938 0.00012 0.00563 0.00247 0.00809 1.14748 D41 -3.08153 -0.00008 0.00579 0.00245 0.00823 -3.07330 D42 -3.09608 0.00040 0.01148 0.00099 0.01247 -3.08361 D43 -0.96644 0.00031 0.00840 0.00064 0.00904 -0.95740 D44 1.09583 0.00011 0.00855 0.00062 0.00918 1.10501 D45 1.06260 0.00017 0.01009 0.00058 0.01068 1.07328 D46 -3.09094 0.00007 0.00702 0.00023 0.00725 -3.08370 D47 -1.02867 -0.00012 0.00717 0.00021 0.00739 -1.02129 D48 0.08480 -0.00021 -0.00017 0.00474 0.00456 0.08937 D49 -3.06789 -0.00011 0.00058 0.00817 0.00875 -3.05914 D50 2.17232 0.00016 0.00089 0.00495 0.00584 2.17816 D51 -0.98038 0.00026 0.00164 0.00839 0.01003 -0.97035 D52 -2.00871 0.00009 0.00124 0.00565 0.00689 -2.00182 D53 1.12178 0.00020 0.00199 0.00909 0.01108 1.13286 D54 1.02581 -0.00058 -0.00428 -0.00169 -0.00597 1.01984 D55 3.12003 -0.00056 -0.00421 -0.00127 -0.00548 3.11455 D56 -1.06925 -0.00044 -0.00381 -0.00040 -0.00420 -1.07345 D57 -1.10670 0.00038 0.00169 -0.00255 -0.00086 -1.10757 D58 0.98752 0.00041 0.00176 -0.00213 -0.00037 0.98714 D59 3.08142 0.00052 0.00216 -0.00126 0.00090 3.08232 D60 3.09829 -0.00005 -0.00078 -0.00235 -0.00313 3.09516 D61 -1.09067 -0.00003 -0.00071 -0.00193 -0.00264 -1.09332 D62 1.00323 0.00009 -0.00031 -0.00106 -0.00136 1.00187 D63 2.31798 -0.00015 0.00337 -0.00684 -0.00346 2.31451 D64 -0.84460 0.00017 0.01175 -0.00678 0.00497 -0.83964 D65 -1.82098 -0.00018 -0.00026 -0.00618 -0.00644 -1.82743 D66 1.29962 0.00013 0.00811 -0.00613 0.00199 1.30161 D67 0.26614 0.00004 0.00244 -0.00606 -0.00362 0.26252 D68 -2.89644 0.00036 0.01081 -0.00600 0.00481 -2.89163 D69 -0.00950 -0.00011 -0.00062 -0.00194 -0.00256 -0.01207 D70 -3.13890 -0.00013 -0.00085 -0.00212 -0.00297 3.14132 D71 3.10862 0.00002 -0.00039 0.00048 0.00008 3.10870 D72 -0.02077 0.00000 -0.00062 0.00030 -0.00032 -0.02110 D73 2.89821 0.00005 -0.00297 0.00450 0.00154 2.89975 D74 -0.24348 0.00007 -0.00291 0.00481 0.00191 -0.24157 D75 -0.25618 0.00007 -0.00272 0.00468 0.00196 -0.25422 D76 2.88531 0.00009 -0.00266 0.00499 0.00233 2.88764 D77 3.13297 0.00003 -0.00024 0.00063 0.00039 3.13335 D78 -0.02442 -0.00000 -0.00058 0.00001 -0.00057 -0.02499 D79 -0.00852 0.00001 -0.00030 0.00032 0.00002 -0.00851 D80 3.11727 -0.00002 -0.00064 -0.00029 -0.00093 3.11634 D81 -3.13648 -0.00002 0.00017 -0.00030 -0.00013 -3.13661 D82 -0.00254 -0.00000 0.00031 -0.00021 0.00010 -0.00244 D83 0.00501 0.00000 0.00023 0.00001 0.00024 0.00525 D84 3.13895 0.00001 0.00037 0.00009 0.00046 3.13942 D85 0.00629 -0.00001 0.00010 -0.00045 -0.00035 0.00594 D86 3.13936 -0.00002 -0.00001 -0.00053 -0.00054 3.13882 D87 -3.11969 0.00002 0.00044 0.00016 0.00060 -3.11909 D88 0.01338 0.00001 0.00033 0.00008 0.00041 0.01379 D89 3.13832 0.00001 0.00029 0.00008 0.00036 3.13868 D90 -0.00049 0.00001 0.00017 0.00027 0.00044 -0.00005 D91 0.00523 0.00001 0.00039 0.00014 0.00053 0.00577 D92 -3.13358 0.00002 0.00028 0.00033 0.00061 -3.13296 D93 3.14141 -0.00000 -0.00036 0.00025 -0.00011 3.14130 D94 0.00339 -0.00002 -0.00037 -0.00021 -0.00058 0.00280 D95 -0.00297 -0.00000 -0.00025 0.00005 -0.00019 -0.00316 D96 -3.14099 -0.00002 -0.00026 -0.00041 -0.00066 3.14153 D97 0.00066 -0.00000 0.00004 -0.00019 -0.00015 0.00051 D98 -3.13324 -0.00002 -0.00010 -0.00027 -0.00037 -3.13361 D99 3.13867 0.00001 0.00005 0.00027 0.00032 3.13899 D100 0.00477 0.00000 -0.00009 0.00019 0.00010 0.00487 D101 3.13119 0.00003 0.00004 0.00136 0.00140 3.13259 D102 -0.01023 -0.00003 -0.00027 0.00001 -0.00026 -0.01050 D103 0.00014 -0.00007 -0.00068 -0.00190 -0.00258 -0.00244 D104 -3.14128 -0.00013 -0.00099 -0.00325 -0.00424 3.13766 D105 0.03260 0.00004 0.00063 -0.00023 0.00040 0.03300 D106 -3.13181 -0.00001 -0.00026 -0.00084 -0.00110 -3.13291 D107 -3.11973 0.00013 0.00136 0.00308 0.00444 -3.11529 D108 -0.00096 0.00009 0.00047 0.00247 0.00294 0.00199 D109 3.14073 0.00004 0.00027 0.00098 0.00125 -3.14120 D110 -0.00163 0.00001 0.00050 0.00001 0.00051 -0.00112 D111 -0.00103 0.00010 0.00058 0.00234 0.00292 0.00189 D112 3.13979 0.00007 0.00081 0.00137 0.00218 -3.14122 D113 -3.13858 0.00001 0.00017 0.00047 0.00064 -3.13794 D114 -0.00038 -0.00005 -0.00007 -0.00134 -0.00141 -0.00179 D115 0.00379 0.00005 -0.00006 0.00144 0.00138 0.00517 D116 -3.14119 -0.00002 -0.00030 -0.00036 -0.00067 3.14132 D117 -0.00442 -0.00003 -0.00017 -0.00091 -0.00108 -0.00550 D118 3.13478 -0.00007 -0.00033 -0.00198 -0.00231 3.13248 D119 3.14060 0.00003 0.00008 0.00092 0.00099 -3.14159 D120 -0.00338 -0.00000 -0.00008 -0.00015 -0.00023 -0.00361 D121 3.12213 -0.00007 -0.00091 -0.00167 -0.00258 3.11954 D122 0.00316 -0.00003 -0.00004 -0.00107 -0.00111 0.00205 D123 -0.01713 -0.00004 -0.00075 -0.00063 -0.00139 -0.01852 D124 -3.13610 0.00000 0.00012 -0.00003 0.00009 -3.13601 Item Value Threshold Converged? Maximum Force 0.001693 0.000002 NO RMS Force 0.000337 0.000001 NO Maximum Displacement 0.106431 0.000006 NO RMS Displacement 0.022833 0.000004 NO Predicted change in Energy=-5.406914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.909373 8.064948 6.688276 2 9 0 -1.701333 11.038384 3.042206 3 9 0 2.303860 9.185648 -0.087801 4 8 0 1.181751 8.321221 4.479372 5 7 0 1.081249 11.281450 4.991194 6 7 0 2.357124 11.068378 5.372083 7 7 0 2.180516 13.007881 4.224176 8 7 0 -0.473087 7.327722 6.509577 9 7 0 3.575646 4.031611 12.042119 10 6 0 2.972119 12.130658 4.890085 11 6 0 0.997160 12.433519 4.306188 12 6 0 0.043414 10.311524 5.239545 13 6 0 0.063264 9.134645 4.234255 14 6 0 -1.254708 8.313444 4.389485 15 6 0 -1.254530 7.087344 3.475733 16 6 0 -1.423579 7.883511 5.816224 17 6 0 -2.176504 7.342131 8.056710 18 6 0 -0.875454 7.018740 7.788949 19 6 0 2.819149 4.539022 11.325034 20 6 0 0.072322 6.385921 8.711147 21 6 0 -0.189546 6.316082 10.083263 22 6 0 0.704866 5.709292 10.943404 23 6 0 1.890177 5.163866 10.439823 24 6 0 2.166298 5.233651 9.071657 25 6 0 1.261972 5.839964 8.219826 26 6 0 0.187014 9.635671 2.807998 27 6 0 1.213059 9.181101 1.985934 28 6 0 1.303770 9.640774 0.685364 29 6 0 0.406624 10.546609 0.151101 30 6 0 -0.618417 11.010988 0.963335 31 6 0 -0.706207 10.549290 2.261283 32 1 0 4.029593 12.280826 5.030539 33 1 0 0.066923 12.803854 3.908726 34 1 0 1.011594 7.869126 5.322841 35 1 0 -2.084851 8.966672 4.122137 36 1 0 -2.737288 7.181369 8.961045 37 1 0 -1.092172 6.752557 10.486650 38 1 0 0.496962 5.661449 12.002266 39 1 0 3.082388 4.811821 8.684682 40 1 0 1.467824 5.889556 7.161020 41 1 0 1.932082 8.474362 2.367965 42 1 0 0.513157 10.880735 -0.869982 43 1 0 -1.344441 11.725475 0.604978 44 1 0 -0.910154 10.830945 5.205150 45 1 0 0.190302 9.915068 6.241172 46 1 0 -0.400276 6.453721 3.706311 47 1 0 -2.166939 6.510481 3.614933 48 1 0 -1.192679 7.390004 2.431978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857419 0.000000 3 F 8.622586 5.410281 0.000000 4 O 4.656419 4.214332 4.781781 0.000000 5 N 5.399171 3.405935 5.628796 3.005831 0.000000 6 N 6.203947 4.679775 5.775625 3.118542 1.348456 7 N 7.510750 4.510512 5.763491 4.798692 2.185696 8 N 2.551652 5.224966 7.395182 2.801297 4.511476 9 N 9.326678 12.567411 13.240714 9.018128 10.416225 10 C 7.372614 5.142847 5.822285 4.229174 2.075275 11 C 6.326117 3.290276 5.618120 4.120080 1.342969 12 C 3.983074 2.898408 5.895577 2.415570 1.442060 13 C 4.000381 2.856398 4.868576 1.404547 2.493597 14 C 2.843257 3.072448 5.785347 2.438130 3.824632 15 C 3.743615 3.999787 5.455620 2.909503 5.034184 16 C 1.732334 4.210172 7.102596 2.960829 4.301259 17 C 1.712359 6.247666 9.476565 5.003383 5.960586 18 C 2.538279 6.274646 8.766226 4.108753 5.461394 19 C 8.169923 11.457823 12.333266 7.990568 9.412660 20 C 3.975128 7.545075 9.499459 4.783737 6.230746 21 C 4.688489 8.611743 10.858270 6.107752 7.224886 22 C 6.059534 9.829442 11.676014 6.988082 8.162072 23 C 6.747300 10.106119 11.277266 6.782162 8.232056 24 C 6.281654 9.219966 9.976616 5.620631 7.375865 25 C 4.969539 7.912806 9.016418 4.489328 6.329810 26 C 5.206856 2.363960 3.615136 2.347504 2.876558 27 C 6.352343 3.613708 2.343127 2.637728 3.668845 28 C 7.501251 4.066775 1.343541 4.018781 4.613187 29 C 7.738807 3.611621 2.347082 4.928195 4.941822 30 C 6.833929 2.344176 3.602284 4.778908 4.380143 31 C 5.533911 1.356219 4.054407 3.667233 3.344170 32 H 8.286795 6.191982 6.225407 4.908407 3.113364 33 H 6.248317 2.644705 5.836739 4.654296 2.125631 34 H 4.156530 4.754520 5.716487 0.971999 3.429110 35 H 2.842185 2.367558 6.085418 3.348868 4.017169 36 H 2.444545 7.140198 10.550446 6.061644 6.866703 37 H 4.410468 8.611570 11.369783 6.612021 7.445446 38 H 6.754141 10.678325 12.722208 8.008574 9.004496 39 H 7.104201 9.669106 9.833256 5.797666 7.713787 40 H 4.910771 7.315642 8.006784 3.631262 5.824956 41 H 6.501723 4.497834 2.583590 2.245993 3.935097 42 H 8.761829 4.498226 2.586840 5.967723 5.902261 43 H 7.270144 2.557253 4.498974 5.742954 5.031900 44 H 3.721193 2.312428 6.407201 3.346870 2.052905 45 H 3.637421 3.882461 6.712308 2.574346 2.055051 46 H 4.217078 4.811749 5.401024 2.566709 5.210836 47 H 3.523211 4.587669 6.391775 3.903813 5.933545 48 H 4.638821 3.733870 4.668984 3.270613 5.183019 6 7 8 9 10 6 N 0.000000 7 N 2.260653 0.000000 8 N 4.826645 6.672996 0.000000 9 N 9.771913 11.984993 7.606945 0.000000 10 C 1.318703 1.356316 6.128653 10.821756 0.000000 11 C 2.202099 1.317934 5.752018 11.708342 2.081616 12 C 2.437961 3.587273 3.283721 9.909035 3.465355 13 C 3.208703 4.414161 2.954613 9.966972 4.227014 14 C 4.647633 5.819436 2.465232 10.011455 5.717324 15 C 5.699896 6.885671 3.142076 10.298110 6.730525 16 C 4.963301 6.464000 1.301182 8.865165 6.182083 17 C 6.453366 8.110035 2.301186 7.741463 7.711409 18 C 5.717550 7.610281 1.376285 6.842857 7.024168 19 C 8.847801 11.070303 6.465623 1.159296 9.953135 20 C 6.188302 8.272107 2.455885 5.376935 7.484072 21 C 7.159963 9.204688 3.724922 4.820021 8.412759 22 C 7.905022 10.029704 4.864741 3.501881 9.111368 23 C 7.795081 10.012349 5.070909 2.586535 8.972534 24 C 6.911389 9.161710 4.232698 3.500687 8.105775 25 C 6.053537 8.257601 2.854611 4.820079 7.320150 26 C 3.651925 4.165503 4.411809 11.320659 4.279820 27 C 4.041869 4.537615 5.171214 11.542354 4.497585 28 C 5.011281 4.962790 6.513746 12.868567 5.163582 29 C 5.597798 5.078828 7.180901 13.924231 5.616845 30 C 5.319228 4.738638 6.659457 13.749230 5.437368 31 C 4.396650 4.269753 5.336745 12.509163 4.789719 32 H 2.093761 2.144275 6.855284 10.835953 1.077278 33 H 3.224641 2.146722 6.086383 12.466574 3.139495 34 H 3.471036 5.383331 1.976294 8.151662 4.710795 35 H 5.070570 5.876661 3.314183 10.914311 6.014441 36 H 7.344558 8.976133 3.340317 7.698515 8.582861 37 H 7.528795 9.437062 4.065856 5.622416 8.761504 38 H 8.755251 10.830656 5.821262 3.483713 9.927748 39 H 7.116448 9.374694 4.868494 3.482013 8.244785 40 H 5.550797 7.733275 2.501966 5.632052 6.809655 41 H 3.991779 4.905103 4.924690 10.771657 4.561936 42 H 6.511436 5.766740 8.249514 14.933576 6.386484 43 H 6.071133 5.212340 7.413756 14.635949 6.095819 44 H 3.280145 3.905586 3.763659 10.634730 4.106162 45 H 2.603951 4.194606 2.684490 8.928976 3.804311 46 H 5.627888 7.062981 2.937258 9.547789 6.708352 47 H 6.658014 7.841412 3.451954 10.494739 7.721548 48 H 5.897097 6.793450 4.141075 11.241465 6.772122 11 12 13 14 15 11 C 0.000000 12 C 2.506721 0.000000 13 C 3.429272 1.547917 0.000000 14 C 4.696048 2.529831 1.560615 0.000000 15 C 5.860149 3.897566 2.550172 1.529138 0.000000 16 C 5.370545 2.894801 2.505726 1.499648 2.477974 17 C 7.075365 4.656366 4.779209 3.904062 4.679776 18 C 6.704933 4.264528 4.241945 3.657382 4.330385 19 C 10.719464 8.835137 8.887845 8.885067 9.203278 20 C 7.538728 5.240535 5.253392 4.914582 5.446291 21 C 8.497405 6.283265 6.497623 6.127245 6.737098 22 C 9.452686 7.358808 7.560250 7.319521 7.842471 23 C 9.553365 7.546641 7.590373 7.511107 7.879561 24 C 8.712902 6.706452 6.560561 6.565907 6.815614 25 C 7.672134 5.510154 5.308163 5.208003 5.513180 26 C 3.275494 2.527809 1.516756 2.515542 3.002980 27 C 4.001051 3.637569 2.525694 3.552430 3.562627 28 C 4.582990 4.772732 3.793368 4.693413 4.566296 29 C 4.601511 5.106804 4.334014 5.070596 5.077315 30 C 3.975971 4.383291 3.832006 4.406826 4.702315 31 C 3.260892 3.080343 2.546748 3.135140 3.709530 32 H 3.121482 4.451007 5.124870 6.638894 7.570445 33 H 1.077249 2.825481 3.683623 4.705488 5.883214 34 H 4.676266 2.628615 1.919866 2.490922 3.026269 35 H 4.642380 2.754404 2.157588 1.089642 2.153867 36 H 7.949771 5.601761 5.831031 4.937489 5.682962 37 H 8.650823 6.441110 6.789832 6.295888 7.020783 38 H 10.263564 8.219690 8.520164 8.249598 8.820582 39 H 9.033806 7.165965 6.899870 7.037079 7.149825 40 H 7.155070 5.027405 4.590135 4.579172 4.735741 41 H 4.506186 3.897204 2.722405 3.777310 3.647665 42 H 5.425693 6.153941 5.413360 6.113782 6.033223 43 H 4.436596 5.040299 4.676076 5.096322 5.455417 44 H 2.648438 1.086404 2.183487 2.668677 4.138119 45 H 3.276854 1.087202 2.157062 2.842885 4.210844 46 H 6.170143 4.174963 2.771452 2.157627 1.088299 47 H 6.750683 4.687531 3.499085 2.163971 1.088410 48 H 5.809053 4.236229 2.805239 2.165277 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424823 0.000000 18 C 2.222592 1.367117 0.000000 19 C 7.715784 6.595142 5.683571 0.000000 20 C 3.586234 2.529791 1.466011 4.217641 0.000000 21 C 4.710339 3.017895 2.495611 3.708393 1.398626 22 C 5.962003 4.393342 3.763330 2.446501 2.416797 23 C 6.305165 5.192490 4.256337 1.427241 2.790400 24 C 5.523297 4.933125 3.752883 2.446719 2.417111 25 C 4.143135 3.755826 2.478660 3.709389 1.398118 26 C 3.835818 6.196412 5.725997 10.268587 6.739526 27 C 4.827703 7.192028 6.535493 10.552119 7.371757 28 C 6.070595 8.469522 7.879403 11.896504 8.747784 29 C 6.521913 8.912905 8.510364 12.913874 9.523522 30 C 5.829230 8.136591 7.911581 12.691257 9.049694 31 C 4.500956 6.784882 6.561137 11.432543 7.716249 32 H 7.049168 8.489056 7.704405 10.050939 7.997298 33 H 5.483604 7.215896 7.029349 11.440446 8.015806 34 H 2.484693 4.232698 3.219595 7.098110 3.816117 35 H 2.116707 4.257746 4.324649 9.774202 5.689700 36 H 3.479761 1.076171 2.206057 6.591239 2.930716 37 H 4.816821 2.725432 2.719450 4.571767 2.154733 38 H 6.847858 5.053664 4.634416 2.666652 3.396564 39 H 6.161742 5.869647 4.619235 2.667428 3.396908 40 H 3.760923 4.024097 2.675873 4.581379 2.143991 41 H 4.847685 7.108041 6.275998 9.823587 6.932261 42 H 7.578895 9.972053 9.582293 13.937480 10.592249 43 H 6.474877 8.685295 8.601322 13.560980 9.809589 44 H 3.053585 4.680477 4.605445 9.536716 5.745912 45 H 2.629147 3.939284 3.452559 7.852283 4.309243 46 H 2.746486 4.782284 4.148852 8.489742 5.027558 47 H 2.698792 4.518973 4.398712 9.391133 5.567873 48 H 3.427825 5.710325 5.379182 10.164118 6.483546 21 22 23 24 25 21 C 0.000000 22 C 1.381307 0.000000 23 C 2.404160 1.398587 0.000000 24 C 2.782985 2.421870 1.397494 0.000000 25 C 2.409563 2.783042 2.404191 1.382402 0.000000 26 C 8.005683 9.048174 9.007916 7.907513 6.697075 27 C 8.703009 9.620186 9.384290 8.166914 7.072976 28 C 10.079884 11.001937 10.748769 9.512969 8.438958 29 C 10.812059 11.830569 11.706094 10.530920 9.380215 30 C 10.266409 11.378085 11.414275 10.338140 9.106701 31 C 8.909005 10.039718 10.130770 9.104312 7.845745 32 H 8.883092 9.444619 9.191766 8.334577 7.701687 33 H 8.960015 10.011317 10.215130 9.400595 8.277045 34 H 5.149398 6.029071 5.854387 4.725748 3.545802 35 H 6.793588 8.057464 8.377072 7.517011 6.145615 36 H 2.915319 4.236175 5.260279 5.277404 4.282856 37 H 1.080724 2.127527 3.379428 3.863535 3.393127 38 H 2.140657 1.080140 2.151713 3.399730 3.863155 39 H 3.863209 3.399984 2.150772 1.080236 2.141747 40 H 3.386488 3.862775 3.384606 2.137431 1.079770 41 H 8.287659 9.093394 8.724449 7.449600 6.452392 42 H 11.887112 12.897157 12.747174 11.552429 10.420878 43 H 10.974206 12.135780 12.257309 11.231817 9.970884 44 H 6.685749 7.859209 8.207279 7.466199 6.222241 45 H 5.278129 6.329637 6.564462 5.816516 4.655107 46 H 6.381918 7.358738 7.228422 6.071475 4.848874 47 H 6.766622 7.911742 8.053116 7.084001 5.780317 48 H 7.791132 8.880869 8.864833 7.747123 6.475115 26 27 28 29 30 26 C 0.000000 27 C 1.391111 0.000000 28 C 2.398488 1.382393 0.000000 29 C 2.817292 2.425193 1.382333 0.000000 30 C 2.437826 2.783612 2.376880 1.387833 0.000000 31 C 1.389762 2.373044 2.710891 2.385637 1.380413 32 H 5.167393 5.177913 5.768928 6.319994 6.305444 33 H 3.356099 4.258532 4.682406 4.396623 3.515591 34 H 3.181988 3.591213 4.972956 5.855065 5.615471 35 H 2.708485 3.935168 4.873251 4.946996 4.038278 36 H 7.241211 8.261740 9.532351 9.941033 9.116960 37 H 8.301226 9.136415 10.495119 11.111470 10.442806 38 H 10.021232 10.640849 12.023237 12.818856 12.317453 39 H 8.135609 8.213295 9.511643 10.624006 10.570942 40 H 5.884102 6.138460 7.485497 8.482526 8.306188 41 H 2.141853 1.078157 2.141598 3.396427 3.861671 42 H 3.896677 3.396303 2.140485 1.079630 2.158351 43 H 3.400872 3.862860 3.371270 2.159157 1.079826 44 H 2.894615 4.194445 5.171695 5.230503 4.255646 45 H 3.444526 4.437543 5.672922 6.126549 5.450745 46 H 3.358078 3.605711 4.710329 5.481089 5.323550 47 H 3.994878 4.605456 5.516061 5.908611 5.448252 48 H 2.662324 3.032253 3.787993 4.210027 3.949458 31 32 33 34 35 31 C 0.000000 32 H 5.752808 0.000000 33 H 2.897388 4.151479 0.000000 34 H 4.416702 5.353210 5.219546 0.000000 35 H 2.805016 7.013932 4.404502 3.497751 0.000000 36 H 7.768848 9.340451 8.062373 5.269123 5.198847 37 H 9.067569 9.303944 9.012811 5.686605 6.811368 38 H 10.964733 10.242100 10.802975 7.053610 8.926741 39 H 9.409147 8.368751 9.786489 4.993724 8.048600 40 H 7.102602 7.207631 7.768362 2.739662 5.596870 41 H 3.358166 5.096864 4.959563 3.153553 4.410809 42 H 3.376615 7.010117 5.170451 6.904295 5.944286 43 H 2.129343 6.983857 3.750946 6.533036 4.530961 44 H 2.964335 5.151092 2.554949 3.532610 2.455269 45 H 4.128618 4.669325 3.714917 2.388248 3.250552 46 H 4.353778 7.438581 6.370513 2.570976 3.053789 47 H 4.503119 8.584744 6.684533 3.855637 2.509356 48 H 3.201075 7.612148 5.751274 3.666806 2.477597 36 37 38 39 40 36 H 0.000000 37 H 2.284241 0.000000 38 H 4.692500 2.452133 0.000000 39 H 6.289655 4.943732 4.290998 0.000000 40 H 4.753087 4.284642 4.942901 2.467767 0.000000 41 H 8.181904 8.833106 10.138629 7.391773 5.465357 42 H 10.995444 12.189833 13.890140 11.607078 9.503697 43 H 9.613156 11.065305 13.040758 11.518552 9.216749 44 H 5.546581 6.675373 8.654736 8.017317 5.822158 45 H 4.841653 5.447045 7.167812 6.354371 4.322375 46 H 5.796838 6.822098 8.381862 6.293565 3.967757 47 H 5.418146 6.959470 8.841074 7.492879 5.115836 48 H 6.712530 8.080481 9.870826 8.001220 5.629694 41 42 43 44 45 41 H 0.000000 42 H 4.276481 0.000000 43 H 4.940999 2.517889 0.000000 44 H 4.656330 6.239834 4.706418 0.000000 45 H 4.484547 7.183680 6.115529 1.767251 0.000000 46 H 3.363637 6.432361 6.188789 4.654738 4.330731 47 H 4.713144 6.811497 6.077210 4.772285 4.903562 48 H 3.308181 5.098826 4.707151 4.428361 4.774782 46 47 48 46 H 0.000000 47 H 1.769935 0.000000 48 H 1.768743 1.766953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388157 0.0704090 0.0657009 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.8431351262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.8033096738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.001411 -0.000222 0.002602 Rot= 1.000000 0.000073 -0.000118 -0.000051 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2433 2362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3105 1665. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55506921 A.U. after 9 cycles NFock= 9 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 -0.000001909 -0.000032823 -0.000102229 2 9 -0.000470047 -0.000088576 -0.000012682 3 9 -0.000355488 0.000159764 0.000214201 4 8 -0.000500132 -0.000000565 0.000242996 5 7 -0.000507951 -0.000732965 0.000175923 6 7 -0.000049924 0.000286022 -0.000226696 7 7 -0.000188464 -0.000446687 0.000227604 8 7 -0.000140522 -0.000084153 -0.000078930 9 7 -0.000305564 0.000107000 -0.000113533 10 6 0.000418997 0.000222617 -0.000066852 11 6 0.000100234 0.000380065 -0.000030984 12 6 0.000327381 0.000180495 0.000018741 13 6 0.000294511 -0.000041907 0.000107071 14 6 0.000294605 0.000022847 0.000084463 15 6 -0.000052623 -0.000008732 0.000043987 16 6 -0.000072020 0.000035409 -0.000000240 17 6 0.000060050 0.000134801 0.000107498 18 6 0.000068825 -0.000100183 -0.000043295 19 6 0.000500094 -0.000165600 0.000130533 20 6 0.000051997 -0.000001141 0.000001560 21 6 0.000147402 -0.000129098 -0.000145104 22 6 -0.000021246 0.000060573 -0.000322797 23 6 -0.000041457 -0.000050898 0.000129309 24 6 -0.000278363 0.000110565 0.000117704 25 6 -0.000061431 0.000076598 0.000090637 26 6 0.000037687 0.000046924 -0.000140337 27 6 -0.000107564 -0.000132673 0.000031780 28 6 0.000330465 -0.000104913 -0.000330013 29 6 0.000039943 -0.000060561 0.000038529 30 6 0.000001527 -0.000053878 0.000084224 31 6 0.000248480 0.000078288 -0.000166764 32 1 0.000035991 0.000015453 0.000012453 33 1 0.000037876 0.000016652 -0.000034279 34 1 0.000125141 0.000111482 -0.000153982 35 1 -0.000109932 0.000215294 -0.000118419 36 1 0.000009177 0.000022666 -0.000014736 37 1 -0.000051702 0.000024698 0.000010605 38 1 0.000073445 -0.000041892 0.000033305 39 1 0.000030612 -0.000018754 0.000061793 40 1 -0.000041076 0.000019611 -0.000020628 41 1 -0.000001161 0.000082798 0.000074865 42 1 0.000050220 -0.000018959 0.000016334 43 1 -0.000024855 0.000021924 0.000021251 44 1 0.000019927 -0.000033815 -0.000069859 45 1 0.000034675 -0.000081314 0.000094852 46 1 0.000017417 0.000062105 -0.000008936 47 1 -0.000022327 -0.000063112 0.000010937 48 1 0.000049079 -0.000001454 0.000018140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732965 RMS 0.000169376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441875 RMS 0.000110646 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= -4.90D-05 DEPred=-5.41D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 4.2426D-01 1.7465D-01 Trust test= 9.06D-01 RLast= 5.82D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00380 0.00550 0.00735 0.00839 Eigenvalues --- 0.01164 0.01228 0.01379 0.01557 0.01714 Eigenvalues --- 0.01735 0.01748 0.01813 0.01846 0.01925 Eigenvalues --- 0.02099 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 --- 0.02537 0.02579 0.02839 0.04339 0.04647 Eigenvalues --- 0.05071 0.05294 0.05436 0.05633 0.05687 Eigenvalues --- 0.05913 0.07081 0.07372 0.09627 0.12702 Eigenvalues --- 0.15641 0.15793 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16047 0.16627 Eigenvalues --- 0.17335 0.18965 0.20745 0.21993 0.22342 Eigenvalues --- 0.22399 0.22848 0.23422 0.23514 0.23611 Eigenvalues --- 0.23768 0.24425 0.24554 0.24871 0.24947 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25128 Eigenvalues --- 0.26515 0.27731 0.29225 0.29511 0.30075 Eigenvalues --- 0.31100 0.32678 0.33482 0.34736 0.34951 Eigenvalues --- 0.34982 0.35042 0.35083 0.35440 0.35826 Eigenvalues --- 0.35949 0.35951 0.35994 0.36004 0.36038 Eigenvalues --- 0.36170 0.36219 0.36301 0.36413 0.36477 Eigenvalues --- 0.38435 0.39373 0.41223 0.42164 0.42919 Eigenvalues --- 0.43592 0.43894 0.44717 0.45970 0.46081 Eigenvalues --- 0.47214 0.47307 0.47465 0.47848 0.47939 Eigenvalues --- 0.48419 0.48850 0.48902 0.49820 0.52662 Eigenvalues --- 0.52820 0.53582 0.54490 0.56530 0.60056 Eigenvalues --- 0.63856 0.65619 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.46863524D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72758 0.48994 -0.17972 -0.25766 0.21986 Iteration 1 RMS(Cart)= 0.01872946 RMS(Int)= 0.00007918 Iteration 2 RMS(Cart)= 0.00013891 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27364 -0.00007 0.00000 -0.00067 -0.00066 3.27297 R2 3.23589 0.00011 0.00029 0.00026 0.00055 3.23644 R3 2.56288 0.00031 0.00030 0.00042 0.00072 2.56360 R4 2.53893 -0.00044 -0.00050 -0.00027 -0.00077 2.53815 R5 2.65421 -0.00035 -0.00045 -0.00023 -0.00068 2.65353 R6 1.83681 -0.00021 -0.00017 -0.00021 -0.00039 1.83643 R7 2.54821 0.00017 -0.00055 0.00015 -0.00040 2.54781 R8 2.53784 0.00021 0.00067 0.00012 0.00079 2.53863 R9 2.72510 -0.00030 -0.00059 -0.00034 -0.00092 2.72418 R10 2.49199 0.00006 -0.00008 0.00018 0.00009 2.49208 R11 2.56307 -0.00019 0.00001 -0.00048 -0.00047 2.56259 R12 2.49053 -0.00011 -0.00096 0.00000 -0.00096 2.48957 R13 2.45888 -0.00011 0.00009 -0.00022 -0.00013 2.45875 R14 2.60080 -0.00010 0.00002 -0.00041 -0.00039 2.60041 R15 2.19075 -0.00032 -0.00012 -0.00022 -0.00034 2.19041 R16 2.03576 0.00004 -0.00020 0.00006 -0.00014 2.03562 R17 2.03571 -0.00001 0.00004 -0.00001 0.00003 2.03574 R18 2.92514 -0.00008 0.00043 -0.00080 -0.00037 2.92477 R19 2.05301 -0.00003 0.00022 0.00007 0.00029 2.05329 R20 2.05451 0.00012 -0.00011 0.00058 0.00048 2.05499 R21 2.94913 -0.00022 0.00137 -0.00301 -0.00164 2.94750 R22 2.86625 0.00011 -0.00075 0.00048 -0.00027 2.86598 R23 2.88965 -0.00002 0.00004 -0.00006 -0.00002 2.88963 R24 2.83392 -0.00013 0.00072 -0.00173 -0.00101 2.83291 R25 2.05912 0.00024 0.00017 0.00045 0.00062 2.05975 R26 2.05659 -0.00002 -0.00011 0.00005 -0.00006 2.05652 R27 2.05680 0.00005 0.00014 0.00021 0.00035 2.05714 R28 2.05698 -0.00002 -0.00001 -0.00015 -0.00015 2.05683 R29 2.58348 0.00004 -0.00016 0.00037 0.00021 2.58369 R30 2.03367 -0.00002 -0.00008 -0.00009 -0.00017 2.03350 R31 2.77036 -0.00000 0.00014 0.00003 0.00018 2.77054 R32 2.69710 0.00016 0.00023 0.00049 0.00071 2.69781 R33 2.64302 -0.00017 -0.00023 -0.00038 -0.00062 2.64240 R34 2.64206 -0.00019 -0.00027 -0.00060 -0.00087 2.64119 R35 2.61029 -0.00003 0.00008 0.00009 0.00016 2.61046 R36 2.04227 0.00006 0.00009 0.00012 0.00021 2.04248 R37 2.64295 -0.00015 -0.00028 -0.00049 -0.00077 2.64217 R38 2.04117 0.00002 0.00000 0.00001 0.00002 2.04118 R39 2.64088 -0.00015 -0.00022 -0.00038 -0.00060 2.64028 R40 2.61236 0.00002 0.00011 0.00021 0.00033 2.61269 R41 2.04135 0.00001 -0.00002 -0.00003 -0.00006 2.04129 R42 2.04047 0.00001 0.00000 0.00003 0.00003 2.04050 R43 2.62882 -0.00008 -0.00024 -0.00022 -0.00045 2.62837 R44 2.62627 0.00014 -0.00020 0.00050 0.00030 2.62657 R45 2.61234 0.00003 -0.00002 -0.00009 -0.00010 2.61224 R46 2.03742 -0.00003 0.00007 -0.00009 -0.00002 2.03740 R47 2.61223 -0.00011 0.00004 -0.00042 -0.00039 2.61184 R48 2.62262 0.00005 0.00003 0.00019 0.00022 2.62285 R49 2.04021 -0.00002 -0.00002 -0.00008 -0.00011 2.04010 R50 2.60860 -0.00008 -0.00012 -0.00018 -0.00030 2.60830 R51 2.04057 0.00002 0.00003 0.00006 0.00009 2.04066 A1 1.56180 -0.00005 0.00026 -0.00080 -0.00055 1.56125 A2 1.85605 0.00013 0.00034 0.00114 0.00149 1.85754 A3 1.91651 -0.00030 0.00085 -0.00051 0.00034 1.91685 A4 2.12472 0.00020 -0.00095 0.00091 -0.00004 2.12468 A5 2.23925 0.00010 0.00012 -0.00038 -0.00026 2.23899 A6 1.78312 0.00031 -0.00184 0.00063 -0.00121 1.78191 A7 1.78404 0.00033 -0.00128 0.00057 -0.00071 1.78332 A8 1.95808 0.00008 0.00083 -0.00047 0.00036 1.95844 A9 2.01337 -0.00032 0.00204 -0.00065 0.00140 2.01477 A10 2.12049 0.00017 -0.00109 0.00031 -0.00078 2.11971 A11 2.14929 0.00015 -0.00096 0.00034 -0.00062 2.14868 A12 1.92770 -0.00002 0.00022 -0.00004 0.00018 1.92789 A13 2.13788 0.00005 0.00016 0.00071 0.00087 2.13875 A14 2.21752 -0.00003 -0.00038 -0.00066 -0.00104 2.21648 A15 1.97175 0.00010 0.00049 0.00066 0.00115 1.97290 A16 1.88038 -0.00002 -0.00045 -0.00022 -0.00067 1.87971 A17 1.88252 -0.00001 -0.00051 0.00077 0.00026 1.88278 A18 1.93286 -0.00003 -0.00019 -0.00034 -0.00053 1.93232 A19 1.89584 -0.00009 0.00019 -0.00123 -0.00104 1.89479 A20 1.89874 0.00005 0.00048 0.00040 0.00088 1.89963 A21 1.91473 -0.00020 0.00111 -0.00204 -0.00094 1.91379 A22 1.92881 0.00010 0.00251 -0.00380 -0.00129 1.92753 A23 1.86548 0.00005 -0.00183 0.00222 0.00040 1.86588 A24 1.90143 0.00002 0.00140 -0.00141 -0.00001 1.90142 A25 1.93970 0.00028 -0.00092 0.00296 0.00204 1.94175 A26 1.91373 -0.00024 -0.00230 0.00208 -0.00022 1.91352 A27 1.94162 0.00005 0.00002 0.00014 0.00016 1.94178 A28 1.91834 -0.00001 0.00452 -0.00652 -0.00200 1.91634 A29 1.87920 -0.00008 -0.00219 0.00211 -0.00007 1.87913 A30 1.91627 -0.00008 -0.00016 -0.00102 -0.00119 1.91509 A31 1.91151 0.00004 -0.00103 0.00242 0.00139 1.91290 A32 1.89600 0.00007 -0.00125 0.00304 0.00179 1.89779 A33 1.91805 -0.00008 -0.00021 -0.00037 -0.00058 1.91747 A34 1.92671 0.00007 0.00052 0.00048 0.00099 1.92771 A35 1.92842 -0.00000 -0.00030 -0.00000 -0.00030 1.92812 A36 1.89900 0.00001 0.00013 -0.00016 -0.00004 1.89896 A37 1.89699 -0.00000 -0.00027 -0.00033 -0.00060 1.89639 A38 1.89403 0.00001 0.00013 0.00039 0.00052 1.89455 A39 1.98561 0.00003 -0.00069 0.00112 0.00043 1.98604 A40 2.14776 0.00020 -0.00094 0.00235 0.00140 2.14916 A41 2.14976 -0.00023 0.00157 -0.00338 -0.00181 2.14795 A42 1.92905 -0.00000 0.00008 0.00046 0.00054 1.92959 A43 2.10782 -0.00001 0.00018 -0.00061 -0.00042 2.10740 A44 2.24613 0.00001 -0.00030 0.00019 -0.00011 2.24602 A45 1.99017 -0.00006 -0.00048 -0.00030 -0.00077 1.98940 A46 2.08594 -0.00004 0.00032 -0.00027 0.00005 2.08599 A47 2.20702 0.00010 0.00015 0.00058 0.00073 2.20775 A48 2.11488 0.00008 0.00013 0.00049 0.00061 2.11550 A49 2.09163 0.00002 0.00018 0.00003 0.00021 2.09184 A50 2.07667 -0.00010 -0.00030 -0.00051 -0.00082 2.07585 A51 2.10784 0.00005 0.00016 0.00028 0.00044 2.10828 A52 2.09716 -0.00003 -0.00028 -0.00016 -0.00044 2.09672 A53 2.07807 -0.00001 0.00011 -0.00012 -0.00001 2.07806 A54 2.08964 0.00012 0.00027 0.00045 0.00072 2.09035 A55 2.10048 0.00003 0.00027 0.00032 0.00059 2.10107 A56 2.09304 -0.00015 -0.00054 -0.00077 -0.00131 2.09173 A57 2.09329 0.00013 0.00022 0.00047 0.00070 2.09399 A58 2.09493 0.00008 0.00031 0.00044 0.00075 2.09569 A59 2.09496 -0.00021 -0.00053 -0.00092 -0.00145 2.09351 A60 2.08968 0.00014 0.00038 0.00063 0.00101 2.09069 A61 2.09298 -0.00014 -0.00051 -0.00075 -0.00126 2.09172 A62 2.10052 0.00000 0.00014 0.00012 0.00025 2.10077 A63 2.10756 0.00001 0.00003 0.00007 0.00010 2.10765 A64 2.08160 -0.00005 -0.00025 -0.00038 -0.00063 2.08097 A65 2.09401 0.00004 0.00022 0.00031 0.00053 2.09454 A66 2.10356 -0.00027 -0.00027 -0.00107 -0.00134 2.10223 A67 2.13487 0.00024 -0.00014 0.00096 0.00082 2.13569 A68 2.04473 0.00002 0.00041 0.00011 0.00052 2.04525 A69 2.08944 0.00003 -0.00015 0.00001 -0.00014 2.08931 A70 2.09058 -0.00008 -0.00020 -0.00018 -0.00038 2.09020 A71 2.10316 0.00005 0.00034 0.00017 0.00051 2.10367 A72 2.06873 0.00008 0.00017 0.00007 0.00024 2.06897 A73 2.07450 -0.00004 -0.00000 -0.00017 -0.00017 2.07432 A74 2.13996 -0.00004 -0.00017 0.00010 -0.00007 2.13989 A75 2.06283 0.00004 0.00018 -0.00005 0.00013 2.06296 A76 2.09936 -0.00007 -0.00032 -0.00006 -0.00038 2.09898 A77 2.12098 0.00003 0.00014 0.00011 0.00025 2.12122 A78 2.07756 0.00003 -0.00006 0.00020 0.00014 2.07770 A79 2.12206 0.00001 0.00021 -0.00003 0.00018 2.12225 A80 2.08356 -0.00005 -0.00015 -0.00017 -0.00032 2.08323 A81 2.07391 0.00019 0.00003 0.00082 0.00084 2.07474 A82 2.05721 -0.00010 0.00021 -0.00037 -0.00017 2.05704 A83 2.15183 -0.00008 -0.00021 -0.00036 -0.00058 2.15124 A84 3.14387 -0.00026 -0.00266 -0.00421 -0.00687 3.13699 A85 3.14079 0.00010 0.00333 -0.00201 0.00131 3.14211 D1 -0.00066 0.00006 0.00281 -0.00348 -0.00067 -0.00133 D2 3.12945 0.00005 -0.00349 0.00559 0.00210 3.13156 D3 0.00710 -0.00006 -0.00207 0.00210 0.00003 0.00713 D4 -3.11558 -0.00002 -0.00041 -0.00010 -0.00052 -3.11609 D5 1.22398 -0.00014 -0.00495 0.00506 0.00012 1.22409 D6 -0.87294 -0.00009 -0.00897 0.01051 0.00154 -0.87140 D7 -2.95440 0.00012 -0.00651 0.00879 0.00228 -2.95212 D8 0.00657 -0.00001 -0.00030 0.00054 0.00024 0.00682 D9 3.07531 0.00002 -0.00004 0.00078 0.00074 3.07605 D10 -0.00853 0.00001 -0.00012 0.00003 -0.00009 -0.00862 D11 -3.13699 -0.00000 -0.00032 -0.00122 -0.00154 -3.13853 D12 -3.07116 -0.00003 -0.00034 -0.00030 -0.00064 -3.07181 D13 0.08356 -0.00004 -0.00054 -0.00155 -0.00209 0.08147 D14 -1.37266 0.00006 -0.00222 0.00826 0.00604 -1.36662 D15 2.76987 0.00005 -0.00198 0.00842 0.00644 2.77631 D16 0.72291 0.00000 -0.00204 0.00766 0.00562 0.72853 D17 1.68156 0.00008 -0.00190 0.00856 0.00666 1.68822 D18 -0.45910 0.00006 -0.00166 0.00872 0.00706 -0.45203 D19 -2.50605 0.00002 -0.00171 0.00796 0.00624 -2.49981 D20 -0.00274 0.00001 0.00062 -0.00096 -0.00034 -0.00308 D21 3.13093 -0.00001 0.00020 -0.00030 -0.00010 3.13082 D22 -0.00212 -0.00000 -0.00069 0.00098 0.00029 -0.00183 D23 -3.13565 0.00001 -0.00026 0.00031 0.00005 -3.13560 D24 0.00627 -0.00000 0.00046 -0.00057 -0.00011 0.00616 D25 3.13398 0.00001 0.00067 0.00077 0.00144 3.13542 D26 -0.00601 -0.00004 -0.00272 0.00385 0.00112 -0.00489 D27 -3.13611 -0.00004 0.00359 -0.00527 -0.00168 -3.13778 D28 0.01179 -0.00001 0.00109 -0.00220 -0.00112 0.01067 D29 -3.14071 0.00001 0.00082 -0.00073 0.00009 -3.14062 D30 1.23559 0.00002 -0.00249 0.00015 -0.00234 1.23325 D31 -2.93408 0.00003 0.00215 -0.00665 -0.00451 -2.93859 D32 -0.82362 -0.00008 -0.00037 -0.00312 -0.00349 -0.82711 D33 -2.93648 0.00005 -0.00288 0.00008 -0.00280 -2.93927 D34 -0.82296 0.00006 0.00176 -0.00672 -0.00496 -0.82793 D35 1.28750 -0.00006 -0.00076 -0.00319 -0.00395 1.28355 D36 -0.85233 0.00003 -0.00229 -0.00040 -0.00268 -0.85501 D37 1.26119 0.00004 0.00235 -0.00720 -0.00485 1.25634 D38 -2.91154 -0.00007 -0.00017 -0.00367 -0.00384 -2.91537 D39 -0.97873 -0.00003 -0.00436 -0.00287 -0.00723 -0.98597 D40 1.14748 -0.00010 -0.00148 -0.00851 -0.00999 1.13749 D41 -3.07330 -0.00006 -0.00173 -0.00726 -0.00899 -3.08229 D42 -3.08361 0.00015 -0.00817 0.00290 -0.00527 -3.08888 D43 -0.95740 0.00008 -0.00528 -0.00274 -0.00802 -0.96542 D44 1.10501 0.00012 -0.00554 -0.00148 -0.00703 1.09798 D45 1.07328 -0.00005 -0.00649 -0.00116 -0.00765 1.06563 D46 -3.08370 -0.00013 -0.00360 -0.00680 -0.01040 -3.09409 D47 -1.02129 -0.00008 -0.00386 -0.00554 -0.00940 -1.03069 D48 0.08937 -0.00014 -0.00516 -0.01178 -0.01693 0.07243 D49 -3.05914 -0.00021 -0.00542 -0.01200 -0.01742 -3.07656 D50 2.17816 -0.00019 -0.00547 -0.01119 -0.01666 2.16149 D51 -0.97035 -0.00027 -0.00573 -0.01142 -0.01714 -0.98750 D52 -2.00182 -0.00015 -0.00582 -0.00968 -0.01551 -2.01733 D53 1.13286 -0.00022 -0.00608 -0.00991 -0.01599 1.11687 D54 1.01984 -0.00002 0.00268 -0.00649 -0.00380 1.01604 D55 3.11455 -0.00002 0.00303 -0.00662 -0.00359 3.11096 D56 -1.07345 0.00003 0.00334 -0.00583 -0.00249 -1.07595 D57 -1.10757 0.00000 -0.00293 0.00235 -0.00058 -1.10815 D58 0.98714 0.00001 -0.00258 0.00221 -0.00037 0.98677 D59 3.08232 0.00006 -0.00227 0.00300 0.00073 3.08305 D60 3.09516 -0.00006 -0.00067 -0.00223 -0.00290 3.09226 D61 -1.09332 -0.00006 -0.00032 -0.00237 -0.00269 -1.09601 D62 1.00187 -0.00000 -0.00001 -0.00158 -0.00159 1.00027 D63 2.31451 -0.00006 -0.00473 -0.00121 -0.00594 2.30857 D64 -0.83964 -0.00006 -0.01162 0.00873 -0.00289 -0.84253 D65 -1.82743 -0.00005 -0.00183 -0.00602 -0.00784 -1.83527 D66 1.30161 -0.00006 -0.00872 0.00393 -0.00479 1.29682 D67 0.26252 -0.00001 -0.00393 -0.00183 -0.00576 0.25676 D68 -2.89163 -0.00001 -0.01083 0.00812 -0.00271 -2.89434 D69 -0.01207 0.00006 0.00104 -0.00045 0.00059 -0.01147 D70 3.14132 0.00004 0.00132 -0.00203 -0.00071 3.14061 D71 3.10870 0.00001 -0.00077 0.00196 0.00119 3.10989 D72 -0.02110 -0.00001 -0.00048 0.00038 -0.00011 -0.02120 D73 2.89975 0.00005 -0.00110 0.00720 0.00610 2.90584 D74 -0.24157 0.00005 -0.00135 0.00781 0.00646 -0.23511 D75 -0.25422 0.00007 -0.00141 0.00886 0.00746 -0.24677 D76 2.88764 0.00008 -0.00165 0.00947 0.00782 2.89546 D77 3.13335 0.00001 -0.00042 0.00116 0.00073 3.13409 D78 -0.02499 0.00000 -0.00074 0.00107 0.00033 -0.02465 D79 -0.00851 0.00000 -0.00018 0.00055 0.00037 -0.00813 D80 3.11634 0.00000 -0.00049 0.00047 -0.00003 3.11631 D81 -3.13661 -0.00001 0.00048 -0.00100 -0.00052 -3.13713 D82 -0.00244 -0.00000 0.00029 -0.00058 -0.00029 -0.00273 D83 0.00525 -0.00000 0.00024 -0.00041 -0.00017 0.00508 D84 3.13942 -0.00000 0.00005 0.00002 0.00007 3.13948 D85 0.00594 -0.00000 -0.00002 -0.00031 -0.00033 0.00561 D86 3.13882 -0.00000 -0.00010 -0.00031 -0.00042 3.13840 D87 -3.11909 0.00000 0.00030 -0.00023 0.00007 -3.11902 D88 0.01379 -0.00000 0.00022 -0.00023 -0.00002 0.01377 D89 3.13868 -0.00000 0.00011 -0.00013 -0.00001 3.13867 D90 -0.00005 -0.00000 0.00016 -0.00007 0.00009 0.00004 D91 0.00577 -0.00000 0.00019 -0.00013 0.00006 0.00583 D92 -3.13296 0.00000 0.00024 -0.00007 0.00016 -3.13280 D93 3.14130 0.00000 -0.00005 0.00027 0.00022 3.14151 D94 0.00280 -0.00000 -0.00013 -0.00011 -0.00024 0.00257 D95 -0.00316 0.00000 -0.00010 0.00021 0.00011 -0.00304 D96 3.14153 -0.00000 -0.00017 -0.00017 -0.00034 3.14120 D97 0.00051 0.00000 -0.00010 0.00003 -0.00007 0.00044 D98 -3.13361 -0.00000 0.00009 -0.00039 -0.00030 -3.13391 D99 3.13899 0.00001 -0.00003 0.00041 0.00038 3.13937 D100 0.00487 0.00000 0.00016 -0.00001 0.00015 0.00502 D101 3.13259 0.00001 0.00018 0.00038 0.00056 3.13315 D102 -0.01050 -0.00007 -0.00097 -0.00115 -0.00212 -0.01262 D103 -0.00244 0.00007 0.00042 0.00060 0.00102 -0.00142 D104 3.13766 0.00000 -0.00072 -0.00094 -0.00166 3.13600 D105 0.03300 -0.00018 -0.00070 -0.00396 -0.00466 0.02834 D106 -3.13291 0.00001 0.00004 0.00015 0.00020 -3.13272 D107 -3.11529 -0.00025 -0.00095 -0.00418 -0.00514 -3.12042 D108 0.00199 -0.00006 -0.00020 -0.00007 -0.00028 0.00171 D109 -3.14120 -0.00003 -0.00006 -0.00021 -0.00027 -3.14147 D110 -0.00112 -0.00003 -0.00039 -0.00053 -0.00092 -0.00204 D111 0.00189 0.00004 0.00110 0.00134 0.00244 0.00433 D112 -3.14122 0.00004 0.00077 0.00101 0.00179 -3.13943 D113 -3.13794 -0.00003 -0.00023 -0.00041 -0.00064 -3.13858 D114 -0.00179 0.00000 -0.00037 -0.00025 -0.00062 -0.00241 D115 0.00517 -0.00003 0.00010 -0.00008 0.00002 0.00519 D116 3.14132 0.00001 -0.00004 0.00008 0.00004 3.14136 D117 -0.00550 0.00004 0.00013 0.00060 0.00073 -0.00478 D118 3.13248 0.00008 0.00008 0.00094 0.00102 3.13350 D119 -3.14159 0.00001 0.00028 0.00044 0.00071 -3.14088 D120 -0.00361 0.00004 0.00023 0.00078 0.00101 -0.00260 D121 3.11954 0.00020 0.00066 0.00355 0.00422 3.12376 D122 0.00205 -0.00000 -0.00007 -0.00053 -0.00061 0.00145 D123 -0.01852 0.00016 0.00071 0.00322 0.00393 -0.01459 D124 -3.13601 -0.00003 -0.00003 -0.00087 -0.00090 -3.13691 Item Value Threshold Converged? Maximum Force 0.000442 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.083794 0.000006 NO RMS Displacement 0.018732 0.000004 NO Predicted change in Energy=-2.217063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910241 8.083372 6.700511 2 9 0 -1.728051 11.008312 3.010519 3 9 0 2.339055 9.186098 -0.057523 4 8 0 1.169577 8.327852 4.495741 5 7 0 1.075641 11.288654 4.994908 6 7 0 2.348924 11.069553 5.380277 7 7 0 2.184330 13.011273 4.232704 8 7 0 -0.479182 7.332489 6.508287 9 7 0 3.583233 4.016585 12.022185 10 6 0 2.969096 12.130106 4.900983 11 6 0 0.998837 12.441877 4.310172 12 6 0 0.032781 10.323826 5.239206 13 6 0 0.054616 9.142180 4.239866 14 6 0 -1.264332 8.324038 4.394246 15 6 0 -1.265959 7.097497 3.481104 16 6 0 -1.430662 7.893280 5.820470 17 6 0 -2.173284 7.355710 8.064537 18 6 0 -0.875557 7.024621 7.789574 19 6 0 2.830009 4.526733 11.303886 20 6 0 0.074538 6.386719 8.706014 21 6 0 -0.182372 6.310462 10.078392 22 6 0 0.714737 5.699640 10.932993 23 6 0 1.898085 5.155836 10.424203 24 6 0 2.168776 5.231953 9.055615 25 6 0 1.262068 5.842443 8.209037 26 6 0 0.185588 9.633033 2.810871 27 6 0 1.226116 9.184656 2.004160 28 6 0 1.325126 9.634364 0.700773 29 6 0 0.421873 10.523097 0.148897 30 6 0 -0.618523 10.980435 0.945654 31 6 0 -0.714269 10.529597 2.246685 32 1 0 4.026586 12.275851 5.045356 33 1 0 0.072261 12.816487 3.908145 34 1 0 0.994806 7.879995 5.340291 35 1 0 -2.093322 8.979546 4.127558 36 1 0 -2.729763 7.198507 8.972046 37 1 0 -1.083547 6.745620 10.486709 38 1 0 0.510931 5.647092 11.992437 39 1 0 3.083689 4.811591 8.664370 40 1 0 1.464345 5.896959 7.149767 41 1 0 1.951021 8.492401 2.401266 42 1 0 0.535530 10.849666 -0.873802 43 1 0 -1.350763 11.681133 0.572870 44 1 0 -0.918409 10.847151 5.194841 45 1 0 0.170639 9.930408 6.243584 46 1 0 -0.410878 6.464611 3.710477 47 1 0 -2.177827 6.519797 3.621801 48 1 0 -1.205234 7.399903 2.437293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854780 0.000000 3 F 8.627986 5.410610 0.000000 4 O 4.643888 4.217463 4.778753 0.000000 5 N 5.391676 3.446314 5.616406 3.004053 0.000000 6 N 6.190243 4.716061 5.754752 3.112906 1.348244 7 N 7.505261 4.562051 5.749953 4.799307 2.185764 8 N 2.551632 5.225488 7.381611 2.785587 4.512098 9 N 9.328674 12.581895 13.198151 9.003339 10.418906 10 C 7.360772 5.186083 5.800942 4.226065 2.074134 11 C 6.323858 3.343669 5.610084 4.121746 1.343387 12 C 3.976987 2.921660 5.888011 2.414324 1.441572 13 C 3.995776 2.858609 4.867047 1.404186 2.493979 14 C 2.843553 3.055333 5.791874 2.436028 3.824293 15 C 3.747025 3.966037 5.466284 2.911202 5.033934 16 C 1.731982 4.205674 7.101616 2.950424 4.300194 17 C 1.712648 6.251627 9.469920 4.985588 5.953670 18 C 2.539085 6.279802 8.751152 4.090272 5.458875 19 C 8.172589 11.470253 12.289522 7.972226 9.413001 20 C 3.976126 7.552954 9.474394 4.763771 6.229243 21 C 4.689836 8.626340 10.833451 6.087990 7.225427 22 C 6.061068 9.844531 11.644108 6.967969 8.162608 23 C 6.749544 10.117463 11.238508 6.763067 8.231957 24 C 6.282795 9.224682 9.935469 5.601379 7.373459 25 C 4.970470 7.915276 8.981979 4.469271 6.326657 26 C 5.207198 2.365009 3.614534 2.347449 2.881544 27 C 6.354368 3.614634 2.342898 2.635391 3.659785 28 C 7.506049 4.067499 1.343134 4.016584 4.608526 29 C 7.744604 3.611992 2.346436 4.926785 4.949477 30 C 6.838372 2.344248 3.601844 4.778767 4.400188 31 C 5.535601 1.356601 4.054275 3.668080 3.366404 32 H 8.272605 6.234025 6.199493 4.904210 3.112102 33 H 6.252600 2.704875 5.834775 4.658027 2.126523 34 H 4.140164 4.756906 5.713957 0.971795 3.427065 35 H 2.844393 2.344587 6.099470 3.347652 4.015794 36 H 2.444469 7.145477 10.544029 6.042977 6.857698 37 H 4.411540 8.630142 11.351254 6.593309 7.447223 38 H 6.756061 10.697223 12.691263 7.988789 9.006194 39 H 7.105526 9.670482 9.785817 5.779739 7.710353 40 H 4.911134 7.310998 7.970482 3.611092 5.819354 41 H 6.502514 4.498507 2.584072 2.241552 3.913093 42 H 8.769033 4.498546 2.585821 5.966033 5.909838 43 H 7.274878 2.556789 4.498595 5.743302 5.059239 44 H 3.724636 2.335114 6.399805 3.345937 2.052105 45 H 3.621070 3.901232 6.705220 2.573134 2.055006 46 H 4.219894 4.782270 5.400597 2.566348 5.208732 47 H 3.529823 4.552223 6.406934 3.903581 5.934010 48 H 4.642113 3.690873 4.687919 3.276892 5.183258 6 7 8 9 10 6 N 0.000000 7 N 2.261481 0.000000 8 N 4.820398 6.672418 0.000000 9 N 9.766412 11.980707 7.609304 0.000000 10 C 1.318753 1.356065 6.123004 10.812857 0.000000 11 C 2.202529 1.317424 5.755180 11.710670 2.080428 12 C 2.437319 3.586723 3.289494 9.919465 3.463955 13 C 3.206111 4.416516 2.950535 9.964303 4.225987 14 C 4.643891 5.821472 2.463493 10.011917 5.715317 15 C 5.696619 6.887826 3.136571 10.293529 6.728960 16 C 4.956586 6.463978 1.301112 8.867309 6.176894 17 C 6.438031 8.102910 2.300530 7.742752 7.697208 18 C 5.706441 7.606198 1.376079 6.844273 7.013651 19 C 8.839065 11.063722 6.466899 1.159116 9.941217 20 C 6.177563 8.267190 2.455828 5.378240 7.472832 21 C 7.150432 9.201859 3.725357 4.818711 8.402711 22 C 7.895516 10.025645 4.865148 3.499612 9.100448 23 C 7.785659 10.006223 5.071845 2.586728 8.960662 24 C 6.900589 9.153061 4.232353 3.504047 8.092341 25 C 6.042004 8.249480 2.853899 4.823034 7.306974 26 C 3.653144 4.174816 4.405145 11.310914 4.283907 27 C 4.026376 4.530738 5.160012 11.516327 4.483887 28 C 5.000569 4.961480 6.502413 12.838725 5.154913 29 C 5.601739 5.096544 7.171731 13.903376 5.626113 30 C 5.336625 4.773363 6.653556 13.741888 5.462361 31 C 4.415213 4.301728 5.332731 12.507927 4.813949 32 H 2.093294 2.143632 6.846820 10.820729 1.077205 33 H 3.225236 2.145720 6.094183 12.474086 3.138232 34 H 3.465330 5.382539 1.958729 8.140860 4.706830 35 H 5.066654 5.879131 3.314531 10.916931 6.012677 36 H 7.326585 8.966488 3.339637 7.699473 8.565699 37 H 7.520233 9.436631 4.066634 5.619978 8.753110 38 H 8.746540 10.827968 5.822095 3.478286 9.917699 39 H 7.105436 9.363936 4.868025 3.486617 8.230241 40 H 5.537987 7.722765 2.499908 5.636128 6.795103 41 H 3.959109 4.881476 4.911100 10.735880 4.529675 42 H 6.515386 5.785109 8.239867 14.909257 6.396086 43 H 6.096956 5.259329 7.409422 14.634767 6.131502 44 H 3.280140 3.903347 3.777686 10.655235 4.104269 45 H 2.605355 4.194081 2.691007 8.944905 3.804288 46 H 5.622297 7.061629 2.930122 9.540977 6.703682 47 H 6.654622 7.844800 3.446399 10.489153 7.720278 48 H 5.895721 6.797067 4.135781 11.235943 6.772711 11 12 13 14 15 11 C 0.000000 12 C 2.506493 0.000000 13 C 3.432856 1.547723 0.000000 14 C 4.699532 2.528955 1.559748 0.000000 15 C 5.863365 3.897031 2.549582 1.529129 0.000000 16 C 5.373379 2.896047 2.502821 1.499111 2.476497 17 C 7.072957 4.653916 4.773167 3.903190 4.679506 18 C 6.705689 4.267811 4.236710 3.656212 4.326736 19 C 10.719829 8.843705 8.882879 8.884047 9.196831 20 C 7.539410 5.246076 5.247803 4.912955 5.440756 21 C 8.500698 6.290556 6.493318 6.126552 6.731850 22 C 9.455170 7.366639 7.555447 7.318428 7.836314 23 C 9.553870 7.554580 7.585205 7.509912 7.873236 24 C 8.710396 6.712274 6.553700 6.563199 6.808292 25 C 7.669614 5.514874 5.300992 5.205155 5.506309 26 C 3.286165 2.529300 1.516613 2.514520 2.997523 27 C 3.997354 3.631430 2.524400 3.557458 3.570439 28 C 4.584359 4.768951 3.792310 4.697232 4.569426 29 C 4.618530 5.109046 4.333340 5.069728 5.068246 30 C 4.008946 4.392030 3.831988 4.400716 4.682402 31 C 3.293862 3.091215 2.547328 3.127152 3.688829 32 H 3.120148 4.449546 5.123012 6.635856 7.567911 33 H 1.077265 2.826064 3.689293 4.712204 5.888976 34 H 4.676743 2.628311 1.920417 2.489153 3.029842 35 H 4.645700 2.750121 2.157012 1.089971 2.155120 36 H 7.945342 5.597621 5.824445 4.936654 5.683605 37 H 8.656402 6.448723 6.786896 6.296204 7.016808 38 H 10.267637 8.228402 8.516233 8.249249 8.814977 39 H 9.029225 7.171089 6.892424 7.033956 7.142202 40 H 7.149542 5.029590 4.581083 4.574854 4.728102 41 H 4.488757 3.884285 2.720113 3.786663 3.668892 42 H 5.442735 6.156146 5.412613 6.113152 6.024063 43 H 4.479595 5.052838 4.676348 5.087285 5.429064 44 H 2.646058 1.086555 2.183045 2.669591 4.137341 45 H 3.275893 1.087454 2.156305 2.838946 4.209572 46 H 6.170465 4.174612 2.768810 2.157172 1.088265 47 H 6.755448 4.687582 3.498957 2.164817 1.088594 48 H 5.812668 4.234705 2.805712 2.164991 1.088429 16 17 18 19 20 16 C 0.000000 17 C 2.424109 0.000000 18 C 2.222629 1.367231 0.000000 19 C 7.717176 6.597684 5.685161 0.000000 20 C 3.586323 2.530443 1.466104 4.219136 0.000000 21 C 4.710991 3.018590 2.495840 3.709173 1.398299 22 C 5.962607 4.394459 3.763733 2.446967 2.416892 23 C 6.306228 5.194566 4.257548 1.427619 2.791518 24 C 5.523113 4.934173 3.752930 2.447302 2.416927 25 C 4.142701 3.756661 2.478494 3.710475 1.397659 26 C 3.833626 6.192858 5.719906 10.256635 6.730794 27 C 4.826007 7.185342 6.523328 10.523955 7.353192 28 C 6.069353 8.464996 7.867965 11.865015 8.728978 29 C 6.520320 8.912045 8.503094 12.891442 9.510758 30 C 5.827000 8.138453 7.909095 12.682098 9.044653 31 C 4.498370 6.785992 6.560069 11.429312 7.714181 32 H 7.041966 8.471224 7.690069 10.032439 7.981289 33 H 5.491241 7.220676 7.036304 11.446492 8.022560 34 H 2.472579 4.211080 3.198268 7.083559 3.795374 35 H 2.117792 4.259465 4.326089 9.775807 5.690749 36 H 3.478908 1.076082 2.206026 6.594461 2.931531 37 H 4.817820 2.725189 2.719492 4.572434 2.154262 38 H 6.848965 5.054977 4.635083 2.665976 3.396773 39 H 6.161488 5.870955 4.619351 2.666936 3.396727 40 H 3.759441 4.024563 2.675092 4.582495 2.143207 41 H 4.846203 7.097507 6.259217 9.785489 6.906876 42 H 7.577559 9.971926 9.574770 13.911873 10.578435 43 H 6.472366 8.689701 8.601730 13.557987 9.808687 44 H 3.062543 4.690419 4.620197 9.556085 5.762789 45 H 2.625467 3.929239 3.453725 7.866296 4.316310 46 H 2.744654 4.781001 4.143497 8.480482 5.019670 47 H 2.697936 4.520694 4.395576 9.384304 5.562381 48 H 3.426387 5.710074 5.375541 10.156514 6.477748 21 22 23 24 25 21 C 0.000000 22 C 1.381394 0.000000 23 C 2.404381 1.398179 0.000000 24 C 2.781573 2.420229 1.397176 0.000000 25 C 2.408306 2.782067 2.404768 1.382574 0.000000 26 C 7.999483 9.039936 8.996708 7.892994 6.683380 27 C 8.685508 9.598484 9.358422 8.138519 7.047849 28 C 10.062833 10.979661 10.720569 9.481369 8.411698 29 C 10.803068 11.817285 11.686257 10.506070 9.358435 30 C 10.266732 11.375909 11.406234 10.324028 9.093532 31 C 8.911771 10.041040 10.127858 9.096071 7.837408 32 H 8.867505 9.427575 9.173720 8.315656 7.683760 33 H 8.970237 10.020517 10.221459 9.403030 8.279529 34 H 5.128235 6.009218 5.838075 4.711047 3.528846 35 H 6.796188 8.059585 8.378534 7.516360 6.144796 36 H 2.915789 4.237510 5.262912 5.279204 4.284367 37 H 1.080834 2.127691 3.379564 3.862230 3.391965 38 H 2.141097 1.080149 2.150555 3.397899 3.862187 39 H 3.861765 3.398120 2.149692 1.080205 2.142029 40 H 3.385190 3.861819 3.385162 2.137922 1.079788 41 H 8.261385 9.061913 8.689246 7.413386 6.420836 42 H 11.877302 12.882363 12.724825 11.524735 10.397023 43 H 10.980173 12.139880 12.254929 11.222123 9.961337 44 H 6.706144 7.879747 8.226174 7.481092 6.235941 45 H 5.285298 6.339242 6.577096 5.828855 4.665370 46 H 6.373878 7.349620 7.219302 6.061729 4.839719 47 H 6.761156 7.905258 8.046497 7.076569 5.773597 48 H 7.785854 8.874351 8.857605 7.738613 6.467325 26 27 28 29 30 26 C 0.000000 27 C 1.390871 0.000000 28 C 2.398137 1.382338 0.000000 29 C 2.816763 2.424919 1.382128 0.000000 30 C 2.437442 2.783514 2.376898 1.387950 0.000000 31 C 1.389920 2.373347 2.711165 2.385702 1.380255 32 H 5.170172 5.162073 5.757668 6.327829 6.329511 33 H 3.369159 4.259898 4.688582 4.417444 3.553114 34 H 3.182128 3.589626 4.971121 5.853615 5.615015 35 H 2.711852 3.945828 4.884407 4.953635 4.037710 36 H 7.237835 8.255010 9.528351 9.941512 9.120487 37 H 8.298575 9.123436 10.483849 11.108825 10.449002 38 H 10.014726 10.620336 12.002622 12.808310 12.318751 39 H 8.118419 8.181239 9.474732 10.593387 10.551757 40 H 5.866812 6.110890 7.455005 8.455772 8.286802 41 H 2.141394 1.078146 2.141845 3.396349 3.861564 42 H 3.896084 3.395855 2.140025 1.079573 2.158555 43 H 3.400550 3.862809 3.371351 2.159407 1.079871 44 H 2.894168 4.188476 5.167297 5.230958 4.261841 45 H 3.445602 4.432030 5.669500 6.128590 5.458333 46 H 3.347231 3.604152 4.703123 5.463482 5.299059 47 H 3.991939 4.615741 5.523008 5.903043 5.430514 48 H 2.657219 3.047033 3.796187 4.199830 3.922936 31 32 33 34 35 31 C 0.000000 32 H 5.775610 0.000000 33 H 2.934100 4.149967 0.000000 34 H 4.417208 5.348104 5.222172 0.000000 35 H 2.800380 7.011508 4.411350 3.495178 0.000000 36 H 7.771027 9.319151 8.065738 5.246569 5.200598 37 H 9.074847 9.290062 9.026008 5.664979 6.815341 38 H 10.969032 10.225567 10.814270 7.033566 8.929933 39 H 9.397167 8.348741 9.786150 4.982774 8.047108 40 H 7.088576 7.189150 7.766973 2.725271 5.594022 41 H 3.358248 5.060995 4.949559 3.150754 4.424263 42 H 3.376666 7.018398 5.191340 6.902523 5.951622 43 H 2.129041 7.019452 3.799748 6.532889 4.526121 44 H 2.972229 5.149419 2.552508 3.533492 2.451012 45 H 4.137305 4.669602 3.713947 2.387338 3.241485 46 H 4.331148 7.432597 6.373289 2.575956 3.054418 47 H 4.484578 8.582156 6.692772 3.856028 2.512628 48 H 3.173698 7.612411 5.756281 3.673971 2.478098 36 37 38 39 40 36 H 0.000000 37 H 2.282397 0.000000 38 H 4.693799 2.452823 0.000000 39 H 6.291920 4.942393 4.288727 0.000000 40 H 4.754500 4.283359 4.941952 2.468668 0.000000 41 H 8.170621 8.811029 10.107433 7.352399 5.433363 42 H 10.996991 12.187116 13.878310 11.572734 9.474685 43 H 9.619861 11.077676 13.049217 11.503362 9.199841 44 H 5.555257 6.697290 8.677035 8.030094 5.831265 45 H 4.829091 5.451603 7.177180 6.367759 4.331692 46 H 5.796545 6.815333 8.373108 6.283751 3.958207 47 H 5.421291 6.955243 8.835077 7.485254 5.108805 48 H 6.713251 8.076880 9.865007 7.991915 5.620757 41 42 43 44 45 41 H 0.000000 42 H 4.276258 0.000000 43 H 4.940934 2.518392 0.000000 44 H 4.645702 6.240383 4.716469 0.000000 45 H 4.472251 7.185775 6.126720 1.768136 0.000000 46 H 3.377060 6.414048 6.159551 4.654845 4.332036 47 H 4.735848 6.805918 6.051397 4.773530 4.901154 48 H 3.340179 5.088661 4.671850 4.423784 4.773294 46 47 48 46 H 0.000000 47 H 1.770033 0.000000 48 H 1.768268 1.767366 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2379600 0.0705743 0.0658065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1940735162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1542501962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-10533.chk" B after Tr= 0.005206 0.001005 -0.002187 Rot= 1.000000 -0.000086 0.000098 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3463 3292. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2789 847. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55505042 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 0.000132003 -0.000212370 0.000057939 2 9 0.000434750 0.000287148 0.000195805 3 9 -0.000061931 0.000042174 0.000035779 4 8 0.000143357 0.000321156 -0.000530598 5 7 -0.000766627 -0.000562952 -0.000180150 6 7 -0.000123415 0.000824821 -0.000393983 7 7 0.000043528 -0.000484275 0.000295070 8 7 -0.000224195 -0.000316998 0.000281408 9 7 0.000134798 -0.000075518 -0.000070431 10 6 0.001302488 0.000152301 0.000126715 11 6 -0.000379590 -0.000104771 -0.000024513 12 6 -0.000074682 0.000159537 -0.000149279 13 6 0.000499118 -0.000336095 0.000119238 14 6 -0.000227120 -0.000003232 0.000065806 15 6 -0.000061489 -0.000026901 -0.000065983 16 6 -0.000132424 0.000254576 -0.000027048 17 6 0.000066855 0.000080721 0.000189046 18 6 -0.000196541 0.000060975 0.000110097 19 6 -0.000341425 0.000171360 0.000111576 20 6 -0.000104952 0.000069835 -0.000044886 21 6 -0.000039809 -0.000033647 0.000225993 22 6 -0.000252676 0.000123387 0.000100619 23 6 0.000253505 -0.000119707 -0.000155749 24 6 -0.000009560 0.000046080 -0.000203180 25 6 0.000258797 -0.000088454 -0.000054916 26 6 -0.000016171 0.000281561 0.000061966 27 6 0.000135115 0.000096021 0.000032610 28 6 0.000153700 -0.000121672 -0.000216469 29 6 -0.000080357 0.000108200 0.000067420 30 6 0.000025918 0.000022145 -0.000059296 31 6 -0.000105810 -0.000002869 0.000097525 32 1 0.000118129 0.000032911 0.000018442 33 1 -0.000222374 -0.000172909 -0.000077473 34 1 -0.000049926 -0.000136067 0.000128345 35 1 0.000016831 -0.000301908 0.000057041 36 1 -0.000041676 0.000006304 0.000031970 37 1 0.000024710 -0.000061373 0.000055413 38 1 -0.000070004 0.000023622 0.000020254 39 1 0.000030140 -0.000008919 -0.000079805 40 1 0.000056526 -0.000049847 -0.000005519 41 1 -0.000068435 0.000015659 -0.000004789 42 1 0.000009928 0.000000352 -0.000030067 43 1 -0.000000060 -0.000006528 0.000000786 44 1 -0.000160754 -0.000085476 -0.000122783 45 1 -0.000098839 0.000056646 0.000023109 46 1 0.000043806 0.000036907 0.000034355 47 1 0.000059612 0.000067112 0.000004800 48 1 -0.000032768 -0.000029021 -0.000052212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302488 RMS 0.000218323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902188 RMS 0.000228319 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= 1.88D-05 DEPred=-2.22D-05 R=-8.48D-01 Trust test=-8.48D-01 RLast= 5.77D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00240 0.00375 0.00450 0.00785 0.01013 Eigenvalues --- 0.01156 0.01250 0.01392 0.01567 0.01724 Eigenvalues --- 0.01735 0.01760 0.01829 0.01846 0.02002 Eigenvalues --- 0.02111 0.02124 0.02131 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 --- 0.02302 0.02316 0.02318 0.02395 0.02488 Eigenvalues --- 0.02542 0.02581 0.03434 0.04459 0.04905 Eigenvalues --- 0.05068 0.05430 0.05524 0.05633 0.05692 Eigenvalues --- 0.05949 0.07099 0.08073 0.09640 0.12790 Eigenvalues --- 0.15656 0.15804 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16024 0.16080 0.17144 Eigenvalues --- 0.18801 0.19371 0.21306 0.21983 0.22345 Eigenvalues --- 0.22416 0.22806 0.23107 0.23503 0.23541 Eigenvalues --- 0.23761 0.24187 0.24579 0.24939 0.24975 Eigenvalues --- 0.24997 0.24999 0.25000 0.25122 0.26061 Eigenvalues --- 0.26543 0.27984 0.29510 0.29945 0.30826 Eigenvalues --- 0.31070 0.33461 0.34270 0.34832 0.34950 Eigenvalues --- 0.34994 0.35055 0.35168 0.35335 0.35830 Eigenvalues --- 0.35949 0.35967 0.35995 0.36005 0.36038 Eigenvalues --- 0.36216 0.36243 0.36354 0.36473 0.36834 Eigenvalues --- 0.38375 0.39758 0.41215 0.42171 0.42911 Eigenvalues --- 0.43533 0.44019 0.44998 0.45930 0.46083 Eigenvalues --- 0.47264 0.47301 0.47456 0.47849 0.47931 Eigenvalues --- 0.48387 0.48872 0.48944 0.49974 0.52866 Eigenvalues --- 0.52976 0.53574 0.54510 0.56651 0.59750 Eigenvalues --- 0.63920 0.64809 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.72346958D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38043 0.08121 0.28672 0.00000 0.25165 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02183441 RMS(Int)= 0.00011903 Iteration 2 RMS(Cart)= 0.00021282 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27297 0.00009 0.00120 -0.00217 -0.00097 3.27200 R2 3.23644 -0.00005 -0.00043 0.00054 0.00011 3.23655 R3 2.56360 -0.00011 -0.00044 0.00050 0.00006 2.56367 R4 2.53815 -0.00008 0.00005 0.00019 0.00024 2.53839 R5 2.65353 -0.00011 -0.00004 0.00028 0.00024 2.65377 R6 1.83643 0.00018 -0.00024 0.00074 0.00050 1.83693 R7 2.54781 0.00050 0.00082 -0.00082 -0.00000 2.54781 R8 2.53863 -0.00033 -0.00053 0.00028 -0.00025 2.53839 R9 2.72418 -0.00020 0.00028 -0.00032 -0.00004 2.72413 R10 2.49208 0.00009 -0.00012 0.00035 0.00023 2.49231 R11 2.56259 0.00003 0.00047 -0.00083 -0.00036 2.56223 R12 2.48957 0.00056 0.00085 -0.00058 0.00027 2.48984 R13 2.45875 0.00015 -0.00019 0.00047 0.00028 2.45903 R14 2.60041 0.00015 0.00033 -0.00041 -0.00008 2.60033 R15 2.19041 0.00008 0.00025 -0.00035 -0.00010 2.19031 R16 2.03562 0.00012 0.00025 -0.00020 0.00005 2.03567 R17 2.03574 0.00016 0.00002 0.00010 0.00013 2.03586 R18 2.92477 -0.00045 -0.00009 -0.00048 -0.00057 2.92420 R19 2.05329 0.00011 -0.00028 0.00044 0.00016 2.05345 R20 2.05499 -0.00001 -0.00035 0.00051 0.00016 2.05515 R21 2.94750 0.00079 0.00138 -0.00134 0.00003 2.94753 R22 2.86598 0.00010 0.00091 -0.00127 -0.00036 2.86562 R23 2.88963 0.00001 -0.00008 0.00013 0.00005 2.88969 R24 2.83291 0.00061 0.00058 -0.00025 0.00033 2.83324 R25 2.05975 -0.00021 -0.00043 0.00051 0.00008 2.05983 R26 2.05652 0.00002 0.00001 0.00002 0.00003 2.05655 R27 2.05714 -0.00009 -0.00037 0.00049 0.00012 2.05726 R28 2.05683 0.00004 0.00021 -0.00029 -0.00008 2.05675 R29 2.58369 -0.00016 -0.00017 0.00020 0.00003 2.58372 R30 2.03350 0.00005 0.00020 -0.00026 -0.00006 2.03344 R31 2.77054 -0.00009 -0.00029 0.00037 0.00008 2.77061 R32 2.69781 -0.00015 -0.00067 0.00092 0.00025 2.69806 R33 2.64240 0.00018 0.00054 -0.00068 -0.00014 2.64226 R34 2.64119 0.00027 0.00086 -0.00112 -0.00027 2.64093 R35 2.61046 -0.00020 -0.00030 0.00032 0.00002 2.61048 R36 2.04248 -0.00002 -0.00012 0.00013 0.00001 2.04249 R37 2.64217 0.00027 0.00083 -0.00110 -0.00026 2.64191 R38 2.04118 0.00003 0.00005 -0.00006 -0.00001 2.04118 R39 2.64028 0.00016 0.00058 -0.00079 -0.00021 2.64007 R40 2.61269 -0.00020 -0.00045 0.00058 0.00013 2.61281 R41 2.04129 0.00006 0.00013 -0.00016 -0.00003 2.04126 R42 2.04050 0.00001 -0.00001 0.00001 -0.00000 2.04050 R43 2.62837 0.00010 0.00055 -0.00077 -0.00022 2.62814 R44 2.62657 -0.00014 -0.00020 0.00032 0.00012 2.62669 R45 2.61224 0.00017 0.00025 -0.00029 -0.00004 2.61220 R46 2.03740 -0.00006 -0.00004 -0.00001 -0.00005 2.03735 R47 2.61184 0.00011 0.00043 -0.00070 -0.00026 2.61158 R48 2.62285 -0.00001 -0.00033 0.00058 0.00025 2.62309 R49 2.04010 0.00003 0.00013 -0.00019 -0.00006 2.04004 R50 2.60830 0.00004 0.00027 -0.00040 -0.00013 2.60818 R51 2.04066 -0.00000 -0.00006 0.00009 0.00003 2.04069 A1 1.56125 0.00034 0.00035 -0.00003 0.00032 1.56157 A2 1.85754 0.00002 -0.00106 0.00114 0.00008 1.85761 A3 1.91685 -0.00037 -0.00138 0.00138 -0.00000 1.91685 A4 2.12468 0.00079 0.00041 0.00116 0.00157 2.12625 A5 2.23899 -0.00042 0.00096 -0.00253 -0.00158 2.23741 A6 1.78191 0.00078 0.00286 -0.00280 0.00006 1.78197 A7 1.78332 0.00061 0.00204 -0.00192 0.00012 1.78344 A8 1.95844 0.00018 -0.00067 0.00130 0.00063 1.95907 A9 2.01477 -0.00090 -0.00319 0.00306 -0.00013 2.01464 A10 2.11971 0.00047 0.00179 -0.00181 -0.00002 2.11969 A11 2.14868 0.00043 0.00140 -0.00125 0.00015 2.14883 A12 1.92789 -0.00011 -0.00033 0.00028 -0.00005 1.92783 A13 2.13875 -0.00017 -0.00120 0.00164 0.00044 2.13920 A14 2.21648 0.00028 0.00151 -0.00189 -0.00037 2.21610 A15 1.97290 -0.00050 -0.00155 0.00132 -0.00024 1.97266 A16 1.87971 0.00016 0.00167 -0.00391 -0.00225 1.87746 A17 1.88278 0.00027 -0.00033 0.00257 0.00224 1.88501 A18 1.93232 -0.00017 -0.00025 -0.00081 -0.00106 1.93126 A19 1.89479 0.00033 0.00132 -0.00054 0.00078 1.89557 A20 1.89963 -0.00007 -0.00087 0.00151 0.00065 1.90027 A21 1.91379 0.00055 0.00063 -0.00011 0.00052 1.91431 A22 1.92753 -0.00008 0.00017 0.00097 0.00114 1.92867 A23 1.86588 -0.00010 0.00053 -0.00046 0.00006 1.86594 A24 1.90142 -0.00016 -0.00003 -0.00022 -0.00025 1.90116 A25 1.94175 -0.00081 -0.00186 0.00019 -0.00167 1.94008 A26 1.91352 0.00061 0.00056 -0.00035 0.00021 1.91373 A27 1.94178 -0.00033 -0.00079 0.00125 0.00047 1.94225 A28 1.91634 0.00055 0.00055 0.00113 0.00168 1.91802 A29 1.87913 0.00001 0.00080 -0.00170 -0.00090 1.87823 A30 1.91509 -0.00000 0.00110 -0.00173 -0.00062 1.91447 A31 1.91290 0.00009 -0.00090 0.00072 -0.00018 1.91272 A32 1.89779 -0.00032 -0.00079 0.00033 -0.00047 1.89733 A33 1.91747 -0.00009 0.00019 -0.00033 -0.00014 1.91734 A34 1.92771 -0.00004 -0.00079 0.00101 0.00022 1.92792 A35 1.92812 0.00009 0.00031 -0.00023 0.00008 1.92820 A36 1.89896 0.00005 0.00023 -0.00041 -0.00018 1.89879 A37 1.89639 0.00001 0.00040 -0.00055 -0.00015 1.89624 A38 1.89455 -0.00002 -0.00034 0.00050 0.00016 1.89471 A39 1.98604 -0.00042 -0.00016 -0.00025 -0.00041 1.98563 A40 2.14916 -0.00029 -0.00144 0.00254 0.00110 2.15026 A41 2.14795 0.00071 0.00157 -0.00229 -0.00072 2.14724 A42 1.92959 -0.00021 -0.00068 0.00072 0.00005 1.92964 A43 2.10740 0.00008 0.00074 -0.00131 -0.00057 2.10684 A44 2.24602 0.00012 -0.00010 0.00061 0.00051 2.24653 A45 1.98940 0.00011 0.00115 -0.00173 -0.00058 1.98882 A46 2.08599 -0.00015 -0.00030 0.00031 0.00001 2.08600 A47 2.20775 0.00003 -0.00086 0.00144 0.00058 2.20833 A48 2.11550 -0.00002 -0.00054 0.00077 0.00023 2.11572 A49 2.09184 -0.00009 -0.00029 0.00041 0.00012 2.09195 A50 2.07585 0.00010 0.00084 -0.00118 -0.00034 2.07551 A51 2.10828 -0.00006 -0.00048 0.00068 0.00020 2.10848 A52 2.09672 0.00011 0.00039 -0.00028 0.00010 2.09682 A53 2.07806 -0.00005 0.00010 -0.00039 -0.00029 2.07777 A54 2.09035 -0.00006 -0.00056 0.00076 0.00020 2.09055 A55 2.10107 -0.00004 -0.00047 0.00054 0.00007 2.10114 A56 2.09173 0.00010 0.00103 -0.00130 -0.00027 2.09146 A57 2.09399 -0.00014 -0.00060 0.00080 0.00020 2.09419 A58 2.09569 0.00001 -0.00059 0.00081 0.00021 2.09590 A59 2.09351 0.00013 0.00120 -0.00161 -0.00041 2.09310 A60 2.09069 -0.00008 -0.00082 0.00109 0.00027 2.09096 A61 2.09172 0.00010 0.00101 -0.00127 -0.00026 2.09145 A62 2.10077 -0.00002 -0.00020 0.00019 -0.00001 2.10076 A63 2.10765 -0.00003 -0.00017 0.00027 0.00009 2.10775 A64 2.08097 0.00009 0.00044 -0.00036 0.00008 2.08105 A65 2.09454 -0.00006 -0.00027 0.00009 -0.00018 2.09436 A66 2.10223 0.00040 0.00112 -0.00121 -0.00009 2.10214 A67 2.13569 -0.00040 -0.00043 0.00018 -0.00025 2.13544 A68 2.04525 0.00000 -0.00069 0.00105 0.00035 2.04561 A69 2.08931 -0.00002 0.00038 -0.00065 -0.00027 2.08904 A70 2.09020 -0.00002 0.00003 -0.00002 0.00001 2.09021 A71 2.10367 0.00004 -0.00041 0.00067 0.00025 2.10393 A72 2.06897 0.00005 0.00009 -0.00020 -0.00011 2.06886 A73 2.07432 0.00001 0.00015 -0.00025 -0.00010 2.07422 A74 2.13989 -0.00007 -0.00024 0.00045 0.00021 2.14010 A75 2.06296 0.00002 0.00005 -0.00013 -0.00009 2.06288 A76 2.09898 -0.00002 -0.00003 0.00020 0.00017 2.09915 A77 2.12122 -0.00000 -0.00002 -0.00007 -0.00008 2.12114 A78 2.07770 -0.00001 -0.00012 0.00019 0.00008 2.07778 A79 2.12225 0.00001 -0.00003 -0.00005 -0.00008 2.12216 A80 2.08323 0.00001 0.00015 -0.00014 0.00000 2.08324 A81 2.07474 -0.00021 -0.00045 0.00040 -0.00005 2.07470 A82 2.05704 0.00013 -0.00023 0.00055 0.00033 2.05737 A83 2.15124 0.00007 0.00061 -0.00091 -0.00030 2.15095 A84 3.13699 0.00033 0.00281 -0.00117 0.00164 3.13863 A85 3.14211 0.00001 0.00003 0.00191 0.00194 3.14405 D1 -0.00133 0.00009 0.00160 0.00084 0.00244 0.00111 D2 3.13156 0.00004 0.00044 -0.00035 0.00009 3.13164 D3 0.00713 -0.00007 -0.00120 -0.00099 -0.00219 0.00494 D4 -3.11609 -0.00002 0.00067 -0.00265 -0.00198 -3.11808 D5 1.22409 0.00031 -0.00880 0.01937 0.01057 1.23466 D6 -0.87140 0.00021 -0.00928 0.01911 0.00983 -0.86157 D7 -2.95212 -0.00042 -0.01036 0.01926 0.00890 -2.94322 D8 0.00682 0.00001 -0.00020 0.00046 0.00027 0.00708 D9 3.07605 -0.00004 -0.00037 0.00042 0.00005 3.07610 D10 -0.00862 0.00000 0.00016 -0.00039 -0.00023 -0.00885 D11 -3.13853 -0.00006 0.00146 -0.00329 -0.00184 -3.14037 D12 -3.07181 -0.00001 0.00039 -0.00056 -0.00017 -3.07197 D13 0.08147 -0.00007 0.00169 -0.00346 -0.00177 0.07970 D14 -1.36662 -0.00031 -0.01016 0.01465 0.00449 -1.36213 D15 2.77631 0.00012 -0.01001 0.01759 0.00758 2.78389 D16 0.72853 -0.00002 -0.00970 0.01653 0.00683 0.73536 D17 1.68822 -0.00035 -0.01048 0.01482 0.00434 1.69256 D18 -0.45203 0.00008 -0.01033 0.01776 0.00743 -0.44461 D19 -2.49981 -0.00006 -0.01002 0.01670 0.00668 -2.49313 D20 -0.00308 -0.00000 0.00020 -0.00042 -0.00023 -0.00331 D21 3.13082 -0.00001 -0.00018 -0.00003 -0.00022 3.13061 D22 -0.00183 0.00000 -0.00012 0.00021 0.00010 -0.00174 D23 -3.13560 0.00001 0.00027 -0.00018 0.00009 -3.13551 D24 0.00616 0.00000 -0.00002 0.00010 0.00008 0.00624 D25 3.13542 0.00006 -0.00142 0.00320 0.00178 3.13720 D26 -0.00489 -0.00008 -0.00154 -0.00044 -0.00198 -0.00687 D27 -3.13778 -0.00003 -0.00036 0.00072 0.00036 -3.13742 D28 0.01067 0.00003 0.00059 -0.00036 0.00023 0.01090 D29 -3.14062 0.00002 -0.00019 0.00131 0.00112 -3.13949 D30 1.23325 0.00012 0.00577 0.01135 0.01712 1.25036 D31 -2.93859 0.00026 0.00635 0.01233 0.01868 -2.91991 D32 -0.82711 0.00040 0.00585 0.01188 0.01773 -0.80938 D33 -2.93927 -0.00014 0.00665 0.00663 0.01329 -2.92599 D34 -0.82793 -0.00001 0.00724 0.00761 0.01485 -0.81307 D35 1.28355 0.00013 0.00674 0.00716 0.01390 1.29745 D36 -0.85501 -0.00012 0.00626 0.00766 0.01393 -0.84108 D37 1.25634 0.00001 0.00685 0.00865 0.01549 1.27183 D38 -2.91537 0.00015 0.00635 0.00819 0.01454 -2.90083 D39 -0.98597 0.00017 -0.00375 0.01382 0.01006 -0.97590 D40 1.13749 0.00032 -0.00250 0.01324 0.01073 1.14822 D41 -3.08229 0.00024 -0.00269 0.01327 0.01058 -3.07171 D42 -3.08888 -0.00035 -0.00463 0.01350 0.00888 -3.08001 D43 -0.96542 -0.00020 -0.00337 0.01292 0.00954 -0.95588 D44 1.09798 -0.00028 -0.00356 0.01295 0.00939 1.10737 D45 1.06563 0.00037 -0.00267 0.01362 0.01096 1.07659 D46 -3.09409 0.00052 -0.00142 0.01304 0.01162 -3.08247 D47 -1.03069 0.00044 -0.00160 0.01307 0.01147 -1.01922 D48 0.07243 0.00029 0.00910 0.00334 0.01244 0.08487 D49 -3.07656 0.00045 0.00888 0.00664 0.01552 -3.06104 D50 2.16149 0.00043 0.00913 0.00303 0.01216 2.17365 D51 -0.98750 0.00059 0.00892 0.00632 0.01524 -0.97225 D52 -2.01733 0.00010 0.00827 0.00264 0.01091 -2.00641 D53 1.11687 0.00027 0.00806 0.00594 0.01399 1.13086 D54 1.01604 0.00020 0.00254 -0.00319 -0.00065 1.01539 D55 3.11096 0.00018 0.00245 -0.00327 -0.00081 3.11014 D56 -1.07595 0.00019 0.00172 -0.00215 -0.00042 -1.07637 D57 -1.10815 -0.00027 0.00162 -0.00427 -0.00265 -1.11079 D58 0.98677 -0.00029 0.00153 -0.00435 -0.00282 0.98396 D59 3.08305 -0.00028 0.00080 -0.00323 -0.00243 3.08062 D60 3.09226 0.00007 0.00247 -0.00406 -0.00159 3.09067 D61 -1.09601 0.00005 0.00238 -0.00414 -0.00176 -1.09776 D62 1.00027 0.00006 0.00165 -0.00302 -0.00137 0.99890 D63 2.30857 0.00006 0.00568 -0.01127 -0.00559 2.30298 D64 -0.84253 0.00001 0.00440 -0.01255 -0.00815 -0.85068 D65 -1.83527 0.00001 0.00579 -0.01010 -0.00431 -1.83958 D66 1.29682 -0.00005 0.00451 -0.01138 -0.00688 1.28994 D67 0.25676 -0.00007 0.00487 -0.01005 -0.00518 0.25157 D68 -2.89434 -0.00013 0.00359 -0.01133 -0.00775 -2.90209 D69 -0.01147 0.00004 0.00062 0.00098 0.00160 -0.00987 D70 3.14061 0.00005 0.00146 -0.00082 0.00064 3.14125 D71 3.10989 -0.00001 -0.00143 0.00279 0.00136 3.11126 D72 -0.02120 -0.00001 -0.00058 0.00098 0.00040 -0.02080 D73 2.90584 0.00006 -0.00750 0.01614 0.00864 2.91448 D74 -0.23511 0.00006 -0.00793 0.01687 0.00894 -0.22618 D75 -0.24677 0.00005 -0.00838 0.01802 0.00964 -0.23713 D76 2.89546 0.00005 -0.00881 0.01875 0.00994 2.90540 D77 3.13409 0.00001 -0.00102 0.00199 0.00097 3.13506 D78 -0.02465 0.00002 -0.00082 0.00213 0.00131 -0.02334 D79 -0.00813 0.00001 -0.00059 0.00126 0.00067 -0.00746 D80 3.11631 0.00002 -0.00040 0.00141 0.00101 3.11732 D81 -3.13713 -0.00001 0.00075 -0.00162 -0.00087 -3.13800 D82 -0.00273 -0.00001 0.00056 -0.00128 -0.00072 -0.00345 D83 0.00508 -0.00001 0.00033 -0.00090 -0.00057 0.00451 D84 3.13948 -0.00001 0.00014 -0.00056 -0.00042 3.13906 D85 0.00561 0.00000 0.00043 -0.00069 -0.00027 0.00534 D86 3.13840 0.00001 0.00043 -0.00056 -0.00013 3.13827 D87 -3.11902 -0.00001 0.00023 -0.00084 -0.00061 -3.11963 D88 0.01377 -0.00001 0.00023 -0.00071 -0.00047 0.01330 D89 3.13867 0.00000 0.00018 -0.00042 -0.00025 3.13842 D90 0.00004 -0.00001 -0.00000 -0.00023 -0.00023 -0.00019 D91 0.00583 -0.00000 0.00018 -0.00057 -0.00039 0.00544 D92 -3.13280 -0.00001 0.00001 -0.00038 -0.00037 -3.13317 D93 3.14151 -0.00000 -0.00043 0.00078 0.00034 -3.14133 D94 0.00257 -0.00000 -0.00001 0.00015 0.00014 0.00271 D95 -0.00304 0.00000 -0.00026 0.00058 0.00033 -0.00272 D96 3.14120 0.00001 0.00017 -0.00004 0.00013 3.14132 D97 0.00044 0.00001 0.00009 -0.00001 0.00008 0.00052 D98 -3.13391 0.00001 0.00028 -0.00035 -0.00007 -3.13398 D99 3.13937 0.00000 -0.00033 0.00061 0.00028 3.13965 D100 0.00502 0.00000 -0.00015 0.00028 0.00013 0.00515 D101 3.13315 0.00001 -0.00063 0.00174 0.00111 3.13426 D102 -0.01262 0.00009 0.00108 0.00021 0.00129 -0.01133 D103 -0.00142 -0.00014 -0.00043 -0.00139 -0.00181 -0.00323 D104 3.13600 -0.00006 0.00128 -0.00292 -0.00164 3.13436 D105 0.02834 0.00024 0.00334 -0.00380 -0.00046 0.02788 D106 -3.13272 -0.00006 -0.00010 -0.00110 -0.00121 -3.13392 D107 -3.12042 0.00040 0.00314 -0.00062 0.00252 -3.11790 D108 0.00171 0.00011 -0.00030 0.00208 0.00178 0.00349 D109 -3.14147 0.00005 0.00003 0.00061 0.00064 -3.14083 D110 -0.00204 0.00008 0.00082 -0.00005 0.00077 -0.00128 D111 0.00433 -0.00003 -0.00170 0.00216 0.00046 0.00479 D112 -3.13943 0.00000 -0.00091 0.00150 0.00059 -3.13884 D113 -3.13858 0.00005 0.00035 0.00023 0.00057 -3.13801 D114 -0.00241 -0.00001 0.00068 -0.00095 -0.00027 -0.00268 D115 0.00519 0.00002 -0.00045 0.00089 0.00044 0.00563 D116 3.14136 -0.00004 -0.00011 -0.00029 -0.00040 3.14096 D117 -0.00478 -0.00006 -0.00028 -0.00024 -0.00053 -0.00530 D118 3.13350 -0.00012 -0.00029 -0.00080 -0.00109 3.13241 D119 -3.14088 -0.00000 -0.00063 0.00095 0.00032 -3.14055 D120 -0.00260 -0.00006 -0.00063 0.00039 -0.00024 -0.00284 D121 3.12376 -0.00030 -0.00275 0.00140 -0.00135 3.12241 D122 0.00145 -0.00000 0.00067 -0.00127 -0.00061 0.00084 D123 -0.01459 -0.00024 -0.00274 0.00194 -0.00080 -0.01539 D124 -3.13691 0.00005 0.00067 -0.00073 -0.00006 -3.13696 Item Value Threshold Converged? Maximum Force 0.000902 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.128298 0.000006 NO RMS Displacement 0.021831 0.000004 NO Predicted change in Energy=-3.125792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902743 8.092346 6.699475 2 9 0 -1.700018 11.032941 3.036329 3 9 0 2.319884 9.179253 -0.075033 4 8 0 1.182916 8.319623 4.486705 5 7 0 1.075723 11.290244 4.982278 6 7 0 2.359297 11.084328 5.339768 7 7 0 2.147810 13.030234 4.207367 8 7 0 -0.476876 7.325987 6.511668 9 7 0 3.566141 4.002659 12.035375 10 6 0 2.956738 12.155099 4.854024 11 6 0 0.970937 12.446091 4.305983 12 6 0 0.048263 10.312908 5.241514 13 6 0 0.066669 9.134764 4.238444 14 6 0 -1.252429 8.317071 4.394093 15 6 0 -1.252932 7.086380 3.486504 16 6 0 -1.423803 7.892078 5.821633 17 6 0 -2.171098 7.365357 8.066790 18 6 0 -0.875591 7.024171 7.793623 19 6 0 2.815443 4.516297 11.317010 20 6 0 0.070226 6.382930 8.712222 21 6 0 -0.192128 6.302907 10.083281 22 6 0 0.701519 5.689970 10.940010 23 6 0 1.886862 5.147362 10.434985 24 6 0 2.162673 5.226716 9.067717 25 6 0 1.259457 5.839412 8.218892 26 6 0 0.192628 9.632615 2.811626 27 6 0 1.222022 9.177394 1.994732 28 6 0 1.317072 9.634909 0.693792 29 6 0 0.421276 10.538637 0.154609 30 6 0 -0.607212 11.003966 0.962352 31 6 0 -0.699323 10.545378 2.260862 32 1 0 4.015190 12.312795 4.977464 33 1 0 0.032203 12.811351 3.923874 34 1 0 1.007510 7.861201 5.325741 35 1 0 -2.080418 8.971872 4.122433 36 1 0 -2.729381 7.215890 8.974459 37 1 0 -1.095135 6.736491 10.489236 38 1 0 0.493437 5.634685 11.998480 39 1 0 3.079100 4.807181 8.679181 40 1 0 1.466163 5.896267 7.160601 41 1 0 1.941227 8.473776 2.382038 42 1 0 0.531740 10.871131 -0.866495 43 1 0 -1.332602 11.717168 0.599994 44 1 0 -0.908594 10.827008 5.211389 45 1 0 0.204451 9.918551 6.242926 46 1 0 -0.397888 6.454807 3.719670 47 1 0 -2.164717 6.508853 3.628917 48 1 0 -1.191048 7.383961 2.441419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848947 0.000000 3 F 8.622712 5.410763 0.000000 4 O 4.651947 4.216277 4.779238 0.000000 5 N 5.385491 3.399656 5.619664 3.013581 0.000000 6 N 6.204017 4.667602 5.740290 3.123329 1.348244 7 N 7.490089 4.490689 5.761824 4.816524 2.185732 8 N 2.550962 5.226430 7.391962 2.800482 4.523819 9 N 9.329728 12.575378 13.229221 9.016561 10.443048 10 C 7.365132 5.123342 5.792827 4.241726 2.074280 11 C 6.299944 3.277654 5.628960 4.135859 1.343256 12 C 3.970514 2.904785 5.891614 2.414614 1.441549 13 C 3.995086 2.858206 4.866729 1.404313 2.493506 14 C 2.844085 3.069171 5.786007 2.437107 3.821781 15 C 3.749270 3.997235 5.461655 2.907687 5.033135 16 C 1.731467 4.207046 7.102301 2.959698 4.301125 17 C 1.712707 6.243286 9.473564 4.997704 5.954897 18 C 2.539193 6.275489 8.761917 4.105040 5.469065 19 C 8.173579 11.464105 12.319390 7.986457 9.436196 20 C 3.976405 7.547989 9.491904 4.779525 6.245417 21 C 4.690380 8.620121 10.852415 6.105698 7.245772 22 C 6.061703 9.837830 11.667278 6.985125 8.185210 23 C 6.750354 10.111669 11.265174 6.777966 8.253784 24 C 6.283218 9.220101 9.961784 5.613526 7.391795 25 C 4.970739 7.911397 9.003791 4.481800 6.342003 26 C 5.202799 2.365062 3.614354 2.347447 2.870422 27 C 6.350246 3.614734 2.342911 2.635760 3.662100 28 C 7.500305 4.067531 1.343260 4.016735 4.603205 29 C 7.737487 3.612276 2.346353 4.926578 4.929463 30 C 6.830928 2.344451 3.601893 4.778213 4.367383 31 C 5.529350 1.356635 4.054419 3.667585 3.333424 32 H 8.284643 6.170060 6.182303 4.920167 3.112250 33 H 6.211834 2.636488 5.866590 4.670818 2.126716 34 H 4.150982 4.757316 5.712088 0.972060 3.446876 35 H 2.844456 2.360579 6.084767 3.347756 4.009415 36 H 2.444132 7.133782 10.547189 6.055100 6.856871 37 H 4.412264 8.623873 11.368079 6.612579 7.468325 38 H 6.756744 10.689835 12.714936 8.006937 9.030587 39 H 7.105912 9.666532 9.814667 5.788750 7.727271 40 H 4.911490 7.308881 7.991323 3.619752 5.830311 41 H 6.499984 4.498454 2.584237 2.242414 3.929737 42 H 8.761348 4.498774 2.585792 5.965817 5.888949 43 H 7.266936 2.557126 4.498592 5.742618 5.018636 44 H 3.697216 2.323714 6.409713 3.344631 2.050510 45 H 3.632921 3.892446 6.703598 2.568711 2.056670 46 H 4.223159 4.808515 5.404504 2.562191 5.210294 47 H 3.532769 4.586336 6.400151 3.901453 5.932431 48 H 4.643571 3.732027 4.677847 3.270224 5.182014 6 7 8 9 10 6 N 0.000000 7 N 2.261329 0.000000 8 N 4.852047 6.688589 0.000000 9 N 9.820268 12.032726 7.609325 0.000000 10 C 1.318875 1.355873 6.152870 10.881427 0.000000 11 C 2.202420 1.317565 5.759920 11.737552 2.080488 12 C 2.438364 3.586282 3.287972 9.917220 3.464540 13 C 3.204662 4.416651 2.955446 9.968798 4.225383 14 C 4.647212 5.814671 2.463302 10.011092 5.714812 15 C 5.697927 6.885789 3.132299 10.286690 6.729290 16 C 4.973379 6.462424 1.301260 8.867791 6.188598 17 C 6.464663 8.101786 2.300074 7.744244 7.717395 18 C 5.742019 7.620695 1.376036 6.844777 7.046588 19 C 8.892385 11.112150 6.467227 1.159061 10.007069 20 C 6.222254 8.294380 2.455833 5.378704 7.519014 21 C 7.202269 9.233559 3.726149 4.819377 8.456278 22 C 7.950474 10.064776 4.865735 3.500415 9.160957 23 C 7.837857 10.049428 5.072088 2.586807 9.022202 24 C 6.946069 9.193374 4.231730 3.503575 8.147897 25 C 6.083433 8.281874 2.852958 4.822862 7.354659 26 C 3.632276 4.161088 4.411245 11.320536 4.263170 27 C 4.014855 4.538416 5.168818 11.536346 4.477892 28 C 4.977162 4.956165 6.511303 12.861262 5.132971 29 C 5.562335 5.061010 7.179136 13.919834 5.579069 30 C 5.288516 4.714449 6.658787 13.749437 5.401107 31 C 4.373246 4.250830 5.336976 12.511693 4.762611 32 H 2.093412 2.143567 6.884816 10.912108 1.077231 33 H 3.225326 2.145710 6.086465 12.485120 3.138272 34 H 3.495150 5.410171 1.973899 8.151940 4.739152 35 H 5.065120 5.861350 3.314926 10.917480 6.003424 36 H 7.353260 8.962073 3.339347 7.702446 8.585203 37 H 7.573230 9.465188 4.068267 5.620665 8.805373 38 H 8.804459 10.868880 5.822981 3.479423 9.981328 39 H 7.146494 9.406542 4.866976 3.485471 8.284847 40 H 5.570377 7.751112 2.498122 5.635520 6.834844 41 H 3.967106 4.912821 4.921228 10.761884 4.549078 42 H 6.473261 5.746084 8.247585 14.927885 6.344566 43 H 6.041197 5.181751 7.413679 14.638282 6.056978 44 H 3.280519 3.899214 3.759556 10.637753 4.102721 45 H 2.611148 4.195559 2.694034 8.935950 3.808711 46 H 5.626655 7.067862 2.925824 9.532969 6.710708 47 H 6.657979 7.839701 3.439007 10.478181 7.720769 48 H 5.890509 6.793155 4.132836 11.229784 6.766724 11 12 13 14 15 11 C 0.000000 12 C 2.505397 0.000000 13 C 3.433242 1.547421 0.000000 14 C 4.690408 2.528495 1.559765 0.000000 15 C 5.860345 3.896621 2.550027 1.529157 0.000000 16 C 5.363861 2.892047 2.504448 1.499286 2.476121 17 C 7.059030 4.647128 4.774372 3.903641 4.679730 18 C 6.706006 4.264101 4.240489 3.656556 4.324064 19 C 10.744223 8.841359 8.887749 8.883706 9.190964 20 C 7.549049 5.243189 5.252361 4.912897 5.436333 21 C 8.512849 6.291312 6.499885 6.127638 6.727302 22 C 9.472490 7.366896 7.561787 7.319057 7.831002 23 C 9.574708 7.552182 7.590098 7.509632 7.867623 24 C 8.730047 6.706706 6.556519 6.561705 6.802547 25 C 7.683900 5.508534 5.303400 5.203600 5.501139 26 C 3.279408 2.527449 1.516421 2.514567 3.004732 27 C 4.011148 3.634378 2.524065 3.552464 3.566949 28 C 4.590259 4.769837 3.791862 4.693748 4.571560 29 C 4.601566 5.105555 4.332934 5.070490 5.081591 30 C 3.968646 4.383884 3.831555 4.405969 4.704868 31 C 3.253459 3.081755 2.547039 3.134000 3.711246 32 H 3.120277 4.450368 5.122192 6.637314 7.569114 33 H 1.077332 2.824650 3.690181 4.697865 5.883720 34 H 4.697069 2.634031 1.920770 2.486586 3.015417 35 H 4.627597 2.753544 2.156380 1.090013 2.155045 36 H 7.927296 5.589428 5.824930 4.936976 5.684569 37 H 8.666072 6.452651 6.795138 6.298709 7.013243 38 H 10.285804 8.230464 8.523546 8.250451 8.809708 39 H 9.051086 7.163558 6.893682 7.031603 7.136185 40 H 7.162003 5.019966 4.580988 4.572155 4.723223 41 H 4.519105 3.891314 2.719764 3.777878 3.653404 42 H 5.424751 6.152491 5.412178 6.113941 6.038046 43 H 4.424023 5.042068 4.676013 5.095320 5.457334 44 H 2.640800 1.086637 2.182074 2.661950 4.133533 45 H 3.275318 1.087538 2.156676 2.847002 4.212246 46 H 6.173567 4.171332 2.768955 2.157108 1.088279 47 H 6.748447 4.687066 3.499430 2.165044 1.088655 48 H 5.811707 4.237353 2.806504 2.165041 1.088387 16 17 18 19 20 16 C 0.000000 17 C 2.424173 0.000000 18 C 2.223183 1.367248 0.000000 19 C 7.717918 6.598989 5.685720 0.000000 20 C 3.586803 2.530865 1.466146 4.219650 0.000000 21 C 4.712126 3.018503 2.495972 3.709386 1.398226 22 C 5.963560 4.394797 3.763923 2.447103 2.416974 23 C 6.306900 5.195660 4.257975 1.427751 2.791900 24 C 5.523044 4.935302 3.753026 2.447472 2.416927 25 C 4.142484 3.757705 2.478495 3.710803 1.397518 26 C 3.834379 6.192286 5.724104 10.266324 6.737393 27 C 4.826759 7.187950 6.531729 10.543703 7.366162 28 C 6.069976 8.466363 7.875997 11.886886 8.742152 29 C 6.521023 8.910258 8.508106 12.907354 9.519762 30 C 5.827803 8.133773 7.910567 12.689498 9.048392 31 C 4.499329 6.781405 6.560595 11.433162 7.716102 32 H 7.059603 8.502425 7.734341 10.120010 8.042043 33 H 5.469981 7.188681 7.020719 11.454815 8.015879 34 H 2.481561 4.226436 3.215141 7.095935 3.812091 35 H 2.117635 4.259937 4.326983 9.776683 5.691578 36 H 3.478804 1.076050 2.206280 6.597001 2.932643 37 H 4.819743 2.724227 2.719796 4.572427 2.154263 38 H 6.850188 5.055013 4.635270 2.665878 3.396832 39 H 6.161031 5.872296 4.619398 2.666884 3.396674 40 H 3.758723 4.026049 2.675200 4.582642 2.143131 41 H 4.846917 7.103253 6.270651 9.811198 6.924125 42 H 7.578256 9.969923 9.580048 13.929716 10.588143 43 H 6.473419 8.682994 8.601243 13.561462 9.809703 44 H 3.041653 4.661573 4.596803 9.537931 5.741407 45 H 2.633494 3.935544 3.456673 7.857986 4.314633 46 H 2.745268 4.782345 4.141191 8.473658 5.014965 47 H 2.696343 4.519774 4.390008 9.374382 5.554351 48 H 3.426106 5.710135 5.373551 10.151432 6.474245 21 22 23 24 25 21 C 0.000000 22 C 1.381405 0.000000 23 C 2.404408 1.398039 0.000000 24 C 2.781122 2.419723 1.397065 0.000000 25 C 2.407876 2.781746 2.404919 1.382642 0.000000 26 C 8.006994 9.048428 9.005750 7.901373 6.690668 27 C 8.699834 9.615147 9.376622 8.155967 7.062839 28 C 10.076826 10.996656 10.740279 9.501043 8.428301 29 C 10.811854 11.828481 11.700423 10.521048 9.371122 30 C 10.269547 11.380026 11.412756 10.331787 9.100245 31 C 8.913251 10.043154 10.131298 9.100135 7.840986 32 H 8.938101 9.507585 9.255147 8.388951 7.746329 33 H 8.963730 10.019392 10.225999 9.408757 8.280173 34 H 5.147970 6.027262 5.851714 4.719883 3.538564 35 H 6.798582 8.061601 8.379409 7.515706 6.143944 36 H 2.915593 4.238266 5.265135 5.281828 4.286771 37 H 1.080841 2.127526 3.379435 3.861793 3.391654 38 H 2.141146 1.080145 2.150264 3.397375 3.861863 39 H 3.861298 3.397581 2.149419 1.080189 2.142071 40 H 3.384870 3.861499 3.385179 2.137876 1.079787 41 H 8.280882 9.084345 8.713090 7.435774 6.439996 42 H 11.886557 12.894449 12.740539 11.541574 10.411150 43 H 10.979419 12.140045 12.257828 11.226987 9.965661 44 H 6.687014 7.861216 8.207248 7.461046 6.214631 45 H 5.289469 6.339603 6.570244 5.816131 4.653693 46 H 6.368748 7.343499 7.212832 6.055269 4.834098 47 H 6.752209 7.895439 8.036884 7.067582 5.765500 48 H 7.782324 8.870032 8.852853 7.733626 6.462957 26 27 28 29 30 26 C 0.000000 27 C 1.390753 0.000000 28 C 2.397833 1.382317 0.000000 29 C 2.816539 2.424918 1.381989 0.000000 30 C 2.437245 2.783572 2.376828 1.388080 0.000000 31 C 1.389983 2.373557 2.711183 2.385810 1.380188 32 H 5.146474 5.150652 5.727194 6.270868 6.261050 33 H 3.371528 4.282862 4.708939 4.418593 3.527904 34 H 3.181621 3.588036 4.969590 5.852601 5.614576 35 H 2.705833 3.933887 4.872180 4.945387 4.035574 36 H 7.235966 8.256978 9.528635 9.937657 9.113012 37 H 8.306116 9.136948 10.496204 11.115769 10.450404 38 H 10.023583 10.637509 12.019823 12.819174 12.322205 39 H 8.126791 8.199351 9.496217 10.610463 10.561179 40 H 5.873310 6.124672 7.471231 8.469198 8.294925 41 H 2.141273 1.078118 2.141956 3.396372 3.861594 42 H 3.895830 3.395859 2.139974 1.079541 2.158596 43 H 3.400442 3.862882 3.371257 2.159489 1.079885 44 H 2.897952 4.196145 5.175265 5.236672 4.263386 45 H 3.443214 4.430792 5.666681 6.123653 5.451733 46 H 3.357338 3.607215 4.712757 5.482550 5.323671 47 H 3.997865 4.611038 5.523590 5.915854 5.453663 48 H 2.666094 3.039546 3.796266 4.216760 3.953852 31 32 33 34 35 31 C 0.000000 32 H 5.721041 0.000000 33 H 2.904371 4.150035 0.000000 34 H 4.417190 5.383690 5.236453 0.000000 35 H 2.801569 7.003519 4.386820 3.495260 0.000000 36 H 7.763955 9.351131 8.027698 5.262502 5.200652 37 H 9.075815 9.358965 9.015475 5.687510 6.819376 38 H 10.970815 10.309925 10.812795 7.053162 8.932730 39 H 9.402032 8.420998 9.796084 4.986390 8.045448 40 H 7.093025 7.241233 7.768593 2.727277 5.591784 41 H 3.358381 5.076970 4.983592 3.148406 4.410295 42 H 3.376684 6.954471 5.192459 6.901437 5.943060 43 H 2.128995 6.936562 3.756076 6.532786 4.528075 44 H 2.971315 5.148391 2.545665 3.532781 2.449597 45 H 4.131168 4.674990 3.711599 2.391405 3.257809 46 H 4.353362 7.441325 6.374350 2.555886 3.054299 47 H 4.506938 8.584612 6.680939 3.843316 2.513390 48 H 3.204521 7.604593 5.757654 3.657968 2.477549 36 37 38 39 40 36 H 0.000000 37 H 2.279284 0.000000 38 H 4.693770 2.452622 0.000000 39 H 6.295040 4.941940 4.288142 0.000000 40 H 4.757529 4.283227 4.941629 2.468554 0.000000 41 H 8.176605 8.829740 10.130769 7.375139 5.450129 42 H 10.992728 12.194040 13.889904 11.592259 9.489821 43 H 9.609587 11.075227 13.048238 11.510183 9.206386 44 H 5.524141 6.680030 8.659707 8.010344 5.809571 45 H 4.834565 5.463111 7.180628 6.350200 4.314257 46 H 5.798958 6.811206 8.366944 6.277010 3.953057 47 H 5.421583 6.946927 8.824938 7.476527 5.102092 48 H 6.713816 8.074390 9.860775 7.986466 5.616466 41 42 43 44 45 41 H 0.000000 42 H 4.276322 0.000000 43 H 4.940975 2.518360 0.000000 44 H 4.654503 6.246373 4.715626 0.000000 45 H 4.473278 7.180418 6.118843 1.768681 0.000000 46 H 3.367039 6.434364 6.188580 4.647816 4.327488 47 H 4.719576 6.819757 6.082215 4.767445 4.906326 48 H 3.316982 5.105943 4.710368 4.427989 4.777345 46 47 48 46 H 0.000000 47 H 1.769984 0.000000 48 H 1.768151 1.767483 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391449 0.0703007 0.0657152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4262293571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3863819872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.020987 0.001725 0.001388 Rot= 1.000000 0.000073 -0.000201 0.000501 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= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1363 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55507245 A.U. after 10 cycles NFock= 10 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 -0.000039419 0.000031406 0.000245953 2 9 -0.000014157 -0.000102017 0.000049229 3 9 -0.000118334 0.000074113 0.000091025 4 8 -0.000138115 -0.000217706 0.000115693 5 7 -0.000706203 -0.000420384 0.000050351 6 7 -0.000121297 0.000700849 -0.000346162 7 7 -0.000033129 -0.000430806 0.000247817 8 7 0.000172895 -0.000068230 -0.000180085 9 7 0.000211071 -0.000053284 0.000067105 10 6 0.001243184 0.000006005 0.000169531 11 6 -0.000267974 0.000198614 -0.000150420 12 6 -0.000138722 0.000349840 -0.000004725 13 6 0.000417987 -0.000257601 0.000169458 14 6 -0.000409896 -0.000112828 -0.000024612 15 6 -0.000014061 0.000028916 -0.000078482 16 6 0.000301481 -0.000107950 0.000099115 17 6 -0.000066304 -0.000006976 0.000122893 18 6 -0.000208381 0.000176434 -0.000078153 19 6 -0.000475344 0.000116441 -0.000160561 20 6 -0.000166593 0.000113349 -0.000046503 21 6 -0.000091705 -0.000012518 0.000335040 22 6 -0.000342329 0.000166866 0.000181795 23 6 0.000307036 -0.000083534 -0.000071936 24 6 0.000056396 0.000029482 -0.000295232 25 6 0.000394087 -0.000180368 -0.000087892 26 6 -0.000033998 0.000263656 0.000049238 27 6 0.000010525 0.000028705 -0.000054622 28 6 0.000315444 -0.000218646 -0.000323568 29 6 -0.000200486 0.000191564 0.000152205 30 6 0.000023863 0.000077118 -0.000094605 31 6 0.000056678 -0.000271133 -0.000132309 32 1 0.000104371 0.000021398 0.000012730 33 1 0.000000584 -0.000100683 0.000129824 34 1 0.000022055 0.000265366 -0.000103939 35 1 0.000011738 -0.000122108 0.000018411 36 1 -0.000050792 -0.000018401 0.000045077 37 1 0.000034818 -0.000075380 0.000060562 38 1 -0.000102437 0.000039123 0.000023014 39 1 0.000037502 -0.000007436 -0.000111596 40 1 0.000051615 -0.000042384 0.000022097 41 1 -0.000047767 0.000001424 -0.000008229 42 1 0.000010691 -0.000006187 -0.000047825 43 1 0.000006506 -0.000011954 -0.000006944 44 1 -0.000032787 -0.000146288 0.000102526 45 1 -0.000049702 0.000066992 -0.000071175 46 1 -0.000006111 0.000003805 0.000020585 47 1 0.000088488 0.000126411 -0.000002850 48 1 -0.000002972 -0.000003075 -0.000098850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243184 RMS 0.000207175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838831 RMS 0.000149504 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= -2.20D-05 DEPred=-3.13D-05 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 2.1213D-01 2.2294D-01 Trust test= 7.05D-01 RLast= 7.43D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00289 0.00344 0.00388 0.00781 0.01045 Eigenvalues --- 0.01131 0.01250 0.01395 0.01662 0.01730 Eigenvalues --- 0.01749 0.01796 0.01845 0.01971 0.02001 Eigenvalues --- 0.02118 0.02124 0.02146 0.02185 0.02194 Eigenvalues --- 0.02226 0.02227 0.02230 0.02256 0.02258 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02331 0.02397 0.02500 Eigenvalues --- 0.02550 0.02587 0.03541 0.04542 0.04982 Eigenvalues --- 0.05240 0.05476 0.05528 0.05631 0.05698 Eigenvalues --- 0.05950 0.07085 0.08124 0.09614 0.12844 Eigenvalues --- 0.15788 0.15828 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16070 0.16155 0.17486 Eigenvalues --- 0.18845 0.19335 0.21321 0.21981 0.22219 Eigenvalues --- 0.22433 0.22917 0.23476 0.23530 0.23730 Eigenvalues --- 0.23823 0.24495 0.24599 0.24955 0.24997 Eigenvalues --- 0.24998 0.25000 0.25113 0.26063 0.26124 Eigenvalues --- 0.26761 0.29484 0.29632 0.30152 0.30795 Eigenvalues --- 0.31167 0.33447 0.34717 0.34881 0.34975 Eigenvalues --- 0.35044 0.35100 0.35319 0.35720 0.35837 Eigenvalues --- 0.35950 0.35994 0.36003 0.36013 0.36063 Eigenvalues --- 0.36218 0.36294 0.36420 0.36473 0.38174 Eigenvalues --- 0.38381 0.39526 0.41505 0.42174 0.42914 Eigenvalues --- 0.43629 0.44130 0.44908 0.46080 0.47002 Eigenvalues --- 0.47292 0.47418 0.47735 0.47856 0.48049 Eigenvalues --- 0.48393 0.48865 0.49829 0.51117 0.52837 Eigenvalues --- 0.53127 0.53758 0.54878 0.56507 0.60530 Eigenvalues --- 0.64345 0.68259 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.92400476D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58130 0.21776 0.23174 -0.03007 -0.01130 RFO-DIIS coefs: -0.04441 0.05498 Iteration 1 RMS(Cart)= 0.00899081 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27200 0.00027 0.00063 0.00027 0.00090 3.27290 R2 3.23655 -0.00015 -0.00000 -0.00021 -0.00021 3.23634 R3 2.56367 0.00000 0.00003 -0.00011 -0.00009 2.56358 R4 2.53839 -0.00017 -0.00029 0.00003 -0.00026 2.53814 R5 2.65377 -0.00012 -0.00028 0.00001 -0.00028 2.65349 R6 1.83693 -0.00022 -0.00034 -0.00004 -0.00038 1.83655 R7 2.54781 0.00049 -0.00009 0.00051 0.00043 2.54824 R8 2.53839 -0.00006 0.00029 -0.00030 -0.00001 2.53837 R9 2.72413 0.00011 -0.00016 0.00016 -0.00000 2.72413 R10 2.49231 -0.00004 -0.00015 0.00002 -0.00013 2.49218 R11 2.56223 0.00009 0.00023 0.00006 0.00029 2.56252 R12 2.48984 0.00048 -0.00036 0.00058 0.00022 2.49006 R13 2.45903 -0.00011 -0.00015 -0.00005 -0.00019 2.45883 R14 2.60033 0.00012 0.00006 0.00011 0.00017 2.60050 R15 2.19031 0.00020 0.00004 0.00008 0.00012 2.19042 R16 2.03567 0.00010 -0.00006 0.00018 0.00012 2.03579 R17 2.03586 -0.00008 -0.00003 -0.00002 -0.00005 2.03581 R18 2.92420 0.00028 0.00030 -0.00001 0.00029 2.92449 R19 2.05345 -0.00004 -0.00000 -0.00011 -0.00011 2.05333 R20 2.05515 -0.00010 -0.00010 -0.00008 -0.00018 2.05497 R21 2.94753 0.00027 0.00040 0.00036 0.00075 2.94828 R22 2.86562 0.00032 0.00008 0.00052 0.00060 2.86622 R23 2.88969 -0.00002 -0.00002 -0.00004 -0.00005 2.88963 R24 2.83324 0.00016 0.00002 0.00022 0.00024 2.83348 R25 2.05983 -0.00009 -0.00006 -0.00013 -0.00019 2.05963 R26 2.05655 0.00000 -0.00003 0.00002 -0.00001 2.05654 R27 2.05726 -0.00014 -0.00005 -0.00017 -0.00022 2.05704 R28 2.05675 0.00009 0.00005 0.00009 0.00014 2.05690 R29 2.58372 -0.00002 -0.00007 -0.00002 -0.00009 2.58364 R30 2.03344 0.00007 0.00002 0.00009 0.00011 2.03355 R31 2.77061 -0.00010 -0.00003 -0.00014 -0.00017 2.77044 R32 2.69806 -0.00026 -0.00011 -0.00027 -0.00038 2.69768 R33 2.64226 0.00027 0.00005 0.00025 0.00030 2.64257 R34 2.64093 0.00040 0.00012 0.00037 0.00050 2.64142 R35 2.61048 -0.00025 -0.00002 -0.00020 -0.00022 2.61026 R36 2.04249 -0.00004 0.00001 -0.00005 -0.00004 2.04245 R37 2.64191 0.00041 0.00012 0.00038 0.00050 2.64241 R38 2.04118 0.00004 0.00001 0.00004 0.00005 2.04123 R39 2.64007 0.00024 0.00009 0.00023 0.00033 2.64040 R40 2.61281 -0.00026 -0.00007 -0.00022 -0.00030 2.61252 R41 2.04126 0.00008 0.00002 0.00008 0.00010 2.04136 R42 2.04050 -0.00001 0.00001 -0.00001 -0.00000 2.04050 R43 2.62814 0.00018 0.00009 0.00021 0.00030 2.62844 R44 2.62669 -0.00015 -0.00014 -0.00005 -0.00019 2.62650 R45 2.61220 0.00021 0.00004 0.00016 0.00020 2.61240 R46 2.03735 -0.00004 0.00004 -0.00006 -0.00002 2.03733 R47 2.61158 0.00017 0.00018 0.00012 0.00030 2.61188 R48 2.62309 -0.00011 -0.00014 -0.00008 -0.00023 2.62286 R49 2.04004 0.00004 0.00004 0.00005 0.00008 2.04012 R50 2.60818 0.00005 0.00005 0.00007 0.00012 2.60829 R51 2.04069 -0.00001 -0.00001 -0.00002 -0.00003 2.04066 A1 1.56157 0.00009 -0.00008 0.00021 0.00013 1.56170 A2 1.85761 -0.00018 0.00014 -0.00051 -0.00037 1.85725 A3 1.91685 -0.00045 0.00013 -0.00094 -0.00081 1.91604 A4 2.12625 0.00002 -0.00100 0.00066 -0.00034 2.12591 A5 2.23741 0.00043 0.00087 0.00029 0.00117 2.23857 A6 1.78197 0.00082 -0.00031 0.00187 0.00156 1.78353 A7 1.78344 0.00059 -0.00024 0.00140 0.00116 1.78460 A8 1.95907 -0.00018 -0.00016 -0.00029 -0.00045 1.95862 A9 2.01464 -0.00084 0.00037 -0.00208 -0.00172 2.01293 A10 2.11969 0.00043 -0.00014 0.00110 0.00096 2.12065 A11 2.14883 0.00041 -0.00023 0.00098 0.00075 2.14958 A12 1.92783 -0.00013 0.00005 -0.00024 -0.00019 1.92764 A13 2.13920 -0.00007 -0.00030 -0.00036 -0.00066 2.13854 A14 2.21610 0.00020 0.00024 0.00060 0.00084 2.21695 A15 1.97266 0.00004 0.00014 -0.00043 -0.00029 1.97237 A16 1.87746 0.00017 0.00117 0.00068 0.00185 1.87931 A17 1.88501 -0.00012 -0.00117 0.00002 -0.00115 1.88386 A18 1.93126 -0.00002 0.00026 -0.00007 0.00020 1.93146 A19 1.89557 -0.00003 -0.00018 0.00015 -0.00003 1.89554 A20 1.90027 -0.00005 -0.00027 -0.00036 -0.00063 1.89964 A21 1.91431 -0.00009 0.00029 -0.00006 0.00023 1.91454 A22 1.92867 0.00002 -0.00013 -0.00003 -0.00016 1.92851 A23 1.86594 0.00011 -0.00044 0.00073 0.00029 1.86624 A24 1.90116 0.00003 0.00027 -0.00034 -0.00007 1.90109 A25 1.94008 0.00007 0.00025 -0.00047 -0.00022 1.93986 A26 1.91373 -0.00014 -0.00025 0.00018 -0.00006 1.91367 A27 1.94225 -0.00012 -0.00029 -0.00026 -0.00055 1.94170 A28 1.91802 -0.00006 -0.00000 -0.00014 -0.00014 1.91787 A29 1.87823 0.00009 0.00022 0.00032 0.00054 1.87877 A30 1.91447 0.00019 0.00045 0.00042 0.00087 1.91534 A31 1.91272 -0.00005 -0.00010 -0.00025 -0.00035 1.91237 A32 1.89733 -0.00004 -0.00028 -0.00010 -0.00038 1.89695 A33 1.91734 -0.00001 -0.00002 -0.00000 -0.00002 1.91731 A34 1.92792 -0.00008 -0.00002 -0.00033 -0.00035 1.92757 A35 1.92820 0.00006 -0.00007 0.00024 0.00017 1.92836 A36 1.89879 0.00004 0.00015 0.00004 0.00020 1.89898 A37 1.89624 -0.00000 0.00004 0.00012 0.00016 1.89640 A38 1.89471 0.00000 -0.00007 -0.00007 -0.00014 1.89457 A39 1.98563 -0.00001 0.00002 -0.00005 -0.00003 1.98560 A40 2.15026 -0.00004 -0.00096 -0.00000 -0.00096 2.14930 A41 2.14724 0.00006 0.00094 0.00006 0.00100 2.14824 A42 1.92964 -0.00018 -0.00006 -0.00034 -0.00041 1.92923 A43 2.10684 0.00007 0.00041 0.00011 0.00052 2.10736 A44 2.24653 0.00010 -0.00035 0.00022 -0.00012 2.24641 A45 1.98882 0.00027 0.00028 0.00048 0.00075 1.98957 A46 2.08600 -0.00016 0.00001 -0.00028 -0.00026 2.08573 A47 2.20833 -0.00011 -0.00029 -0.00020 -0.00050 2.20784 A48 2.11572 -0.00006 -0.00009 -0.00015 -0.00024 2.11548 A49 2.09195 -0.00009 -0.00007 -0.00015 -0.00022 2.09173 A50 2.07551 0.00015 0.00016 0.00030 0.00046 2.07597 A51 2.10848 -0.00009 -0.00009 -0.00018 -0.00027 2.10821 A52 2.09682 0.00013 -0.00010 0.00032 0.00022 2.09704 A53 2.07777 -0.00004 0.00018 -0.00013 0.00005 2.07782 A54 2.09055 -0.00010 -0.00007 -0.00020 -0.00027 2.09028 A55 2.10114 -0.00006 0.00001 -0.00023 -0.00022 2.10092 A56 2.09146 0.00015 0.00006 0.00043 0.00049 2.09195 A57 2.09419 -0.00015 -0.00012 -0.00024 -0.00036 2.09383 A58 2.09590 -0.00006 -0.00003 -0.00020 -0.00023 2.09567 A59 2.09310 0.00021 0.00015 0.00044 0.00059 2.09368 A60 2.09096 -0.00014 -0.00008 -0.00031 -0.00039 2.09057 A61 2.09145 0.00016 0.00006 0.00043 0.00049 2.09194 A62 2.10076 -0.00002 0.00003 -0.00012 -0.00010 2.10067 A63 2.10775 -0.00003 -0.00006 -0.00006 -0.00012 2.10763 A64 2.08105 0.00009 -0.00009 0.00026 0.00017 2.08122 A65 2.09436 -0.00005 0.00016 -0.00021 -0.00005 2.09431 A66 2.10214 0.00037 0.00010 0.00056 0.00066 2.10280 A67 2.13544 -0.00025 0.00001 -0.00029 -0.00028 2.13515 A68 2.04561 -0.00012 -0.00011 -0.00027 -0.00038 2.04522 A69 2.08904 0.00004 0.00012 0.00013 0.00026 2.08930 A70 2.09021 -0.00004 -0.00006 -0.00004 -0.00010 2.09011 A71 2.10393 -0.00000 -0.00006 -0.00009 -0.00015 2.10378 A72 2.06886 0.00007 0.00012 0.00004 0.00017 2.06903 A73 2.07422 0.00004 0.00006 0.00003 0.00010 2.07432 A74 2.14010 -0.00011 -0.00018 -0.00008 -0.00026 2.13984 A75 2.06288 0.00004 0.00011 0.00001 0.00012 2.06300 A76 2.09915 -0.00004 -0.00020 0.00001 -0.00018 2.09897 A77 2.12114 0.00000 0.00009 -0.00002 0.00007 2.12121 A78 2.07778 -0.00003 -0.00007 -0.00004 -0.00011 2.07767 A79 2.12216 0.00000 0.00011 -0.00004 0.00007 2.12223 A80 2.08324 0.00002 -0.00004 0.00008 0.00004 2.08328 A81 2.07470 -0.00020 -0.00002 -0.00025 -0.00027 2.07443 A82 2.05737 0.00003 -0.00012 -0.00001 -0.00014 2.05723 A83 2.15095 0.00018 0.00013 0.00025 0.00038 2.15133 A84 3.13863 0.00019 0.00066 0.00259 0.00325 3.14188 A85 3.14405 -0.00012 -0.00095 -0.00096 -0.00191 3.14214 D1 0.00111 -0.00003 -0.00100 0.00048 -0.00051 0.00059 D2 3.13164 -0.00001 -0.00056 0.00076 0.00021 3.13185 D3 0.00494 0.00003 0.00100 -0.00042 0.00058 0.00552 D4 -3.11808 0.00002 0.00118 -0.00004 0.00114 -3.11694 D5 1.23466 -0.00013 -0.00706 -0.00084 -0.00790 1.22676 D6 -0.86157 -0.00012 -0.00749 -0.00036 -0.00785 -0.86943 D7 -2.94322 -0.00003 -0.00686 -0.00100 -0.00786 -2.95108 D8 0.00708 -0.00004 -0.00016 -0.00031 -0.00047 0.00661 D9 3.07610 0.00001 -0.00013 -0.00008 -0.00020 3.07589 D10 -0.00885 0.00003 0.00008 0.00027 0.00035 -0.00851 D11 -3.14037 0.00005 0.00076 0.00050 0.00126 -3.13911 D12 -3.07197 0.00000 0.00014 -0.00000 0.00014 -3.07183 D13 0.07970 0.00003 0.00083 0.00023 0.00106 0.08076 D14 -1.36213 0.00009 -0.00408 -0.00034 -0.00442 -1.36656 D15 2.78389 -0.00002 -0.00534 -0.00045 -0.00579 2.77810 D16 0.73536 0.00000 -0.00502 -0.00040 -0.00542 0.72994 D17 1.69256 0.00011 -0.00410 -0.00010 -0.00420 1.68835 D18 -0.44461 -0.00001 -0.00535 -0.00022 -0.00557 -0.45018 D19 -2.49313 0.00002 -0.00504 -0.00017 -0.00521 -2.49834 D20 -0.00331 0.00004 0.00020 0.00028 0.00048 -0.00283 D21 3.13061 0.00000 0.00016 -0.00014 0.00001 3.13062 D22 -0.00174 -0.00003 -0.00015 -0.00013 -0.00029 -0.00202 D23 -3.13551 0.00001 -0.00011 0.00030 0.00019 -3.13533 D24 0.00624 0.00000 0.00004 -0.00008 -0.00004 0.00620 D25 3.13720 -0.00003 -0.00069 -0.00033 -0.00102 3.13618 D26 -0.00687 0.00002 0.00070 -0.00040 0.00030 -0.00656 D27 -3.13742 -0.00000 0.00027 -0.00068 -0.00040 -3.13783 D28 0.01090 0.00001 0.00010 0.00006 0.00016 0.01107 D29 -3.13949 -0.00002 -0.00052 -0.00011 -0.00063 -3.14012 D30 1.25036 -0.00014 -0.00886 0.00014 -0.00872 1.24165 D31 -2.91991 -0.00015 -0.00868 -0.00014 -0.00882 -2.92873 D32 -0.80938 -0.00027 -0.00865 -0.00043 -0.00909 -0.81847 D33 -2.92599 0.00009 -0.00706 0.00067 -0.00639 -2.93238 D34 -0.81307 0.00008 -0.00688 0.00039 -0.00649 -0.81957 D35 1.29745 -0.00003 -0.00686 0.00010 -0.00676 1.29069 D36 -0.84108 0.00001 -0.00735 0.00029 -0.00706 -0.84815 D37 1.27183 -0.00001 -0.00717 -0.00000 -0.00717 1.26466 D38 -2.90083 -0.00012 -0.00714 -0.00029 -0.00743 -2.90827 D39 -0.97590 -0.00013 -0.00102 -0.00059 -0.00161 -0.97752 D40 1.14822 -0.00002 -0.00065 -0.00032 -0.00098 1.14725 D41 -3.07171 -0.00005 -0.00087 -0.00033 -0.00119 -3.07291 D42 -3.08001 -0.00005 -0.00147 -0.00028 -0.00175 -3.08175 D43 -0.95588 0.00006 -0.00110 -0.00001 -0.00111 -0.95699 D44 1.10737 0.00003 -0.00131 -0.00002 -0.00133 1.10604 D45 1.07659 -0.00007 -0.00179 0.00040 -0.00139 1.07520 D46 -3.08247 0.00005 -0.00142 0.00066 -0.00075 -3.08322 D47 -1.01922 0.00002 -0.00163 0.00066 -0.00097 -1.02019 D48 0.08487 -0.00005 -0.00288 0.00019 -0.00270 0.08218 D49 -3.06104 -0.00012 -0.00372 -0.00049 -0.00420 -3.06524 D50 2.17365 -0.00005 -0.00266 0.00030 -0.00236 2.17129 D51 -0.97225 -0.00012 -0.00350 -0.00037 -0.00387 -0.97613 D52 -2.00641 -0.00007 -0.00233 -0.00030 -0.00264 -2.00905 D53 1.13086 -0.00014 -0.00317 -0.00098 -0.00415 1.12672 D54 1.01539 0.00001 0.00065 0.00056 0.00122 1.01661 D55 3.11014 -0.00000 0.00082 0.00041 0.00122 3.11137 D56 -1.07637 -0.00001 0.00067 0.00026 0.00093 -1.07544 D57 -1.11079 0.00004 0.00055 0.00062 0.00117 -1.10962 D58 0.98396 0.00003 0.00071 0.00047 0.00117 0.98513 D59 3.08062 0.00002 0.00056 0.00032 0.00088 3.08151 D60 3.09067 0.00001 0.00068 0.00064 0.00132 3.09199 D61 -1.09776 -0.00001 0.00084 0.00048 0.00132 -1.09644 D62 0.99890 -0.00002 0.00070 0.00034 0.00103 0.99994 D63 2.30298 -0.00000 0.00243 -0.00028 0.00215 2.30513 D64 -0.85068 0.00002 0.00290 0.00003 0.00293 -0.84776 D65 -1.83958 -0.00007 0.00236 -0.00042 0.00194 -1.83764 D66 1.28994 -0.00004 0.00283 -0.00011 0.00272 1.29266 D67 0.25157 -0.00005 0.00233 -0.00053 0.00180 0.25337 D68 -2.90209 -0.00002 0.00280 -0.00022 0.00258 -2.89951 D69 -0.00987 -0.00003 -0.00085 0.00030 -0.00055 -0.01042 D70 3.14125 -0.00000 -0.00017 0.00048 0.00031 3.14156 D71 3.11126 -0.00002 -0.00103 -0.00013 -0.00116 3.11010 D72 -0.02080 0.00001 -0.00035 0.00005 -0.00030 -0.02110 D73 2.91448 0.00007 -0.00526 0.00143 -0.00383 2.91065 D74 -0.22618 0.00006 -0.00547 0.00129 -0.00418 -0.23036 D75 -0.23713 0.00004 -0.00596 0.00124 -0.00472 -0.24185 D76 2.90540 0.00003 -0.00618 0.00111 -0.00507 2.90033 D77 3.13506 -0.00001 -0.00064 -0.00005 -0.00070 3.13436 D78 -0.02334 0.00001 -0.00090 0.00031 -0.00059 -0.02394 D79 -0.00746 0.00000 -0.00043 0.00008 -0.00035 -0.00781 D80 3.11732 0.00002 -0.00069 0.00044 -0.00025 3.11708 D81 -3.13800 0.00000 0.00059 -0.00004 0.00055 -3.13745 D82 -0.00345 0.00000 0.00047 -0.00003 0.00044 -0.00301 D83 0.00451 -0.00001 0.00038 -0.00017 0.00021 0.00471 D84 3.13906 -0.00001 0.00025 -0.00016 0.00010 3.13916 D85 0.00534 -0.00000 0.00015 0.00005 0.00020 0.00554 D86 3.13827 0.00001 0.00006 0.00020 0.00026 3.13853 D87 -3.11963 -0.00002 0.00042 -0.00032 0.00010 -3.11953 D88 0.01330 -0.00001 0.00033 -0.00017 0.00016 0.01346 D89 3.13842 0.00001 0.00020 0.00009 0.00028 3.13870 D90 -0.00019 -0.00000 0.00018 -0.00009 0.00008 -0.00011 D91 0.00544 0.00000 0.00028 -0.00006 0.00023 0.00567 D92 -3.13317 -0.00001 0.00027 -0.00024 0.00003 -3.13314 D93 -3.14133 -0.00002 -0.00024 -0.00018 -0.00042 3.14144 D94 0.00271 -0.00001 -0.00013 -0.00003 -0.00016 0.00255 D95 -0.00272 -0.00000 -0.00023 0.00000 -0.00022 -0.00294 D96 3.14132 0.00001 -0.00011 0.00015 0.00003 3.14136 D97 0.00052 0.00001 -0.00005 0.00013 0.00008 0.00060 D98 -3.13398 0.00001 0.00007 0.00012 0.00019 -3.13380 D99 3.13965 -0.00000 -0.00016 -0.00002 -0.00018 3.13947 D100 0.00515 -0.00000 -0.00004 -0.00003 -0.00007 0.00508 D101 3.13426 -0.00001 -0.00041 -0.00026 -0.00068 3.13358 D102 -0.01133 -0.00002 -0.00042 0.00011 -0.00032 -0.01165 D103 -0.00323 0.00005 0.00038 0.00038 0.00076 -0.00248 D104 3.13436 0.00005 0.00037 0.00075 0.00112 3.13548 D105 0.02788 -0.00002 0.00103 0.00038 0.00141 0.02929 D106 -3.13392 -0.00000 0.00036 -0.00005 0.00031 -3.13361 D107 -3.11790 -0.00008 0.00022 -0.00027 -0.00005 -3.11795 D108 0.00349 -0.00007 -0.00045 -0.00070 -0.00114 0.00234 D109 -3.14083 -0.00002 -0.00009 -0.00020 -0.00029 -3.14112 D110 -0.00128 -0.00000 -0.00015 0.00023 0.00009 -0.00119 D111 0.00479 -0.00002 -0.00008 -0.00057 -0.00066 0.00414 D112 -3.13884 0.00000 -0.00013 -0.00014 -0.00028 -3.13912 D113 -3.13801 -0.00002 -0.00010 -0.00011 -0.00021 -3.13822 D114 -0.00268 0.00002 0.00001 0.00037 0.00038 -0.00230 D115 0.00563 -0.00004 -0.00005 -0.00054 -0.00060 0.00504 D116 3.14096 -0.00000 0.00006 -0.00006 -0.00000 3.14096 D117 -0.00530 0.00003 0.00000 0.00023 0.00023 -0.00507 D118 3.13241 0.00004 0.00005 0.00044 0.00048 3.13289 D119 -3.14055 -0.00001 -0.00011 -0.00026 -0.00037 -3.14092 D120 -0.00284 0.00001 -0.00007 -0.00005 -0.00012 -0.00296 D121 3.12241 0.00004 -0.00040 -0.00003 -0.00043 3.12198 D122 0.00084 0.00003 0.00026 0.00040 0.00065 0.00149 D123 -0.01539 0.00002 -0.00045 -0.00023 -0.00068 -0.01607 D124 -3.13696 0.00001 0.00021 0.00019 0.00041 -3.13656 Item Value Threshold Converged? Maximum Force 0.000839 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.058787 0.000006 NO RMS Displacement 0.008997 0.000004 NO Predicted change in Energy=-9.560172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904820 8.085366 6.696582 2 9 0 -1.709543 11.025269 3.033221 3 9 0 2.318718 9.189028 -0.077349 4 8 0 1.181133 8.321316 4.484595 5 7 0 1.078022 11.286025 4.987088 6 7 0 2.357387 11.075856 5.357797 7 7 0 2.166623 13.018293 4.218082 8 7 0 -0.476079 7.326684 6.510461 9 7 0 3.571424 4.012223 12.034133 10 6 0 2.965845 12.141685 4.875056 11 6 0 0.985715 12.440440 4.306558 12 6 0 0.044305 10.313538 5.239594 13 6 0 0.064188 9.135283 4.236447 14 6 0 -1.254297 8.315856 4.392169 15 6 0 -1.253653 7.086695 3.482557 16 6 0 -1.424228 7.889476 5.819599 17 6 0 -2.172322 7.360451 8.064402 18 6 0 -0.875472 7.023906 7.792076 19 6 0 2.817364 4.523909 11.317798 20 6 0 0.071197 6.385260 8.711458 21 6 0 -0.190383 6.308698 10.083026 22 6 0 0.703687 5.697468 10.940348 23 6 0 1.888638 5.153461 10.435171 24 6 0 2.163897 5.229632 9.067435 25 6 0 1.260154 5.840493 8.218104 26 6 0 0.189267 9.633698 2.809412 27 6 0 1.220621 9.182688 1.992388 28 6 0 1.313919 9.640288 0.691237 29 6 0 0.414213 10.540341 0.152006 30 6 0 -0.616484 11.000987 0.959407 31 6 0 -0.706788 10.541831 2.257911 32 1 0 4.023815 12.294754 5.008572 33 1 0 0.052194 12.809108 3.915140 34 1 0 1.009119 7.868414 5.327093 35 1 0 -2.083448 8.969599 4.121919 36 1 0 -2.730845 7.208125 8.971518 37 1 0 -1.092926 6.743487 10.488664 38 1 0 0.496160 5.644621 11.999078 39 1 0 3.079908 4.809018 8.678931 40 1 0 1.466008 5.894900 7.159520 41 1 0 1.942573 8.481913 2.379704 42 1 0 0.523342 10.873085 -0.869208 43 1 0 -1.345117 11.710764 0.596873 44 1 0 -0.910723 10.830614 5.204882 45 1 0 0.193613 9.918590 6.241717 46 1 0 -0.398271 6.455325 3.715004 47 1 0 -2.165129 6.508644 3.623925 48 1 0 -1.191879 7.385907 2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846848 0.000000 3 F 8.624939 5.410574 0.000000 4 O 4.652265 4.215905 4.781042 0.000000 5 N 5.387915 3.414105 5.620075 3.008759 0.000000 6 N 6.198888 4.684670 5.753471 3.119864 1.348469 7 N 7.496417 4.516714 5.756486 4.806643 2.185675 8 N 2.551279 5.224190 7.394489 2.799961 4.517995 9 N 9.328541 12.573299 13.230895 9.015392 10.430056 10 C 7.364537 5.147620 5.802006 4.234723 2.075712 11 C 6.309925 3.299775 5.618471 4.127598 1.343248 12 C 3.973023 2.906997 5.891295 2.414819 1.441548 13 C 3.996199 2.857607 4.867713 1.404168 2.493394 14 C 2.843884 3.065111 5.788390 2.437189 3.823028 15 C 3.748821 3.990251 5.463934 2.908015 5.033359 16 C 1.731943 4.204582 7.104399 2.959160 4.300102 17 C 1.712596 6.241621 9.476352 4.998393 5.953547 18 C 2.538711 6.273219 8.764614 4.105158 5.463493 19 C 8.172087 11.462756 12.323205 7.986878 9.424935 20 C 3.975772 7.546065 9.495030 4.779816 6.237156 21 C 4.689639 8.617055 10.854727 6.105253 7.235414 22 C 6.060769 9.835232 11.670003 6.984932 8.173946 23 C 6.749101 10.110089 11.268711 6.778291 8.242999 24 C 6.282361 9.219799 9.966337 5.614869 7.382970 25 C 4.970060 7.911006 9.008207 4.483282 6.334544 26 C 5.203922 2.364750 3.614649 2.347846 2.874429 27 C 6.352388 3.614457 2.343004 2.637160 3.662320 28 C 7.501981 4.067479 1.343124 4.018319 4.606347 29 C 7.737853 3.612048 2.346441 4.927835 4.937075 30 C 6.830264 2.344370 3.601870 4.779018 4.378905 31 C 5.528777 1.356590 4.054282 3.667841 3.344814 32 H 8.280961 6.195563 6.198346 4.913615 3.113791 33 H 6.228491 2.657740 5.846544 4.662517 2.126306 34 H 4.152287 4.755912 5.715511 0.971860 3.435173 35 H 2.843486 2.356023 6.087780 3.348028 4.013632 36 H 2.444412 7.132813 10.550074 6.056009 6.856560 37 H 4.411744 8.619600 11.369284 6.611333 7.457546 38 H 6.755765 10.686585 12.717100 8.006331 9.018426 39 H 7.105008 9.667195 9.820201 5.790858 7.719382 40 H 4.910865 7.309661 7.996916 3.622688 5.825308 41 H 6.503070 4.498188 2.584300 2.244137 3.925422 42 H 8.761556 4.498654 2.585819 5.967195 5.896982 43 H 7.265167 2.557050 4.498601 5.743229 5.032495 44 H 3.706478 2.322094 6.405159 3.345333 2.051814 45 H 3.628760 3.891168 6.706634 2.571762 2.055761 46 H 4.222515 4.802983 5.407135 2.562949 5.208964 47 H 3.531914 4.577814 6.402247 3.901794 5.932926 48 H 4.643295 3.723895 4.679934 3.270371 5.182854 6 7 8 9 10 6 N 0.000000 7 N 2.260177 0.000000 8 N 4.838746 6.680815 0.000000 9 N 9.795012 12.007223 7.607817 0.000000 10 C 1.318807 1.356028 6.140491 10.849298 0.000000 11 C 2.201971 1.317682 5.757129 11.723316 2.081672 12 C 2.438329 3.586561 3.287431 9.915286 3.465603 13 C 3.206558 4.415692 2.955345 9.967465 4.226806 14 C 4.646967 5.817724 2.463990 10.010417 5.716620 15 C 5.698206 6.886446 3.135350 10.288984 6.730241 16 C 4.966578 6.462494 1.301158 8.866231 6.184350 17 C 6.453542 8.101345 2.300676 7.743385 7.709273 18 C 5.726727 7.613176 1.376127 6.843988 7.032524 19 C 8.869115 11.089815 6.466282 1.159122 9.978050 20 C 6.202854 8.281205 2.455642 5.378016 7.498893 21 C 7.179465 9.218010 3.725739 4.819938 8.432584 22 C 7.926327 10.046070 4.865191 3.501476 9.134170 23 C 7.815000 10.029210 5.071305 2.586671 8.995028 24 C 6.926557 9.174937 4.231456 3.502072 8.123770 25 C 6.065831 8.266963 2.852949 4.821474 7.334193 26 C 3.643464 4.165305 4.411662 11.319692 4.273905 27 C 4.025208 4.534369 5.170738 11.536750 4.484556 28 C 4.992641 4.957485 6.513082 12.862065 5.146862 29 C 5.582379 5.073870 7.179844 13.920102 5.601993 30 C 5.309929 4.736472 6.658409 13.748852 5.428313 31 C 4.391315 4.269851 5.336158 12.510531 4.785104 32 H 2.093956 2.144189 6.869239 10.870303 1.077292 33 H 3.224800 2.146238 6.088657 12.477508 3.139467 34 H 3.479433 5.393605 1.974752 8.149847 4.721648 35 H 5.068011 5.870628 3.314806 10.915873 6.010383 36 H 7.342236 8.963169 3.339884 7.701427 8.577488 37 H 7.549826 9.450822 4.067765 5.621782 8.782184 38 H 8.778901 10.849212 5.822327 3.481838 9.953034 39 H 7.129181 9.387516 4.866821 3.483367 8.261385 40 H 5.557254 7.738581 2.498597 5.633747 6.818402 41 H 3.971102 4.899855 4.924184 10.762866 4.546185 42 H 6.494646 5.760452 8.248353 14.928444 6.369594 43 H 6.064491 5.211056 7.412552 14.637309 6.088755 44 H 3.280864 3.902534 3.764436 10.640430 4.105541 45 H 2.608160 4.194762 2.690481 8.935707 3.807254 46 H 5.625099 7.064299 2.929147 9.535991 6.708032 47 H 6.657243 7.841723 3.442988 10.481972 7.721617 48 H 5.893988 6.795037 4.135459 11.232069 6.770824 11 12 13 14 15 11 C 0.000000 12 C 2.506097 0.000000 13 C 3.431936 1.547574 0.000000 14 C 4.694377 2.528879 1.560164 0.000000 15 C 5.861428 3.896716 2.549857 1.529128 0.000000 16 C 5.367345 2.892935 2.504753 1.499411 2.476958 17 C 7.064055 4.649053 4.775484 3.903955 4.681047 18 C 6.704602 4.264133 4.240681 3.656776 4.326536 19 C 10.732375 8.840487 8.887648 8.883784 9.194132 20 C 7.543519 5.242702 5.252466 4.913287 5.439545 21 C 8.505824 6.289090 6.498990 6.127516 6.730677 22 C 9.463317 7.364881 7.561073 7.319037 7.834524 23 C 9.564268 7.551290 7.589975 7.509771 7.870847 24 C 8.720654 6.707543 6.557541 6.562541 6.805821 25 C 7.676901 5.509804 5.304675 5.204582 5.504331 26 C 3.279265 2.527643 1.516736 2.515095 3.003726 27 C 4.002938 3.634128 2.524952 3.554654 3.568729 28 C 4.584661 4.769983 3.792805 4.695397 4.572170 29 C 4.604052 5.106057 4.333516 5.070625 5.079569 30 C 3.980262 4.385114 3.831860 4.404609 4.700420 31 C 3.265921 3.083293 2.547035 3.132058 3.706317 32 H 3.121554 4.451414 5.124167 6.638528 7.569959 33 H 1.077305 2.825263 3.687868 4.703593 5.885438 34 H 4.684598 2.630048 1.920250 2.489445 3.022174 35 H 4.636873 2.753671 2.157060 1.089911 2.154686 36 H 7.934217 5.592165 5.826410 4.937378 5.685555 37 H 8.659934 6.449131 6.793366 6.298066 7.016350 38 H 10.276073 8.227611 8.522310 8.250131 8.813203 39 H 9.041122 7.165449 6.895419 7.032750 7.139319 40 H 7.156407 5.023118 4.583616 4.573764 4.726202 41 H 4.505361 3.890661 2.720794 3.781212 3.657702 42 H 5.427609 6.153050 5.412808 6.114042 6.035919 43 H 4.441506 5.043570 4.676082 5.092929 5.451381 44 H 2.644807 1.086578 2.182307 2.665062 4.135328 45 H 3.275972 1.087441 2.156718 2.843595 4.210365 46 H 6.171463 4.172057 2.769106 2.157060 1.088273 47 H 6.751296 4.687131 3.499181 2.164677 1.088538 48 H 5.812253 4.236618 2.805880 2.165191 1.088462 16 17 18 19 20 16 C 0.000000 17 C 2.424593 0.000000 18 C 2.222838 1.367202 0.000000 19 C 7.716756 6.597539 5.684869 0.000000 20 C 3.586336 2.530426 1.466054 4.218894 0.000000 21 C 4.711479 3.018130 2.495861 3.708999 1.398386 22 C 5.962800 4.394087 3.763615 2.446904 2.416826 23 C 6.305899 5.194492 4.257326 1.427549 2.791346 24 C 5.522486 4.934497 3.752829 2.447284 2.416939 25 C 4.142109 3.757099 2.478481 3.710309 1.397780 26 C 3.834958 6.193518 5.724650 10.266911 6.737984 27 C 4.828578 7.190407 6.533783 10.545951 7.368356 28 C 6.071482 8.468476 7.877868 11.889553 8.744341 29 C 6.521393 8.911109 8.508776 12.909202 9.520849 30 C 5.827128 8.133577 7.910095 12.690158 9.048322 31 C 4.498370 6.781173 6.559820 11.433136 7.715608 32 H 7.053043 8.489850 7.715747 10.082058 8.016026 33 H 5.478099 7.200882 7.025650 11.449455 8.016910 34 H 2.482777 4.227582 3.215745 7.095352 3.812266 35 H 2.117394 4.259158 4.326081 9.775622 5.690797 36 H 3.479379 1.076109 2.206225 6.594896 2.931923 37 H 4.819047 2.724479 2.719836 4.572128 2.154523 38 H 6.849322 5.054359 4.634940 2.666106 3.396702 39 H 6.160539 5.871403 4.619229 2.667177 3.396754 40 H 3.758614 4.025431 2.675315 4.582255 2.143470 41 H 4.849661 7.106745 6.273829 9.814305 6.927417 42 H 7.578595 9.970686 9.580746 13.931895 10.589342 43 H 6.471891 8.681790 8.599893 13.561540 9.808845 44 H 3.048255 4.670173 4.602808 9.541535 5.746426 45 H 2.629239 3.932417 3.453368 7.858323 4.312659 46 H 2.745669 4.783699 4.144095 8.477804 5.018950 47 H 2.697520 4.521445 4.393426 9.378704 5.558720 48 H 3.426920 5.711390 5.375766 10.154727 6.477251 21 22 23 24 25 21 C 0.000000 22 C 1.381290 0.000000 23 C 2.404352 1.398305 0.000000 24 C 2.781806 2.420514 1.397238 0.000000 25 C 2.408569 2.782215 2.404660 1.382485 0.000000 26 C 8.006573 9.048239 9.006252 7.903025 6.692470 27 C 8.701101 9.616650 9.378779 8.159210 7.066213 28 C 10.078100 10.998294 10.742726 9.504580 8.431789 29 C 10.811914 11.829012 11.701961 10.523777 9.373693 30 C 10.268376 11.379338 11.413119 10.333401 9.101711 31 C 8.911707 10.042012 10.131059 9.101094 7.841897 32 H 8.907436 9.472771 9.219817 8.357608 7.719871 33 H 8.964206 10.017654 10.222145 9.404993 8.278663 34 H 5.146884 6.026186 5.851238 4.720894 3.540259 35 H 6.796976 8.060145 8.378397 7.515679 6.144080 36 H 2.915195 4.237261 5.263416 5.280354 4.285571 37 H 1.080818 2.127437 3.379463 3.862453 3.392318 38 H 2.140933 1.080171 2.150823 3.398249 3.862359 39 H 3.862036 3.398496 2.149917 1.080244 2.141916 40 H 3.385520 3.861965 3.385002 2.137702 1.079786 41 H 8.283328 9.086946 8.716195 7.439897 6.444355 42 H 11.886734 12.895159 12.742336 11.544559 10.413891 43 H 10.977378 12.138567 12.257549 11.228031 9.966479 44 H 6.690508 7.864545 8.211115 7.466164 6.220412 45 H 5.285303 6.336811 6.569979 5.818336 4.655587 46 H 6.373101 7.348078 7.217025 6.059336 4.838007 47 H 6.757187 7.900516 8.041307 7.071643 5.769357 48 H 7.785373 8.873354 8.856100 7.737061 6.466226 26 27 28 29 30 26 C 0.000000 27 C 1.390910 0.000000 28 C 2.398239 1.382424 0.000000 29 C 2.816808 2.424979 1.382149 0.000000 30 C 2.437464 2.783562 2.376946 1.387959 0.000000 31 C 1.389883 2.373327 2.711181 2.385682 1.380250 32 H 5.159582 5.161416 5.747096 6.300272 6.293008 33 H 3.365212 4.267683 4.693285 4.409030 3.528851 34 H 3.182310 3.590585 4.972283 5.854454 5.615360 35 H 2.707200 3.936646 4.874577 4.946286 4.034848 36 H 7.237541 8.259615 9.530928 9.938755 9.113191 37 H 8.304712 9.137226 10.496377 11.114588 10.447968 38 H 10.022817 10.638449 12.020871 12.819044 12.320834 39 H 8.129243 8.203401 9.500692 10.614256 10.563846 40 H 5.876403 6.129356 7.475944 8.472994 8.297607 41 H 2.141340 1.078106 2.141952 3.396417 3.861573 42 H 3.896143 3.395935 2.140044 1.079586 2.158563 43 H 3.400569 3.862855 3.371387 2.159408 1.079871 44 H 2.894972 4.192661 5.170967 5.231756 4.259068 45 H 3.444111 4.433181 5.669248 6.125342 5.452581 46 H 3.356688 3.609256 4.713677 5.481098 5.320148 47 H 3.996570 4.612562 5.523733 5.912851 5.447852 48 H 2.664242 3.040891 3.796304 4.213678 3.947871 31 32 33 34 35 31 C 0.000000 32 H 5.746085 0.000000 33 H 2.909125 4.151376 0.000000 34 H 4.417168 5.364917 5.226832 0.000000 35 H 2.800291 7.010098 4.398358 3.497002 0.000000 36 H 7.764208 9.338317 8.042591 5.263567 5.200051 37 H 9.073137 9.328934 9.017442 5.685584 6.817049 38 H 10.969052 10.273062 10.810968 7.051508 8.930817 39 H 9.403920 8.390396 9.790924 4.988275 8.045933 40 H 7.095124 7.219909 7.767312 2.731537 5.592802 41 H 3.358156 5.077428 4.965452 3.151955 4.413841 42 H 3.376658 6.987328 5.182678 6.903490 5.943901 43 H 2.129065 6.973491 3.764271 6.533075 4.526043 44 H 2.968101 5.150913 2.550506 3.532046 2.451830 45 H 4.131570 4.673035 3.713227 2.388474 3.252558 46 H 4.349464 7.438219 6.372875 2.564449 3.054010 47 H 4.501038 8.584832 6.685594 3.850403 2.512164 48 H 3.198054 7.609786 5.756840 3.664002 2.477711 36 37 38 39 40 36 H 0.000000 37 H 2.280438 0.000000 38 H 4.692997 2.452356 0.000000 39 H 6.293343 4.942655 4.289214 0.000000 40 H 4.756203 4.283858 4.942122 2.468284 0.000000 41 H 8.180183 8.831286 10.132852 7.379970 5.455858 42 H 10.993705 12.192914 13.889937 11.596374 9.493756 43 H 9.608782 11.071810 13.046022 11.512368 9.208422 44 H 5.533789 6.682526 8.662271 8.015844 5.816419 45 H 4.832276 5.456465 7.176737 6.354403 4.318730 46 H 5.799875 6.815281 8.371567 6.280815 3.956552 47 H 5.422735 6.951936 8.830186 7.480122 5.105122 48 H 6.714820 8.077008 9.864004 7.989968 5.619751 41 42 43 44 45 41 H 0.000000 42 H 4.276371 0.000000 43 H 4.940939 2.518380 0.000000 44 H 4.651809 6.241227 4.711381 0.000000 45 H 4.476388 7.182273 6.119138 1.768155 0.000000 46 H 3.371890 6.432805 6.183761 4.650322 4.327680 47 H 4.723885 6.816485 6.074333 4.769945 4.903491 48 H 3.321054 5.102847 4.702880 4.427359 4.775297 46 47 48 46 H 0.000000 47 H 1.770007 0.000000 48 H 1.768308 1.767363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389121 0.0703771 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 3134.1331563497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.0933197409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.006116 -0.000271 -0.000908 Rot= 1.000000 -0.000035 0.000037 -0.000169 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2242 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1273 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508363 A.U. after 9 cycles NFock= 9 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 -0.000002152 0.000016765 0.000087525 2 9 0.000008610 0.000012874 -0.000006067 3 9 -0.000076256 0.000039454 0.000054743 4 8 -0.000097172 -0.000026062 -0.000028925 5 7 -0.000148993 -0.000202342 0.000012596 6 7 -0.000035103 0.000158444 -0.000091511 7 7 -0.000088378 -0.000118511 0.000043546 8 7 0.000050655 -0.000064758 -0.000056327 9 7 0.000018499 -0.000035311 0.000076938 10 6 0.000272897 -0.000013927 0.000062704 11 6 0.000001002 0.000123348 -0.000066167 12 6 0.000006106 0.000158770 0.000012061 13 6 0.000227244 -0.000127054 0.000090723 14 6 -0.000184121 -0.000047455 0.000005360 15 6 0.000006943 0.000010626 -0.000027543 16 6 0.000055388 -0.000018143 0.000019899 17 6 -0.000003379 0.000025553 0.000052257 18 6 -0.000073440 0.000052227 -0.000017243 19 6 -0.000060458 0.000067790 -0.000177229 20 6 -0.000067611 0.000052509 -0.000025166 21 6 -0.000034159 -0.000024444 0.000123846 22 6 -0.000146468 0.000076646 0.000042926 23 6 0.000069604 -0.000053159 0.000043563 24 6 0.000020108 0.000002487 -0.000104316 25 6 0.000164529 -0.000046552 -0.000020941 26 6 0.000002129 0.000094948 0.000032997 27 6 0.000000456 0.000022527 0.000000307 28 6 0.000165926 -0.000098084 -0.000154635 29 6 -0.000082693 0.000069234 0.000070915 30 6 0.000007495 0.000033415 -0.000034399 31 6 0.000007956 -0.000089136 -0.000041905 32 1 0.000021128 -0.000002483 0.000004387 33 1 0.000008495 -0.000007044 0.000050849 34 1 0.000004939 0.000075613 -0.000040797 35 1 0.000001488 -0.000085918 0.000015090 36 1 -0.000026815 0.000008453 0.000007027 37 1 0.000014933 -0.000045167 0.000028846 38 1 -0.000038203 0.000011524 0.000008423 39 1 0.000013880 -0.000005524 -0.000041118 40 1 0.000017639 -0.000021798 0.000013746 41 1 -0.000015696 -0.000006276 0.000009279 42 1 0.000008794 -0.000002591 -0.000018727 43 1 0.000003365 -0.000003353 -0.000000897 44 1 0.000000622 -0.000055673 0.000017220 45 1 -0.000033207 0.000032255 -0.000004931 46 1 -0.000000043 0.000004245 0.000007885 47 1 0.000033564 0.000049320 -0.000001153 48 1 -0.000000047 0.000001736 -0.000035662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272897 RMS 0.000069918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176622 RMS 0.000042938 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= -1.12D-05 DEPred=-9.56D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 3.5676D-01 1.0128D-01 Trust test= 1.17D+00 RLast= 3.38D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00315 0.00354 0.00392 0.00755 0.01048 Eigenvalues --- 0.01069 0.01248 0.01351 0.01671 0.01729 Eigenvalues --- 0.01748 0.01793 0.01846 0.01971 0.02079 Eigenvalues --- 0.02118 0.02123 0.02184 0.02192 0.02221 Eigenvalues --- 0.02226 0.02228 0.02242 0.02256 0.02262 Eigenvalues --- 0.02265 0.02278 0.02282 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02389 0.02459 0.02522 Eigenvalues --- 0.02548 0.02592 0.03673 0.04571 0.04979 Eigenvalues --- 0.05184 0.05453 0.05600 0.05633 0.05699 Eigenvalues --- 0.05944 0.07094 0.08050 0.09623 0.12811 Eigenvalues --- 0.15821 0.15843 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16076 0.16090 0.17249 Eigenvalues --- 0.18797 0.19338 0.21247 0.21998 0.22380 Eigenvalues --- 0.22470 0.22949 0.23396 0.23528 0.23724 Eigenvalues --- 0.23844 0.24487 0.24604 0.24900 0.24998 Eigenvalues --- 0.24999 0.25000 0.25040 0.25825 0.26431 Eigenvalues --- 0.27007 0.29315 0.29513 0.30058 0.30856 Eigenvalues --- 0.31145 0.33476 0.34775 0.34901 0.34977 Eigenvalues --- 0.35033 0.35087 0.35155 0.35383 0.35838 Eigenvalues --- 0.35946 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36218 0.36272 0.36384 0.36476 0.37208 Eigenvalues --- 0.38374 0.39581 0.41316 0.42178 0.42914 Eigenvalues --- 0.43513 0.44245 0.44743 0.46075 0.46650 Eigenvalues --- 0.47186 0.47313 0.47489 0.47869 0.47964 Eigenvalues --- 0.48397 0.48849 0.49052 0.50073 0.52825 Eigenvalues --- 0.53093 0.53578 0.54525 0.56574 0.60246 Eigenvalues --- 0.64303 0.67009 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.80555703D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97896 0.07758 0.18724 -0.00054 -0.20643 RFO-DIIS coefs: 0.00096 -0.04557 0.00779 Iteration 1 RMS(Cart)= 0.00438251 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27290 0.00008 -0.00035 0.00054 0.00019 3.27309 R2 3.23634 -0.00004 0.00030 -0.00037 -0.00008 3.23626 R3 2.56358 -0.00001 0.00036 -0.00026 0.00009 2.56368 R4 2.53814 -0.00010 -0.00037 -0.00002 -0.00038 2.53775 R5 2.65349 -0.00011 -0.00031 -0.00017 -0.00049 2.65301 R6 1.83655 -0.00007 -0.00015 -0.00007 -0.00023 1.83632 R7 2.54824 0.00008 -0.00036 0.00047 0.00011 2.54835 R8 2.53837 0.00004 0.00047 -0.00024 0.00022 2.53860 R9 2.72413 -0.00003 -0.00048 0.00014 -0.00034 2.72379 R10 2.49218 -0.00002 0.00003 -0.00005 -0.00002 2.49216 R11 2.56252 0.00004 -0.00021 0.00024 0.00002 2.56255 R12 2.49006 0.00002 -0.00064 0.00051 -0.00013 2.48993 R13 2.45883 -0.00001 -0.00003 -0.00000 -0.00003 2.45880 R14 2.60050 0.00004 -0.00019 0.00026 0.00007 2.60057 R15 2.19042 0.00008 -0.00017 0.00019 0.00002 2.19044 R16 2.03579 0.00002 -0.00012 0.00017 0.00004 2.03583 R17 2.03581 -0.00002 0.00003 -0.00008 -0.00005 2.03576 R18 2.92449 0.00008 -0.00016 0.00036 0.00020 2.92469 R19 2.05333 -0.00003 0.00022 -0.00025 -0.00003 2.05331 R20 2.05497 -0.00002 0.00024 -0.00024 0.00000 2.05497 R21 2.94828 0.00015 -0.00071 0.00137 0.00066 2.94895 R22 2.86622 0.00011 -0.00031 0.00073 0.00042 2.86664 R23 2.88963 -0.00001 0.00002 -0.00008 -0.00006 2.88957 R24 2.83348 0.00007 -0.00045 0.00062 0.00018 2.83365 R25 2.05963 -0.00006 0.00025 -0.00042 -0.00017 2.05947 R26 2.05654 0.00000 -0.00003 0.00002 -0.00000 2.05653 R27 2.05704 -0.00005 0.00019 -0.00035 -0.00016 2.05688 R28 2.05690 0.00003 -0.00009 0.00020 0.00011 2.05701 R29 2.58364 0.00000 0.00009 -0.00005 0.00004 2.58368 R30 2.03355 0.00002 -0.00010 0.00014 0.00004 2.03359 R31 2.77044 -0.00002 0.00012 -0.00015 -0.00003 2.77041 R32 2.69768 -0.00010 0.00038 -0.00059 -0.00022 2.69746 R33 2.64257 0.00011 -0.00032 0.00054 0.00022 2.64279 R34 2.64142 0.00016 -0.00047 0.00080 0.00033 2.64175 R35 2.61026 -0.00010 0.00012 -0.00037 -0.00026 2.61000 R36 2.04245 -0.00002 0.00010 -0.00015 -0.00004 2.04241 R37 2.64241 0.00016 -0.00043 0.00078 0.00035 2.64276 R38 2.04123 0.00002 -0.00000 0.00006 0.00006 2.04129 R39 2.64040 0.00008 -0.00032 0.00044 0.00012 2.64051 R40 2.61252 -0.00010 0.00020 -0.00042 -0.00022 2.61229 R41 2.04136 0.00003 -0.00004 0.00015 0.00010 2.04147 R42 2.04050 -0.00001 0.00002 -0.00006 -0.00004 2.04046 R43 2.62844 0.00005 -0.00027 0.00035 0.00008 2.62852 R44 2.62650 -0.00001 0.00009 -0.00005 0.00004 2.62654 R45 2.61240 0.00007 -0.00007 0.00028 0.00021 2.61261 R46 2.03733 -0.00000 0.00001 -0.00002 -0.00002 2.03731 R47 2.61188 0.00006 -0.00018 0.00029 0.00011 2.61199 R48 2.62286 -0.00004 0.00012 -0.00019 -0.00007 2.62279 R49 2.04012 0.00002 -0.00006 0.00011 0.00005 2.04017 R50 2.60829 0.00002 -0.00016 0.00015 -0.00001 2.60828 R51 2.04066 -0.00000 0.00004 -0.00004 -0.00000 2.04066 A1 1.56170 0.00004 -0.00026 0.00043 0.00017 1.56187 A2 1.85725 -0.00005 0.00090 -0.00107 -0.00017 1.85707 A3 1.91604 -0.00010 0.00049 -0.00092 -0.00043 1.91560 A4 2.12591 0.00000 -0.00024 0.00044 0.00019 2.12611 A5 2.23857 0.00010 -0.00024 0.00055 0.00031 2.23888 A6 1.78353 0.00017 -0.00118 0.00192 0.00075 1.78428 A7 1.78460 0.00013 -0.00077 0.00142 0.00065 1.78525 A8 1.95862 -0.00004 0.00028 -0.00038 -0.00010 1.95852 A9 2.01293 -0.00018 0.00132 -0.00215 -0.00083 2.01210 A10 2.12065 0.00009 -0.00072 0.00110 0.00038 2.12102 A11 2.14958 0.00009 -0.00060 0.00105 0.00045 2.15003 A12 1.92764 -0.00003 0.00014 -0.00027 -0.00013 1.92751 A13 2.13854 -0.00001 0.00047 -0.00046 0.00001 2.13854 A14 2.21695 0.00004 -0.00060 0.00072 0.00011 2.21706 A15 1.97237 -0.00002 0.00070 -0.00070 -0.00000 1.97236 A16 1.87931 0.00006 -0.00049 0.00114 0.00065 1.87996 A17 1.88386 -0.00002 0.00018 -0.00021 -0.00003 1.88383 A18 1.93146 -0.00001 -0.00039 0.00013 -0.00026 1.93120 A19 1.89554 0.00001 -0.00046 0.00037 -0.00009 1.89545 A20 1.89964 -0.00002 0.00049 -0.00076 -0.00027 1.89937 A21 1.91454 0.00002 -0.00006 0.00033 0.00027 1.91480 A22 1.92851 -0.00002 -0.00054 0.00021 -0.00033 1.92818 A23 1.86624 -0.00001 -0.00009 -0.00007 -0.00017 1.86607 A24 1.90109 -0.00001 -0.00006 0.00009 0.00004 1.90113 A25 1.93986 -0.00001 0.00065 -0.00093 -0.00029 1.93957 A26 1.91367 0.00002 0.00010 0.00037 0.00047 1.91414 A27 1.94170 -0.00007 0.00016 -0.00074 -0.00058 1.94112 A28 1.91787 -0.00003 -0.00082 0.00050 -0.00031 1.91756 A29 1.87877 0.00006 -0.00002 0.00064 0.00062 1.87939 A30 1.91534 0.00010 -0.00051 0.00102 0.00051 1.91584 A31 1.91237 -0.00002 0.00069 -0.00083 -0.00014 1.91223 A32 1.89695 -0.00003 0.00053 -0.00062 -0.00009 1.89686 A33 1.91731 -0.00001 -0.00029 0.00011 -0.00018 1.91713 A34 1.92757 -0.00003 0.00054 -0.00065 -0.00011 1.92746 A35 1.92836 0.00002 -0.00018 0.00034 0.00016 1.92853 A36 1.89898 0.00002 -0.00002 0.00012 0.00010 1.89908 A37 1.89640 -0.00000 -0.00030 0.00025 -0.00005 1.89635 A38 1.89457 0.00000 0.00024 -0.00016 0.00008 1.89465 A39 1.98560 -0.00002 0.00014 -0.00024 -0.00010 1.98550 A40 2.14930 0.00000 0.00055 -0.00029 0.00026 2.14956 A41 2.14824 0.00002 -0.00067 0.00053 -0.00014 2.14810 A42 1.92923 -0.00005 0.00031 -0.00056 -0.00025 1.92899 A43 2.10736 0.00001 -0.00021 0.00011 -0.00011 2.10725 A44 2.24641 0.00005 -0.00008 0.00045 0.00036 2.24677 A45 1.98957 0.00008 -0.00047 0.00075 0.00027 1.98984 A46 2.08573 -0.00007 0.00006 -0.00046 -0.00039 2.08534 A47 2.20784 -0.00001 0.00041 -0.00029 0.00012 2.20796 A48 2.11548 0.00000 0.00034 -0.00022 0.00011 2.11560 A49 2.09173 -0.00003 0.00010 -0.00026 -0.00016 2.09157 A50 2.07597 0.00003 -0.00044 0.00049 0.00005 2.07602 A51 2.10821 -0.00003 0.00025 -0.00033 -0.00008 2.10813 A52 2.09704 0.00006 -0.00026 0.00067 0.00041 2.09745 A53 2.07782 -0.00003 0.00000 -0.00033 -0.00033 2.07749 A54 2.09028 -0.00002 0.00037 -0.00037 -0.00001 2.09028 A55 2.10092 -0.00003 0.00032 -0.00048 -0.00016 2.10076 A56 2.09195 0.00005 -0.00069 0.00085 0.00017 2.09212 A57 2.09383 -0.00002 0.00032 -0.00031 0.00002 2.09384 A58 2.09567 -0.00005 0.00043 -0.00056 -0.00013 2.09554 A59 2.09368 0.00007 -0.00075 0.00087 0.00011 2.09380 A60 2.09057 -0.00005 0.00053 -0.00065 -0.00011 2.09046 A61 2.09194 0.00006 -0.00067 0.00087 0.00020 2.09215 A62 2.10067 -0.00001 0.00013 -0.00022 -0.00009 2.10058 A63 2.10763 0.00000 0.00005 -0.00001 0.00004 2.10767 A64 2.08122 0.00003 -0.00034 0.00049 0.00015 2.08137 A65 2.09431 -0.00003 0.00029 -0.00048 -0.00019 2.09412 A66 2.10280 0.00002 -0.00062 0.00048 -0.00014 2.10266 A67 2.13515 0.00003 0.00028 0.00001 0.00029 2.13544 A68 2.04522 -0.00005 0.00034 -0.00049 -0.00015 2.04507 A69 2.08930 0.00003 -0.00013 0.00033 0.00020 2.08950 A70 2.09011 -0.00003 -0.00016 -0.00017 -0.00033 2.08978 A71 2.10378 -0.00000 0.00028 -0.00015 0.00013 2.10390 A72 2.06903 0.00003 0.00010 0.00012 0.00022 2.06925 A73 2.07432 0.00002 -0.00008 0.00015 0.00007 2.07439 A74 2.13984 -0.00005 -0.00002 -0.00027 -0.00029 2.13955 A75 2.06300 0.00002 0.00007 0.00010 0.00017 2.06316 A76 2.09897 -0.00002 -0.00019 -0.00005 -0.00024 2.09873 A77 2.12121 -0.00000 0.00011 -0.00004 0.00007 2.12128 A78 2.07767 -0.00000 0.00005 -0.00007 -0.00002 2.07765 A79 2.12223 -0.00000 0.00011 -0.00007 0.00003 2.12226 A80 2.08328 0.00000 -0.00016 0.00015 -0.00002 2.08326 A81 2.07443 -0.00001 0.00034 -0.00024 0.00010 2.07453 A82 2.05723 -0.00003 0.00000 -0.00021 -0.00021 2.05703 A83 2.15133 0.00004 -0.00032 0.00041 0.00009 2.15142 A84 3.14188 -0.00009 -0.00063 -0.00838 -0.00902 3.13286 A85 3.14214 0.00001 -0.00036 0.00205 0.00169 3.14382 D1 0.00059 -0.00001 -0.00106 0.00056 -0.00050 0.00009 D2 3.13185 0.00001 0.00061 0.00095 0.00157 3.13342 D3 0.00552 0.00001 0.00074 -0.00033 0.00041 0.00593 D4 -3.11694 0.00000 0.00001 -0.00006 -0.00005 -3.11699 D5 1.22676 -0.00002 0.00089 -0.00223 -0.00134 1.22542 D6 -0.86943 -0.00002 0.00134 -0.00269 -0.00135 -0.87077 D7 -2.95108 -0.00003 0.00158 -0.00321 -0.00163 -2.95272 D8 0.00661 -0.00001 0.00018 -0.00065 -0.00046 0.00614 D9 3.07589 0.00001 0.00022 0.00029 0.00051 3.07641 D10 -0.00851 0.00001 -0.00011 0.00060 0.00049 -0.00802 D11 -3.13911 0.00003 -0.00101 0.00208 0.00108 -3.13803 D12 -3.07183 -0.00000 -0.00015 -0.00040 -0.00056 -3.07239 D13 0.08076 0.00001 -0.00105 0.00108 0.00003 0.08078 D14 -1.36656 0.00003 0.00274 -0.00003 0.00271 -1.36385 D15 2.77810 0.00001 0.00312 -0.00054 0.00258 2.78068 D16 0.72994 0.00001 0.00271 -0.00014 0.00257 0.73251 D17 1.68835 0.00004 0.00281 0.00103 0.00384 1.69220 D18 -0.45018 0.00002 0.00320 0.00052 0.00372 -0.44646 D19 -2.49834 0.00003 0.00279 0.00092 0.00371 -2.49463 D20 -0.00283 0.00001 -0.00022 0.00052 0.00031 -0.00253 D21 3.13062 0.00000 0.00004 0.00002 0.00006 3.13068 D22 -0.00202 -0.00000 0.00016 -0.00018 -0.00003 -0.00205 D23 -3.13533 0.00000 -0.00010 0.00033 0.00023 -3.13510 D24 0.00620 -0.00000 -0.00003 -0.00025 -0.00028 0.00593 D25 3.13618 -0.00002 0.00093 -0.00182 -0.00089 3.13529 D26 -0.00656 0.00000 0.00107 -0.00062 0.00044 -0.00612 D27 -3.13783 -0.00001 -0.00061 -0.00101 -0.00162 -3.13945 D28 0.01107 0.00000 -0.00049 0.00037 -0.00012 0.01095 D29 -3.14012 -0.00000 -0.00006 0.00005 -0.00002 -3.14014 D30 1.24165 -0.00004 -0.00219 -0.00158 -0.00377 1.23788 D31 -2.92873 -0.00005 -0.00292 -0.00106 -0.00398 -2.93271 D32 -0.81847 -0.00003 -0.00243 -0.00113 -0.00356 -0.82203 D33 -2.93238 0.00002 -0.00261 -0.00051 -0.00312 -2.93550 D34 -0.81957 0.00000 -0.00335 0.00001 -0.00334 -0.82291 D35 1.29069 0.00002 -0.00285 -0.00006 -0.00291 1.28778 D36 -0.84815 -0.00001 -0.00254 -0.00112 -0.00366 -0.85181 D37 1.26466 -0.00002 -0.00328 -0.00061 -0.00388 1.26078 D38 -2.90827 -0.00000 -0.00278 -0.00067 -0.00345 -2.91172 D39 -0.97752 -0.00002 0.00230 -0.00119 0.00111 -0.97640 D40 1.14725 0.00003 0.00120 -0.00005 0.00115 1.14840 D41 -3.07291 0.00001 0.00137 -0.00014 0.00123 -3.07167 D42 -3.08175 -0.00003 0.00275 -0.00178 0.00096 -3.08079 D43 -0.95699 0.00002 0.00164 -0.00064 0.00100 -0.95599 D44 1.10604 0.00000 0.00182 -0.00073 0.00109 1.10713 D45 1.07520 -0.00003 0.00192 -0.00092 0.00100 1.07620 D46 -3.08322 0.00002 0.00082 0.00022 0.00104 -3.08218 D47 -1.02019 0.00000 0.00100 0.00012 0.00112 -1.01907 D48 0.08218 -0.00001 -0.00262 0.00267 0.00005 0.08222 D49 -3.06524 -0.00003 -0.00176 0.00174 -0.00002 -3.06526 D50 2.17129 -0.00000 -0.00239 0.00249 0.00011 2.17140 D51 -0.97613 -0.00001 -0.00153 0.00157 0.00004 -0.97609 D52 -2.00905 -0.00000 -0.00198 0.00226 0.00028 -2.00877 D53 1.12672 -0.00001 -0.00112 0.00133 0.00021 1.12693 D54 1.01661 -0.00001 -0.00201 0.00228 0.00027 1.01688 D55 3.11137 -0.00001 -0.00189 0.00209 0.00020 3.11157 D56 -1.07544 -0.00001 -0.00135 0.00169 0.00034 -1.07510 D57 -1.10962 0.00002 -0.00074 0.00144 0.00070 -1.10892 D58 0.98513 0.00001 -0.00061 0.00125 0.00064 0.98577 D59 3.08151 0.00001 -0.00007 0.00085 0.00077 3.08228 D60 3.09199 0.00001 -0.00150 0.00208 0.00059 3.09257 D61 -1.09644 0.00000 -0.00137 0.00189 0.00052 -1.09592 D62 0.99994 0.00000 -0.00083 0.00149 0.00066 1.00059 D63 2.30513 0.00000 -0.00278 -0.00210 -0.00488 2.30025 D64 -0.84776 0.00002 -0.00095 -0.00167 -0.00262 -0.85038 D65 -1.83764 -0.00005 -0.00346 -0.00201 -0.00548 -1.84312 D66 1.29266 -0.00003 -0.00163 -0.00159 -0.00322 1.28944 D67 0.25337 -0.00003 -0.00261 -0.00279 -0.00540 0.24797 D68 -2.89951 -0.00001 -0.00078 -0.00236 -0.00314 -2.90265 D69 -0.01042 -0.00001 -0.00031 0.00006 -0.00026 -0.01068 D70 3.14156 -0.00000 -0.00077 0.00041 -0.00036 3.14120 D71 3.11010 -0.00000 0.00048 -0.00024 0.00024 3.11034 D72 -0.02110 0.00000 0.00003 0.00011 0.00013 -0.02097 D73 2.91065 0.00006 0.00281 0.00493 0.00775 2.91840 D74 -0.23036 0.00005 0.00301 0.00477 0.00778 -0.22258 D75 -0.24185 0.00005 0.00329 0.00457 0.00786 -0.23399 D76 2.90033 0.00005 0.00349 0.00441 0.00790 2.90823 D77 3.13436 0.00000 0.00038 0.00014 0.00052 3.13488 D78 -0.02394 0.00001 0.00014 0.00097 0.00111 -0.02283 D79 -0.00781 0.00001 0.00018 0.00030 0.00048 -0.00733 D80 3.11708 0.00002 -0.00006 0.00114 0.00107 3.11815 D81 -3.13745 -0.00001 -0.00026 -0.00027 -0.00053 -3.13798 D82 -0.00301 -0.00000 -0.00015 -0.00025 -0.00040 -0.00340 D83 0.00471 -0.00001 -0.00006 -0.00043 -0.00050 0.00422 D84 3.13916 -0.00001 0.00005 -0.00041 -0.00036 3.13880 D85 0.00554 -0.00000 -0.00019 0.00007 -0.00012 0.00543 D86 3.13853 0.00000 -0.00023 0.00035 0.00012 3.13865 D87 -3.11953 -0.00001 0.00005 -0.00076 -0.00071 -3.12024 D88 0.01346 -0.00001 0.00001 -0.00048 -0.00047 0.01299 D89 3.13870 -0.00000 0.00002 -0.00006 -0.00004 3.13866 D90 -0.00011 -0.00000 0.00008 -0.00032 -0.00024 -0.00035 D91 0.00567 -0.00000 0.00006 -0.00033 -0.00028 0.00539 D92 -3.13314 -0.00001 0.00012 -0.00059 -0.00048 -3.13362 D93 3.14144 -0.00000 0.00010 -0.00007 0.00003 3.14147 D94 0.00255 -0.00000 -0.00013 0.00008 -0.00005 0.00250 D95 -0.00294 0.00000 0.00004 0.00019 0.00023 -0.00271 D96 3.14136 0.00000 -0.00019 0.00034 0.00015 3.14151 D97 0.00060 0.00000 -0.00005 0.00019 0.00014 0.00074 D98 -3.13380 0.00000 -0.00016 0.00016 0.00001 -3.13379 D99 3.13947 0.00000 0.00018 0.00004 0.00023 3.13970 D100 0.00508 0.00000 0.00007 0.00001 0.00009 0.00517 D101 3.13358 -0.00000 0.00049 -0.00051 -0.00001 3.13357 D102 -0.01165 0.00000 -0.00049 0.00053 0.00004 -0.01161 D103 -0.00248 0.00001 -0.00032 0.00037 0.00005 -0.00243 D104 3.13548 0.00001 -0.00130 0.00140 0.00010 3.13558 D105 0.02929 0.00001 -0.00122 0.00189 0.00067 0.02996 D106 -3.13361 -0.00000 -0.00021 -0.00019 -0.00040 -3.13401 D107 -3.11795 -0.00000 -0.00039 0.00100 0.00061 -3.11734 D108 0.00234 -0.00002 0.00061 -0.00109 -0.00047 0.00187 D109 -3.14112 -0.00000 0.00021 -0.00012 0.00008 -3.14104 D110 -0.00119 0.00001 -0.00014 0.00057 0.00042 -0.00077 D111 0.00414 -0.00001 0.00120 -0.00116 0.00003 0.00417 D112 -3.13912 0.00000 0.00084 -0.00047 0.00037 -3.13874 D113 -3.13822 -0.00000 -0.00001 -0.00013 -0.00014 -3.13836 D114 -0.00230 0.00000 -0.00047 0.00054 0.00007 -0.00223 D115 0.00504 -0.00001 0.00034 -0.00082 -0.00048 0.00456 D116 3.14096 -0.00000 -0.00012 -0.00016 -0.00027 3.14069 D117 -0.00507 0.00000 -0.00006 0.00012 0.00006 -0.00501 D118 3.13289 0.00001 -0.00026 0.00036 0.00010 3.13300 D119 -3.14092 -0.00000 0.00040 -0.00055 -0.00015 -3.14107 D120 -0.00296 -0.00000 0.00021 -0.00031 -0.00011 -0.00306 D121 3.12198 -0.00000 0.00057 -0.00122 -0.00065 3.12133 D122 0.00149 0.00001 -0.00043 0.00084 0.00042 0.00191 D123 -0.01607 -0.00001 0.00076 -0.00145 -0.00069 -0.01676 D124 -3.13656 0.00001 -0.00024 0.00061 0.00038 -3.13618 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.019510 0.000006 NO RMS Displacement 0.004383 0.000004 NO Predicted change in Energy=-2.757658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903588 8.090586 6.698489 2 9 0 -1.711589 11.024964 3.031335 3 9 0 2.317460 9.189779 -0.078841 4 8 0 1.179735 8.321309 4.482734 5 7 0 1.078068 11.283524 4.988388 6 7 0 2.356734 11.069967 5.359789 7 7 0 2.171517 13.015220 4.225147 8 7 0 -0.477149 7.325268 6.509581 9 7 0 3.567415 4.014915 12.038891 10 6 0 2.968574 12.135385 4.880462 11 6 0 0.989118 12.440179 4.310988 12 6 0 0.042036 10.313039 5.238075 13 6 0 0.062547 9.134617 4.234972 14 6 0 -1.255533 8.313960 4.391154 15 6 0 -1.252767 7.084230 3.482369 16 6 0 -1.425054 7.888947 5.819140 17 6 0 -2.170924 7.366125 8.066409 18 6 0 -0.875353 7.025949 7.792415 19 6 0 2.819775 4.525837 11.315302 20 6 0 0.071556 6.386845 8.711206 21 6 0 -0.191790 6.305183 10.082259 22 6 0 0.702912 5.694096 10.938805 23 6 0 1.890339 5.155185 10.433465 24 6 0 2.167184 5.236081 9.066257 25 6 0 1.262777 5.846743 8.217683 26 6 0 0.187455 9.633440 2.807828 27 6 0 1.219110 9.182904 1.990846 28 6 0 1.312616 9.640560 0.689612 29 6 0 0.412812 10.540737 0.150608 30 6 0 -0.618208 11.000892 0.957813 31 6 0 -0.708833 10.541248 2.256114 32 1 0 4.026776 12.285696 5.015459 33 1 0 0.056751 12.812499 3.920349 34 1 0 1.008582 7.869362 5.325781 35 1 0 -2.085566 8.966120 4.120145 36 1 0 -2.728469 7.217163 8.974709 37 1 0 -1.096389 6.735280 10.488257 38 1 0 0.493886 5.637244 11.997067 39 1 0 3.084942 4.819343 8.677549 40 1 0 1.469924 5.904739 7.159563 41 1 0 1.941088 8.482336 2.378463 42 1 0 0.522199 10.873727 -0.870527 43 1 0 -1.346891 11.710633 0.595311 44 1 0 -0.912271 10.831252 5.200983 45 1 0 0.187990 9.917795 6.240576 46 1 0 -0.396776 6.454136 3.716022 47 1 0 -2.163617 6.505303 3.623538 48 1 0 -1.190471 7.382672 2.437416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845561 0.000000 3 F 8.625530 5.410577 0.000000 4 O 4.651487 4.216168 4.780860 0.000000 5 N 5.382647 3.417470 5.621091 3.006783 0.000000 6 N 6.191916 4.687748 5.754593 3.116035 1.348530 7 N 7.491738 4.523806 5.760175 4.804455 2.185620 8 N 2.551275 5.225877 7.395508 2.800977 4.516694 9 N 9.327641 12.575562 13.235597 9.018956 10.427806 10 C 7.358526 5.153274 5.804759 4.231466 2.076374 11 C 6.306527 3.306685 5.621405 4.126854 1.343367 12 C 3.968477 2.907188 5.891423 2.414930 1.441370 13 C 3.994606 2.858271 4.867921 1.403911 2.493335 14 C 2.844253 3.067025 5.789145 2.437001 3.823702 15 C 3.752517 3.992910 5.464620 2.906572 5.033384 16 C 1.732044 4.205778 7.105262 2.959366 4.298712 17 C 1.712555 6.240999 9.477151 4.998201 5.947788 18 C 2.538476 6.273699 8.765436 4.105524 5.459429 19 C 8.171859 11.462811 12.321979 7.986196 9.419646 20 C 3.975581 7.546701 9.495548 4.780186 6.232969 21 C 4.689500 8.619841 10.856573 6.107416 7.234912 22 C 6.060551 9.837482 11.671121 6.986448 8.172510 23 C 6.748952 10.110377 11.268050 6.777942 8.238033 24 C 6.282297 9.218261 9.964292 5.612697 7.374738 25 C 4.970048 7.909427 9.006695 4.481095 6.326220 26 C 5.203094 2.364882 3.614777 2.347684 2.875902 27 C 6.352299 3.614527 2.343080 2.636930 3.663025 28 C 7.502359 4.067684 1.342921 4.018191 4.608016 29 C 7.737991 3.611945 2.346363 4.927611 4.939475 30 C 6.829950 2.344261 3.601795 4.778895 4.382096 31 C 5.527874 1.356639 4.054249 3.667786 3.348030 32 H 8.274145 6.201212 6.201480 4.909766 3.114476 33 H 6.227209 2.666956 5.850507 4.663493 2.126396 34 H 4.151908 4.756222 5.715470 0.971740 3.431497 35 H 2.843163 2.358857 6.088362 3.348051 4.016564 36 H 2.444322 7.131416 10.550800 6.055662 6.849509 37 H 4.411934 8.624706 11.372884 6.615326 7.460788 38 H 6.755490 10.689996 12.719020 8.008732 9.019054 39 H 7.104942 9.664170 9.816521 5.787059 7.708638 40 H 4.911021 7.306231 7.994016 3.617932 5.813681 41 H 6.502843 4.498139 2.584661 2.243556 3.924687 42 H 8.761957 4.498579 2.585617 5.966959 5.899475 43 H 7.264767 2.556826 4.498517 5.743119 5.036067 44 H 3.703933 2.320303 6.403291 3.345472 2.052120 45 H 3.620253 3.890174 6.708180 2.573390 2.055586 46 H 4.225776 4.805206 5.408494 2.561166 5.207405 47 H 3.537796 4.580652 6.402661 3.900526 5.933189 48 H 4.646790 3.727009 4.680039 3.268370 5.183664 6 7 8 9 10 6 N 0.000000 7 N 2.259586 0.000000 8 N 4.834841 6.679044 0.000000 9 N 9.790297 12.000360 7.608562 0.000000 10 C 1.318794 1.356041 6.137122 10.841760 0.000000 11 C 2.201782 1.317615 5.757263 11.719778 2.082174 12 C 2.438356 3.586432 3.288321 9.916944 3.466043 13 C 3.205322 4.416665 2.956157 9.969785 4.226850 14 C 4.645676 5.820144 2.463965 10.011519 5.717149 15 C 5.695551 6.888692 3.134277 10.289263 6.729677 16 C 4.963045 6.461796 1.301140 8.866690 6.182016 17 C 6.445458 8.094712 2.300925 7.742077 7.701334 18 C 5.719977 7.607902 1.376161 6.843762 7.025780 19 C 8.860484 11.079719 6.465406 1.159133 9.966671 20 C 6.195616 8.274655 2.455375 5.377786 7.490863 21 C 7.176341 9.214965 3.726397 4.817194 8.428396 22 C 7.922155 10.041357 4.865315 3.497888 9.128360 23 C 7.806687 10.020101 5.070614 2.586542 8.984522 24 C 6.914337 9.162498 4.230105 3.505489 8.109470 25 C 6.053625 8.255496 2.851489 4.823753 7.320779 26 C 3.644432 4.169140 4.412747 11.322742 4.276700 27 C 4.025540 4.537161 5.171757 11.540618 4.486385 28 C 4.994390 4.962464 6.514282 12.866163 5.150686 29 C 5.585202 5.081140 7.181073 13.923691 5.607704 30 C 5.313421 4.745056 6.659748 13.751859 5.435003 31 C 4.394319 4.277154 5.337432 12.513275 4.790803 32 H 2.094182 2.144478 6.864662 10.860269 1.077315 33 H 3.224645 2.146214 6.090885 12.475296 3.139907 34 H 3.473117 5.389218 1.976061 8.152928 4.715807 35 H 5.069213 5.876137 3.314936 10.916830 6.013872 36 H 7.332874 8.954645 3.340207 7.699466 8.567851 37 H 7.550812 9.452164 4.069571 5.617466 8.782507 38 H 8.777138 10.846738 5.822786 3.475670 9.949673 39 H 7.113938 9.371800 4.865001 3.489772 8.243536 40 H 5.541227 7.724117 2.496292 5.637264 6.801559 41 H 3.969496 4.900039 4.924714 10.766925 4.545382 42 H 6.497758 5.768201 8.249621 14.932171 6.375767 43 H 6.068570 5.220809 7.413937 14.640014 6.096406 44 H 3.281554 3.902784 3.767450 10.643638 4.106636 45 H 2.608973 4.194088 2.689976 8.937839 3.807790 46 H 5.620470 7.064217 2.927336 9.535972 6.705079 47 H 6.654645 7.844383 3.441767 10.481648 7.721209 48 H 5.892289 6.798863 4.134568 11.232436 6.771588 11 12 13 14 15 11 C 0.000000 12 C 2.506228 0.000000 13 C 3.433810 1.547681 0.000000 14 C 4.697933 2.529284 1.560515 0.000000 15 C 5.865053 3.896694 2.549617 1.529095 0.000000 16 C 5.368097 2.892441 2.504844 1.499506 2.477448 17 C 7.059397 4.645532 4.774502 3.904335 4.683577 18 C 6.701528 4.262771 4.240464 3.656786 4.326931 19 C 10.726069 8.839696 8.886745 8.882671 9.191616 20 C 7.539675 5.241995 5.252333 4.913022 5.438833 21 C 8.505310 6.291558 6.500858 6.128247 6.729869 22 C 9.461475 7.366798 7.562317 7.319216 7.832981 23 C 9.558665 7.550613 7.589336 7.508921 7.868803 24 C 8.712029 6.704232 6.555105 6.560863 6.803788 25 C 7.668805 5.506003 5.302137 5.203015 5.502957 26 C 3.283281 2.527667 1.516959 2.515982 3.004616 27 C 4.005721 3.634172 2.525088 3.555334 3.569208 28 C 4.588777 4.770232 3.793181 4.696453 4.573347 29 C 4.609639 5.106040 4.333808 5.071898 5.081558 30 C 3.987333 4.385169 3.832255 4.406089 4.702796 31 C 3.272840 3.083500 2.547452 3.133383 3.708171 32 H 3.122101 4.451863 5.123823 6.638316 7.568301 33 H 1.077279 2.825583 3.691319 4.709629 5.892345 34 H 4.682153 2.629347 1.919823 2.489461 3.021308 35 H 4.643187 2.755113 2.157769 1.089823 2.154489 36 H 7.927840 5.587717 5.825076 4.937760 5.688687 37 H 8.663364 6.454517 6.797318 6.300176 7.016316 38 H 10.276235 8.231112 8.524541 8.250769 8.811620 39 H 9.029756 7.160304 6.891513 7.030310 7.136899 40 H 7.145456 5.016382 4.578871 4.571275 4.725040 41 H 4.506154 3.890405 2.720479 3.781225 3.657050 42 H 5.433220 6.153044 5.413123 6.115393 6.038087 43 H 4.449205 5.043575 4.676484 5.094523 5.454133 44 H 2.644999 1.086564 2.182204 2.666535 4.136392 45 H 3.275293 1.087441 2.156746 2.841902 4.208631 46 H 6.173119 4.171371 2.768622 2.156899 1.088271 47 H 6.755374 4.687269 3.498993 2.164507 1.088454 48 H 5.817152 4.236723 2.805454 2.165323 1.088520 16 17 18 19 20 16 C 0.000000 17 C 2.424847 0.000000 18 C 2.222780 1.367222 0.000000 19 C 7.716014 6.597698 5.684652 0.000000 20 C 3.586112 2.530508 1.466038 4.218693 0.000000 21 C 4.712052 3.017652 2.496027 3.708907 1.398502 22 C 5.962933 4.393776 3.763579 2.446976 2.416756 23 C 6.305337 5.194715 4.257224 1.427434 2.791260 24 C 5.521380 4.935176 3.752777 2.447146 2.417018 25 C 4.141019 3.757885 2.478503 3.710024 1.397956 26 C 3.835550 6.193169 5.724917 10.266150 6.738225 27 C 4.829261 7.190652 6.534326 10.544945 7.368721 28 C 6.072482 8.469075 7.878655 11.888532 8.744876 29 C 6.522423 8.911440 8.509425 12.908249 9.521298 30 C 5.828182 8.133548 7.910631 12.689509 9.048774 31 C 4.499203 6.780755 6.560158 11.432634 7.715975 32 H 7.049805 8.480681 7.707612 10.067785 8.006169 33 H 5.481106 7.198288 7.024662 11.445017 8.015083 34 H 2.483218 4.227712 3.216339 7.094641 3.812738 35 H 2.117348 4.259139 4.326019 9.774905 5.690665 36 H 3.479626 1.076130 2.206451 6.595804 2.932406 37 H 4.820749 2.723589 2.720462 4.571868 2.154858 38 H 6.849765 5.053743 4.634913 2.666419 3.396638 39 H 6.158980 5.872284 4.619146 2.667246 3.396865 40 H 3.756955 4.026635 2.675432 4.581881 2.143701 41 H 4.849874 7.106848 6.274095 9.812903 6.927471 42 H 7.579733 9.971209 9.581498 13.930865 10.589844 43 H 6.473004 8.681653 8.600402 13.560996 9.809305 44 H 3.049954 4.669259 4.604043 9.543130 5.748246 45 H 2.625975 3.925450 3.449880 7.858266 4.311052 46 H 2.745750 4.785937 4.144029 8.474290 5.017541 47 H 2.698261 4.525502 4.394340 9.376338 5.558272 48 H 3.427449 5.713767 5.376111 10.151869 6.476483 21 22 23 24 25 21 C 0.000000 22 C 1.381155 0.000000 23 C 2.404392 1.398491 0.000000 24 C 2.782085 2.420807 1.397299 0.000000 25 C 2.408853 2.782311 2.404532 1.382367 0.000000 26 C 8.008650 9.049691 9.005827 7.900888 6.690435 27 C 8.703038 9.617910 9.378213 8.157064 7.064373 28 C 10.080168 10.999648 10.742207 9.502521 8.430147 29 C 10.814026 11.830439 11.701471 10.521692 9.371965 30 C 10.270689 11.381021 11.412847 10.331424 9.099949 31 C 8.914041 10.043755 10.130865 9.099138 7.840021 32 H 8.901421 9.464845 9.206701 8.340510 7.704158 33 H 8.965271 10.017381 10.218473 9.398745 8.273049 34 H 5.148945 6.027541 5.850870 4.718864 3.538177 35 H 6.798072 8.060761 8.377891 7.514193 6.142616 36 H 2.914296 4.236954 5.264324 5.282091 4.287328 37 H 1.080795 2.127096 3.379385 3.862718 3.392737 38 H 2.140744 1.080205 2.151119 3.398603 3.862490 39 H 3.862370 3.398903 2.150142 1.080298 2.141802 40 H 3.385824 3.862039 3.384821 2.137465 1.079765 41 H 8.284783 9.087729 8.715249 7.437464 6.442278 42 H 11.888856 12.896571 12.741811 11.542474 10.412232 43 H 10.979770 12.140357 12.257358 11.226107 9.964744 44 H 6.695614 7.869040 8.212869 7.465207 6.219055 45 H 5.287128 6.338622 6.569685 5.815507 4.651621 46 H 6.371278 7.345445 7.214028 6.056613 4.836113 47 H 6.755977 7.898618 8.039433 7.070357 5.768886 48 H 7.784728 8.871855 8.853807 7.734548 6.464441 26 27 28 29 30 26 C 0.000000 27 C 1.390954 0.000000 28 C 2.398515 1.382535 0.000000 29 C 2.816877 2.424934 1.382205 0.000000 30 C 2.437534 2.783519 2.377081 1.387920 0.000000 31 C 1.389905 2.373274 2.711350 2.385633 1.380244 32 H 5.162216 5.163196 5.751205 6.306536 6.300086 33 H 3.370639 4.271771 4.698516 4.415726 3.537529 34 H 3.182187 3.590474 4.972288 5.854367 5.615343 35 H 2.708158 3.937232 4.875558 4.947579 4.036556 36 H 7.236811 8.259652 9.531320 9.938740 9.112653 37 H 8.308825 9.141028 10.500352 11.118732 10.452439 38 H 10.025248 10.640588 12.023119 12.821444 12.323580 39 H 8.125551 8.199633 9.496968 10.610530 10.560265 40 H 5.872439 6.125758 7.472709 8.469677 8.294141 41 H 2.141173 1.078097 2.142120 3.396466 3.861523 42 H 3.896237 3.395883 2.139975 1.079613 2.158593 43 H 3.400615 3.862809 3.371508 2.159391 1.079870 44 H 2.893327 4.191039 5.169171 5.229391 4.256729 45 H 3.444505 4.434352 5.670524 6.125873 5.452582 46 H 3.357696 3.610193 4.715345 5.483423 5.322569 47 H 3.997270 4.612816 5.524668 5.914724 5.450202 48 H 2.664928 3.040779 3.797146 4.215849 3.950725 31 32 33 34 35 31 C 0.000000 32 H 5.751789 0.000000 33 H 2.917941 4.151854 0.000000 34 H 4.417165 5.358153 5.226455 0.000000 35 H 2.801970 7.012980 4.407275 3.497169 0.000000 36 H 7.763246 9.327327 8.038146 5.263610 5.199900 37 H 9.077652 9.327671 9.022181 5.689306 6.819675 38 H 10.971871 10.267720 10.812436 7.053603 8.932015 39 H 9.400412 8.369252 9.782201 4.984800 8.043621 40 H 7.091404 7.200784 7.759299 2.726781 5.590315 41 H 3.358000 5.076356 4.967741 3.151506 4.413779 42 H 3.376665 6.994322 5.189217 6.903406 5.945268 43 H 2.129048 6.981740 3.773618 6.533067 4.527963 44 H 2.966098 5.152088 2.550366 3.532427 2.454291 45 H 4.131455 4.673772 3.712141 2.388786 3.251303 46 H 4.351229 7.433938 6.377791 2.563049 3.053751 47 H 4.502788 8.583202 6.693195 3.849823 2.511639 48 H 3.200226 7.609574 5.765213 3.662698 2.477919 36 37 38 39 40 36 H 0.000000 37 H 2.277439 0.000000 38 H 4.691947 2.451768 0.000000 39 H 6.295522 4.942976 4.289724 0.000000 40 H 4.758542 4.284386 4.942231 2.467924 0.000000 41 H 8.180213 8.834434 10.134421 7.375934 5.452056 42 H 10.993906 12.197071 13.892319 11.592625 9.490594 43 H 9.608035 11.076429 13.048930 11.508848 9.205013 44 H 5.531837 6.690751 8.668435 8.012944 5.812178 45 H 4.824379 5.460845 7.180103 6.350227 4.311903 46 H 5.802826 6.814078 8.368769 6.277870 3.955297 47 H 5.427783 6.950988 8.827901 7.478827 5.105563 48 H 6.717815 8.077377 9.862582 7.986806 5.617888 41 42 43 44 45 41 H 0.000000 42 H 4.276439 0.000000 43 H 4.940884 2.518449 0.000000 44 H 4.650341 6.238809 4.708972 0.000000 45 H 4.477702 7.182847 6.118754 1.767974 0.000000 46 H 3.371686 6.435350 6.186463 4.650805 4.325767 47 H 4.723078 6.818604 6.077225 4.771586 4.901433 48 H 3.319547 5.105211 4.706279 4.428024 4.773995 46 47 48 46 H 0.000000 47 H 1.770000 0.000000 48 H 1.768323 1.767393 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389078 0.0703950 0.0657274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.0980131716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.0581805528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.006545 -0.000139 0.001458 Rot= 1.000000 0.000036 -0.000084 0.000144 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3470 3299. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1273 226. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508332 A.U. after 8 cycles NFock= 8 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 -0.000040468 -0.000002786 0.000001310 2 9 0.000029250 -0.000062037 -0.000028837 3 9 0.000029626 -0.000013561 -0.000012632 4 8 -0.000031978 -0.000043214 0.000007610 5 7 0.000112988 0.000083391 -0.000054418 6 7 0.000018630 -0.000092948 0.000038789 7 7 -0.000022914 0.000118378 -0.000056513 8 7 -0.000012717 -0.000033412 -0.000024057 9 7 0.000259878 -0.000046550 -0.000190718 10 6 -0.000162750 -0.000070992 0.000029706 11 6 0.000071392 -0.000015293 -0.000018737 12 6 -0.000010083 -0.000049491 0.000050894 13 6 0.000064169 0.000051382 -0.000008258 14 6 -0.000089530 -0.000023642 -0.000018901 15 6 0.000039938 0.000011065 -0.000008929 16 6 0.000051168 0.000038748 0.000005180 17 6 0.000029027 0.000057739 -0.000022194 18 6 0.000000523 -0.000034348 0.000012716 19 6 -0.000526319 0.000073439 0.000445877 20 6 0.000004482 0.000005759 -0.000030676 21 6 -0.000003519 -0.000023979 -0.000018424 22 6 0.000030329 -0.000020730 0.000110180 23 6 0.000259215 -0.000043832 -0.000293890 24 6 -0.000017980 0.000009703 0.000010628 25 6 0.000006936 0.000029915 -0.000025332 26 6 -0.000040307 0.000043684 0.000044440 27 6 -0.000001845 0.000011965 -0.000044844 28 6 0.000002212 -0.000009256 0.000044192 29 6 -0.000038111 0.000014330 0.000007269 30 6 0.000011160 0.000011454 -0.000034677 31 6 0.000000893 0.000025274 0.000075541 32 1 -0.000013238 -0.000010120 -0.000006273 33 1 -0.000013059 -0.000009562 -0.000006766 34 1 0.000021563 -0.000005253 0.000024601 35 1 -0.000008542 0.000021174 -0.000008324 36 1 -0.000006189 0.000021325 -0.000014389 37 1 0.000010599 -0.000030081 0.000010731 38 1 0.000000011 -0.000000783 -0.000010625 39 1 -0.000015215 0.000004040 -0.000007330 40 1 -0.000010601 -0.000004974 0.000010783 41 1 0.000003809 -0.000014792 -0.000014485 42 1 -0.000003501 0.000003123 -0.000004663 43 1 0.000006671 -0.000000732 0.000001407 44 1 0.000046465 -0.000011574 0.000019396 45 1 -0.000011886 0.000026101 0.000012831 46 1 -0.000015831 -0.000009597 -0.000004676 47 1 -0.000008731 0.000011307 -0.000004077 48 1 -0.000005619 0.000010246 0.000009565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526319 RMS 0.000080121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685686 RMS 0.000052457 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= 3.08D-07 DEPred=-2.76D-06 R=-1.12D-01 Trust test=-1.12D-01 RLast= 2.57D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00381 0.00420 0.00742 0.00956 Eigenvalues --- 0.01083 0.01235 0.01358 0.01676 0.01736 Eigenvalues --- 0.01743 0.01844 0.01870 0.01928 0.02114 Eigenvalues --- 0.02122 0.02139 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 --- 0.02318 0.02323 0.02396 0.02497 0.02548 Eigenvalues --- 0.02594 0.03508 0.04556 0.04949 0.05002 Eigenvalues --- 0.05314 0.05461 0.05637 0.05701 0.05921 Eigenvalues --- 0.06781 0.07082 0.08105 0.09683 0.12782 Eigenvalues --- 0.15786 0.15840 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16036 0.16087 0.16148 0.17152 Eigenvalues --- 0.18873 0.19376 0.21133 0.22012 0.22397 Eigenvalues --- 0.22625 0.22991 0.23334 0.23530 0.23783 Eigenvalues --- 0.24000 0.24524 0.24573 0.24767 0.24998 Eigenvalues --- 0.24999 0.25020 0.25226 0.26126 0.26446 Eigenvalues --- 0.27440 0.29345 0.29506 0.29986 0.30902 Eigenvalues --- 0.31120 0.33557 0.34599 0.34892 0.34969 Eigenvalues --- 0.34990 0.35064 0.35131 0.35441 0.35845 Eigenvalues --- 0.35945 0.35951 0.35996 0.36012 0.36038 Eigenvalues --- 0.36219 0.36289 0.36396 0.36479 0.37221 Eigenvalues --- 0.38397 0.39572 0.41329 0.42186 0.42918 Eigenvalues --- 0.43460 0.44216 0.44652 0.46104 0.46683 Eigenvalues --- 0.47269 0.47346 0.47478 0.47886 0.47993 Eigenvalues --- 0.48456 0.48867 0.48954 0.50049 0.52979 Eigenvalues --- 0.53121 0.53568 0.54481 0.56605 0.60218 Eigenvalues --- 0.64305 0.66671 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.23401369D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81575 1.62451 -0.58953 -0.31142 -0.51016 RFO-DIIS coefs: -0.02382 0.01336 0.06103 -0.07972 Iteration 1 RMS(Cart)= 0.00387278 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27309 0.00000 -0.00007 -0.00001 -0.00008 3.27301 R2 3.23626 -0.00002 -0.00007 0.00002 -0.00004 3.23622 R3 2.56368 -0.00006 0.00008 -0.00012 -0.00004 2.56364 R4 2.53775 0.00003 -0.00011 0.00007 -0.00003 2.53772 R5 2.65301 0.00003 -0.00009 -0.00001 -0.00010 2.65290 R6 1.83632 0.00002 -0.00004 0.00006 0.00003 1.83635 R7 2.54835 -0.00009 0.00054 -0.00066 -0.00012 2.54824 R8 2.53860 0.00001 -0.00023 0.00031 0.00008 2.53867 R9 2.72379 -0.00000 -0.00005 -0.00004 -0.00009 2.72371 R10 2.49216 -0.00002 0.00011 -0.00012 -0.00001 2.49215 R11 2.56255 0.00006 -0.00014 0.00016 0.00002 2.56257 R12 2.48993 -0.00007 0.00055 -0.00066 -0.00012 2.48981 R13 2.45880 0.00002 -0.00004 0.00009 0.00005 2.45885 R14 2.60057 0.00002 -0.00000 0.00003 0.00003 2.60059 R15 2.19044 0.00007 -0.00003 0.00006 0.00003 2.19048 R16 2.03583 -0.00002 0.00020 -0.00022 -0.00003 2.03580 R17 2.03576 0.00001 0.00003 -0.00005 -0.00002 2.03574 R18 2.92469 -0.00002 -0.00031 0.00039 0.00008 2.92477 R19 2.05331 -0.00005 0.00000 -0.00009 -0.00009 2.05322 R20 2.05497 0.00000 0.00008 -0.00006 0.00002 2.05499 R21 2.94895 0.00001 -0.00012 0.00031 0.00019 2.94914 R22 2.86664 -0.00003 0.00046 -0.00041 0.00006 2.86670 R23 2.88957 -0.00001 -0.00003 0.00001 -0.00003 2.88954 R24 2.83365 -0.00003 0.00002 -0.00000 0.00002 2.83367 R25 2.05947 0.00002 0.00005 -0.00010 -0.00005 2.05941 R26 2.05653 -0.00000 0.00002 -0.00001 0.00000 2.05654 R27 2.05688 0.00000 -0.00007 0.00003 -0.00005 2.05683 R28 2.05701 -0.00001 0.00005 -0.00003 0.00002 2.05702 R29 2.58368 0.00001 0.00004 0.00000 0.00004 2.58372 R30 2.03359 -0.00001 0.00005 -0.00006 -0.00001 2.03358 R31 2.77041 0.00004 -0.00012 0.00018 0.00006 2.77047 R32 2.69746 -0.00003 -0.00004 -0.00005 -0.00009 2.69737 R33 2.64279 0.00004 0.00008 0.00002 0.00011 2.64289 R34 2.64175 -0.00000 0.00012 -0.00001 0.00011 2.64186 R35 2.61000 0.00002 -0.00017 0.00011 -0.00006 2.60994 R36 2.04241 -0.00002 0.00000 -0.00005 -0.00005 2.04236 R37 2.64276 -0.00002 0.00016 -0.00007 0.00008 2.64285 R38 2.04129 -0.00001 0.00005 -0.00004 0.00000 2.04130 R39 2.64051 0.00002 0.00006 -0.00003 0.00003 2.64054 R40 2.61229 0.00003 -0.00014 0.00011 -0.00003 2.61227 R41 2.04147 -0.00001 0.00007 -0.00005 0.00001 2.04148 R42 2.04046 -0.00001 0.00001 -0.00004 -0.00004 2.04042 R43 2.62852 0.00003 0.00007 -0.00004 0.00003 2.62855 R44 2.62654 -0.00005 0.00003 0.00001 0.00004 2.62658 R45 2.61261 -0.00002 0.00015 -0.00012 0.00003 2.61264 R46 2.03731 0.00001 -0.00010 0.00011 0.00002 2.03732 R47 2.61199 0.00003 -0.00003 0.00005 0.00002 2.61201 R48 2.62279 -0.00002 0.00002 -0.00003 -0.00001 2.62278 R49 2.04017 0.00001 0.00001 0.00000 0.00002 2.04019 R50 2.60828 0.00002 -0.00003 0.00004 0.00001 2.60830 R51 2.04066 -0.00001 0.00001 -0.00002 -0.00001 2.04065 A1 1.56187 -0.00002 0.00016 -0.00014 0.00001 1.56189 A2 1.85707 0.00004 -0.00013 0.00011 -0.00002 1.85706 A3 1.91560 0.00008 -0.00109 0.00123 0.00014 1.91574 A4 2.12611 -0.00001 0.00120 -0.00113 0.00007 2.12617 A5 2.23888 -0.00007 -0.00009 -0.00008 -0.00017 2.23871 A6 1.78428 -0.00012 0.00203 -0.00228 -0.00025 1.78403 A7 1.78525 -0.00011 0.00158 -0.00177 -0.00018 1.78507 A8 1.95852 -0.00001 -0.00012 0.00013 0.00000 1.95852 A9 2.01210 0.00013 -0.00226 0.00253 0.00027 2.01237 A10 2.12102 -0.00007 0.00117 -0.00135 -0.00018 2.12084 A11 2.15003 -0.00006 0.00109 -0.00118 -0.00009 2.14994 A12 1.92751 0.00002 -0.00027 0.00029 0.00002 1.92754 A13 2.13854 -0.00002 -0.00013 0.00023 0.00010 2.13864 A14 2.21706 0.00000 0.00041 -0.00053 -0.00013 2.21694 A15 1.97236 -0.00008 -0.00027 0.00016 -0.00011 1.97226 A16 1.87996 -0.00001 0.00012 -0.00037 -0.00025 1.87970 A17 1.88383 0.00004 0.00064 -0.00028 0.00036 1.88420 A18 1.93120 0.00002 -0.00054 0.00047 -0.00008 1.93113 A19 1.89545 0.00006 0.00010 0.00009 0.00020 1.89565 A20 1.89937 -0.00002 -0.00002 -0.00010 -0.00012 1.89926 A21 1.91480 0.00001 -0.00019 0.00032 0.00013 1.91493 A22 1.92818 0.00000 -0.00017 0.00008 -0.00009 1.92809 A23 1.86607 0.00003 0.00117 -0.00132 -0.00015 1.86592 A24 1.90113 0.00002 -0.00057 0.00062 0.00005 1.90118 A25 1.93957 -0.00004 -0.00047 0.00038 -0.00009 1.93949 A26 1.91414 -0.00003 0.00026 -0.00011 0.00014 1.91428 A27 1.94112 -0.00001 -0.00010 -0.00008 -0.00018 1.94094 A28 1.91756 -0.00001 -0.00044 0.00021 -0.00023 1.91732 A29 1.87939 -0.00001 0.00017 0.00003 0.00020 1.87958 A30 1.91584 0.00002 0.00001 0.00020 0.00021 1.91605 A31 1.91223 -0.00000 0.00010 -0.00013 -0.00003 1.91220 A32 1.89686 0.00000 0.00028 -0.00024 0.00005 1.89691 A33 1.91713 0.00003 -0.00020 0.00025 0.00005 1.91718 A34 1.92746 -0.00001 -0.00006 -0.00001 -0.00008 1.92738 A35 1.92853 -0.00002 0.00022 -0.00022 0.00001 1.92853 A36 1.89908 -0.00001 -0.00000 0.00000 0.00000 1.89908 A37 1.89635 0.00000 -0.00005 0.00007 0.00001 1.89637 A38 1.89465 0.00000 0.00010 -0.00009 0.00001 1.89466 A39 1.98550 0.00002 -0.00002 0.00003 0.00001 1.98551 A40 2.14956 -0.00005 0.00060 -0.00039 0.00022 2.14977 A41 2.14810 0.00003 -0.00058 0.00036 -0.00022 2.14787 A42 1.92899 0.00004 -0.00025 0.00028 0.00003 1.92902 A43 2.10725 -0.00004 -0.00008 -0.00017 -0.00025 2.10700 A44 2.24677 -0.00000 0.00032 -0.00010 0.00022 2.24699 A45 1.98984 -0.00003 0.00024 -0.00029 -0.00005 1.98979 A46 2.08534 0.00003 -0.00030 0.00021 -0.00009 2.08525 A47 2.20796 0.00001 0.00007 0.00008 0.00015 2.20810 A48 2.11560 0.00001 0.00003 0.00006 0.00009 2.11568 A49 2.09157 0.00002 -0.00010 0.00009 -0.00001 2.09156 A50 2.07602 -0.00003 0.00007 -0.00015 -0.00008 2.07594 A51 2.10813 0.00004 -0.00005 0.00010 0.00005 2.10818 A52 2.09745 0.00000 0.00024 -0.00004 0.00020 2.09765 A53 2.07749 -0.00004 -0.00019 -0.00005 -0.00025 2.07725 A54 2.09028 -0.00002 -0.00000 -0.00002 -0.00002 2.09025 A55 2.10076 0.00001 -0.00008 0.00002 -0.00006 2.10071 A56 2.09212 0.00001 0.00008 0.00000 0.00008 2.09220 A57 2.09384 -0.00015 -0.00009 -0.00005 -0.00014 2.09371 A58 2.09554 0.00015 0.00006 0.00005 0.00011 2.09565 A59 2.09380 0.00001 0.00003 0.00000 0.00003 2.09383 A60 2.09046 0.00001 -0.00001 -0.00001 -0.00003 2.09043 A61 2.09215 0.00001 0.00009 0.00001 0.00009 2.09224 A62 2.10058 -0.00002 -0.00007 0.00001 -0.00007 2.10051 A63 2.10767 -0.00000 -0.00004 0.00009 0.00005 2.10772 A64 2.08137 -0.00000 0.00015 -0.00009 0.00006 2.08143 A65 2.09412 0.00001 -0.00011 -0.00000 -0.00011 2.09401 A66 2.10266 0.00006 0.00039 -0.00057 -0.00018 2.10248 A67 2.13544 -0.00006 -0.00030 0.00052 0.00022 2.13567 A68 2.04507 -0.00000 -0.00009 0.00005 -0.00005 2.04502 A69 2.08950 0.00000 0.00004 0.00003 0.00007 2.08957 A70 2.08978 0.00001 -0.00012 0.00004 -0.00008 2.08970 A71 2.10390 -0.00002 0.00008 -0.00007 0.00001 2.10391 A72 2.06925 -0.00001 0.00008 -0.00005 0.00003 2.06928 A73 2.07439 0.00001 -0.00004 0.00009 0.00005 2.07443 A74 2.13955 -0.00001 -0.00004 -0.00004 -0.00008 2.13948 A75 2.06316 -0.00000 0.00002 0.00002 0.00004 2.06320 A76 2.09873 0.00000 -0.00004 0.00002 -0.00003 2.09870 A77 2.12128 -0.00000 0.00002 -0.00004 -0.00001 2.12127 A78 2.07765 -0.00001 -0.00000 0.00001 0.00001 2.07766 A79 2.12226 0.00000 -0.00001 -0.00002 -0.00003 2.12224 A80 2.08326 0.00000 0.00001 0.00000 0.00002 2.08328 A81 2.07453 -0.00003 -0.00012 0.00021 0.00008 2.07462 A82 2.05703 0.00002 0.00006 -0.00013 -0.00008 2.05695 A83 2.15142 0.00001 0.00008 -0.00008 -0.00000 2.15142 A84 3.13286 0.00069 0.00444 0.00250 0.00694 3.13980 A85 3.14382 -0.00010 -0.00118 0.00083 -0.00035 3.14347 D1 0.00009 0.00001 0.00086 -0.00087 -0.00001 0.00008 D2 3.13342 0.00000 0.00147 -0.00071 0.00075 3.13417 D3 0.00593 -0.00001 -0.00093 0.00083 -0.00010 0.00583 D4 -3.11699 -0.00001 -0.00055 0.00015 -0.00040 -3.11739 D5 1.22542 0.00001 0.00142 -0.00027 0.00115 1.22657 D6 -0.87077 -0.00003 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-0.00004 0.00588 D25 3.13529 0.00000 0.00064 -0.00116 -0.00052 3.13477 D26 -0.00612 -0.00000 -0.00054 0.00066 0.00012 -0.00600 D27 -3.13945 0.00001 -0.00115 0.00050 -0.00065 -3.14010 D28 0.01095 -0.00001 -0.00020 0.00001 -0.00020 0.01075 D29 -3.14014 -0.00000 0.00009 0.00005 0.00013 -3.14001 D30 1.23788 0.00005 0.00378 -0.00046 0.00332 1.24120 D31 -2.93271 0.00008 0.00309 0.00023 0.00332 -2.92939 D32 -0.82203 0.00003 0.00274 0.00074 0.00348 -0.81855 D33 -2.93550 -0.00000 0.00335 -0.00049 0.00286 -2.93264 D34 -0.82291 0.00002 0.00266 0.00020 0.00286 -0.82005 D35 1.28778 -0.00003 0.00231 0.00071 0.00302 1.29080 D36 -0.85181 0.00001 0.00307 -0.00027 0.00280 -0.84902 D37 1.26078 0.00004 0.00238 0.00042 0.00280 1.26358 D38 -2.91172 -0.00001 0.00203 0.00093 0.00296 -2.90876 D39 -0.97640 -0.00001 0.00033 0.00041 0.00073 -0.97567 D40 1.14840 0.00000 -0.00003 0.00075 0.00071 1.14911 D41 -3.07167 0.00000 0.00016 0.00059 0.00075 -3.07092 D42 -3.08079 -0.00004 0.00104 -0.00044 0.00060 -3.08019 D43 -0.95599 -0.00003 0.00068 -0.00010 0.00058 -0.95541 D44 1.10713 -0.00003 0.00087 -0.00025 0.00062 1.10775 D45 1.07620 0.00001 0.00181 -0.00123 0.00058 1.07678 D46 -3.08218 0.00002 0.00145 -0.00089 0.00056 -3.08162 D47 -1.01907 0.00002 0.00165 -0.00105 0.00060 -1.01847 D48 0.08222 -0.00001 -0.00053 -0.00005 -0.00058 0.08165 D49 -3.06526 -0.00002 -0.00055 -0.00012 -0.00067 -3.06594 D50 2.17140 0.00000 -0.00030 -0.00026 -0.00056 2.17084 D51 -0.97609 -0.00000 -0.00032 -0.00034 -0.00066 -0.97675 D52 -2.00877 -0.00001 -0.00115 0.00069 -0.00046 -2.00923 D53 1.12693 -0.00002 -0.00117 0.00061 -0.00056 1.12637 D54 1.01688 0.00001 -0.00073 0.00110 0.00037 1.01725 D55 3.11157 0.00001 -0.00090 0.00125 0.00036 3.11193 D56 -1.07510 0.00000 -0.00067 0.00099 0.00032 -1.07478 D57 -1.10892 0.00001 -0.00011 0.00076 0.00065 -1.10827 D58 0.98577 0.00001 -0.00028 0.00091 0.00063 0.98640 D59 3.08228 0.00000 -0.00006 0.00065 0.00059 3.08288 D60 3.09257 -0.00000 -0.00052 0.00100 0.00048 3.09306 D61 -1.09592 -0.00000 -0.00069 0.00116 0.00047 -1.09545 D62 1.00059 -0.00001 -0.00047 0.00090 0.00043 1.00102 D63 2.30025 -0.00001 -0.00266 0.00020 -0.00246 2.29779 D64 -0.85038 -0.00002 -0.00200 0.00037 -0.00162 -0.85200 D65 -1.84312 -0.00001 -0.00308 0.00037 -0.00271 -1.84582 D66 1.28944 -0.00002 -0.00241 0.00054 -0.00187 1.28757 D67 0.24797 0.00000 -0.00278 0.00019 -0.00259 0.24538 D68 -2.90265 -0.00001 -0.00212 0.00036 -0.00176 -2.90441 D69 -0.01068 0.00001 0.00084 -0.00066 0.00018 -0.01050 D70 3.14120 0.00001 0.00054 -0.00070 -0.00017 3.14103 D71 3.11034 0.00001 0.00042 0.00009 0.00051 3.11085 D72 -0.02097 0.00000 0.00011 0.00005 0.00016 -0.02081 D73 2.91840 0.00004 0.00445 0.00100 0.00545 2.92385 D74 -0.22258 0.00004 0.00445 0.00110 0.00554 -0.21703 D75 -0.23399 0.00004 0.00478 0.00104 0.00582 -0.22817 D76 2.90823 0.00004 0.00477 0.00114 0.00591 2.91414 D77 3.13488 0.00000 0.00028 0.00018 0.00047 3.13534 D78 -0.02283 0.00001 0.00062 0.00023 0.00086 -0.02197 D79 -0.00733 0.00000 0.00029 0.00008 0.00037 -0.00696 D80 3.11815 0.00001 0.00063 0.00013 0.00076 3.11891 D81 -3.13798 -0.00000 -0.00032 -0.00011 -0.00043 -3.13841 D82 -0.00340 -0.00000 -0.00022 -0.00014 -0.00035 -0.00376 D83 0.00422 -0.00000 -0.00032 -0.00001 -0.00034 0.00388 D84 3.13880 -0.00000 -0.00022 -0.00004 -0.00026 3.13853 D85 0.00543 -0.00000 -0.00008 -0.00006 -0.00014 0.00528 D86 3.13865 0.00000 0.00009 -0.00006 0.00003 3.13868 D87 -3.12024 -0.00001 -0.00042 -0.00011 -0.00053 -3.12077 D88 0.01299 -0.00000 -0.00025 -0.00010 -0.00035 0.01263 D89 3.13866 0.00001 0.00009 -0.00014 -0.00006 3.13860 D90 -0.00035 0.00000 -0.00010 -0.00003 -0.00013 -0.00048 D91 0.00539 -0.00000 -0.00008 -0.00015 -0.00023 0.00516 D92 -3.13362 -0.00000 -0.00027 -0.00004 -0.00031 -3.13393 D93 3.14147 -0.00000 -0.00012 0.00021 0.00009 3.14156 D94 0.00250 -0.00000 -0.00009 0.00012 0.00003 0.00253 D95 -0.00271 -0.00000 0.00006 0.00010 0.00017 -0.00255 D96 3.14151 0.00000 0.00009 0.00001 0.00011 -3.14157 D97 0.00074 0.00000 0.00015 -0.00008 0.00007 0.00081 D98 -3.13379 0.00000 0.00005 -0.00005 -0.00001 -3.13380 D99 3.13970 -0.00000 0.00012 0.00001 0.00013 3.13983 D100 0.00517 0.00000 0.00001 0.00004 0.00005 0.00522 D101 3.13357 0.00000 0.00014 -0.00010 0.00004 3.13361 D102 -0.01161 0.00000 -0.00007 0.00019 0.00011 -0.01150 D103 -0.00243 0.00001 0.00016 -0.00003 0.00013 -0.00230 D104 3.13558 0.00001 -0.00005 0.00026 0.00020 3.13578 D105 0.02996 -0.00002 -0.00083 0.00059 -0.00024 0.02972 D106 -3.13401 0.00000 -0.00032 0.00023 -0.00009 -3.13410 D107 -3.11734 -0.00003 -0.00085 0.00052 -0.00033 -3.11768 D108 0.00187 -0.00000 -0.00034 0.00016 -0.00019 0.00169 D109 -3.14104 -0.00000 -0.00012 0.00011 -0.00001 -3.14105 D110 -0.00077 -0.00001 0.00025 -0.00024 0.00001 -0.00075 D111 0.00417 -0.00000 0.00009 -0.00018 -0.00008 0.00409 D112 -3.13874 -0.00001 0.00046 -0.00053 -0.00006 -3.13881 D113 -3.13836 -0.00000 -0.00011 0.00002 -0.00008 -3.13844 D114 -0.00223 0.00000 0.00020 -0.00016 0.00004 -0.00219 D115 0.00456 0.00000 -0.00048 0.00037 -0.00010 0.00445 D116 3.14069 0.00001 -0.00018 0.00019 0.00002 3.14071 D117 -0.00501 0.00000 0.00029 -0.00024 0.00005 -0.00496 D118 3.13300 0.00001 0.00043 -0.00027 0.00016 3.13316 D119 -3.14107 -0.00000 -0.00001 -0.00006 -0.00007 -3.14114 D120 -0.00306 0.00000 0.00012 -0.00008 0.00004 -0.00302 D121 3.12133 0.00002 0.00061 -0.00037 0.00024 3.12158 D122 0.00191 -0.00000 0.00011 -0.00002 0.00010 0.00200 D123 -0.01676 0.00002 0.00048 -0.00035 0.00013 -0.01662 D124 -3.13618 -0.00001 -0.00002 0.00001 -0.00002 -3.13620 Item Value Threshold Converged? Maximum Force 0.000686 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.022432 0.000006 NO RMS Displacement 0.003872 0.000004 NO Predicted change in Energy=-4.202872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902352 8.095945 6.700679 2 9 0 -1.710325 11.024671 3.031006 3 9 0 2.319723 9.188374 -0.077274 4 8 0 1.179904 8.319786 4.483194 5 7 0 1.077693 11.284265 4.986333 6 7 0 2.357986 11.071751 5.352471 7 7 0 2.165689 13.018704 4.221534 8 7 0 -0.477972 7.324549 6.510196 9 7 0 3.570549 4.010408 12.032467 10 6 0 2.966332 12.138860 4.872473 11 6 0 0.984502 12.441882 4.311068 12 6 0 0.043726 10.312382 5.238860 13 6 0 0.063342 9.133942 4.235698 14 6 0 -1.255348 8.314080 4.391927 15 6 0 -1.252823 7.084016 3.483619 16 6 0 -1.425172 7.889952 5.820148 17 6 0 -2.170212 7.370875 8.068527 18 6 0 -0.875741 7.027165 7.793629 19 6 0 2.818093 4.523200 11.315192 20 6 0 0.070636 6.386664 8.712048 21 6 0 -0.194481 6.300878 10.082566 22 6 0 0.699985 5.689005 10.938743 23 6 0 1.888974 5.153246 10.433599 24 6 0 2.167495 5.237951 9.066946 25 6 0 1.263302 5.849415 8.218745 26 6 0 0.188695 9.632838 2.808587 27 6 0 1.220513 9.181949 1.991980 28 6 0 1.314733 9.639512 0.690748 29 6 0 0.415422 10.540000 0.151408 30 6 0 -0.615820 11.000442 0.958153 31 6 0 -0.707163 10.540828 2.256423 32 1 0 4.024839 12.290347 5.003589 33 1 0 0.050101 12.813787 3.924947 34 1 0 1.008052 7.867084 5.325709 35 1 0 -2.085041 8.966424 4.120435 36 1 0 -2.727385 7.224500 8.977469 37 1 0 -1.100448 6.727990 10.488595 38 1 0 0.489475 5.628990 11.996538 39 1 0 3.086372 4.823587 8.678320 40 1 0 1.471828 5.910307 7.161079 41 1 0 1.942040 8.481088 2.379927 42 1 0 0.525306 10.872920 -0.869705 43 1 0 -1.344188 11.710308 0.595274 44 1 0 -0.911255 10.829402 5.203871 45 1 0 0.192338 9.917508 6.241128 46 1 0 -0.397426 6.453392 3.718030 47 1 0 -2.164156 6.505822 3.624479 48 1 0 -1.189696 7.382019 2.438579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844054 0.000000 3 F 8.625782 5.410608 0.000000 4 O 4.651039 4.216476 4.780324 0.000000 5 N 5.380068 3.415221 5.619209 3.008609 0.000000 6 N 6.192273 4.684289 5.747234 3.117182 1.348469 7 N 7.487640 4.518518 5.759766 4.808333 2.185619 8 N 2.551266 5.226314 7.395654 2.801390 4.519027 9 N 9.328345 12.574331 13.229578 9.015400 10.429350 10 C 7.357238 5.148158 5.798574 4.234169 2.076115 11 C 6.301194 3.302898 5.623670 4.130312 1.343407 12 C 3.965965 2.908379 5.891081 2.415030 1.441324 13 C 3.993609 2.858677 4.867848 1.403857 2.493241 14 C 2.844387 3.066988 5.789584 2.436969 3.823401 15 C 3.754254 3.992859 5.465470 2.905932 5.033045 16 C 1.732001 4.205603 7.105613 2.959498 4.298947 17 C 1.712532 6.240059 9.477177 4.997832 5.946716 18 C 2.538500 6.273688 8.765439 4.105548 5.460743 19 C 8.172010 11.463134 12.320735 7.985859 9.423134 20 C 3.975665 7.546997 9.495270 4.780235 6.235512 21 C 4.689562 8.621862 10.857311 6.108837 7.240454 22 C 6.060642 9.839269 11.671408 6.987520 8.178067 23 C 6.749147 10.110735 11.267043 6.777690 8.241376 24 C 6.282572 9.217168 9.962217 5.611045 7.375431 25 C 4.970322 7.908120 9.004921 4.479289 6.326179 26 C 5.202403 2.364941 3.614833 2.347533 2.874040 27 C 6.352107 3.614555 2.343100 2.636497 3.661458 28 C 7.502378 4.067733 1.342903 4.017773 4.605806 29 C 7.737827 3.611896 2.346390 4.927286 4.936500 30 C 6.829416 2.344194 3.601821 4.778750 4.378901 31 C 5.526999 1.356620 4.054295 3.667773 3.345268 32 H 8.274001 6.195572 6.192320 4.912211 3.114188 33 H 6.219301 2.664426 5.857694 4.667348 2.126481 34 H 4.151407 4.756636 5.714763 0.971753 3.434698 35 H 2.843130 2.358739 6.088675 3.348074 4.015601 36 H 2.444136 7.129946 10.550757 6.055169 6.847589 37 H 4.412082 8.628386 11.374914 6.618056 7.468523 38 H 6.755478 10.692673 12.719905 8.010457 9.026135 39 H 7.105224 9.661982 9.813233 5.784212 7.707524 40 H 4.911460 7.303446 7.991146 3.614123 5.810705 41 H 6.502721 4.498165 2.584711 2.242901 3.924060 42 H 8.761914 4.498513 2.585647 5.966617 5.896398 43 H 7.264121 2.556745 4.498523 5.743047 5.032734 44 H 3.698200 2.323356 6.404895 3.345220 2.051862 45 H 3.620274 3.892405 6.706683 2.572612 2.055818 46 H 4.227153 4.805444 5.409932 2.560639 5.207869 47 H 3.540682 4.580193 6.403454 3.900076 5.932769 48 H 4.648481 3.727055 4.680647 3.267241 5.182627 6 7 8 9 10 6 N 0.000000 7 N 2.259784 0.000000 8 N 4.839887 6.682089 0.000000 9 N 9.795673 12.005570 7.607202 0.000000 10 C 1.318789 1.356052 6.141901 10.849070 0.000000 11 C 2.201871 1.317551 5.758653 11.721663 2.081981 12 C 2.438308 3.586344 3.288709 9.914960 3.465817 13 C 3.204321 4.417176 2.956393 9.966980 4.226389 14 C 4.645812 5.819452 2.463848 10.009431 5.716856 15 C 5.694960 6.888488 3.133436 10.285659 6.729162 16 C 4.965365 6.461730 1.301167 8.865720 6.183577 17 C 6.448102 8.093044 2.300917 7.743507 7.702761 18 C 5.724938 7.609777 1.376175 6.843834 7.030228 19 C 8.868442 11.086894 6.465260 1.159149 9.976417 20 C 6.202319 8.278763 2.455351 5.377840 7.497676 21 C 7.186801 9.222326 3.726942 4.819109 8.439066 22 C 7.932802 10.049561 4.865657 3.500579 9.139835 23 C 7.814508 10.026553 5.070511 2.586533 8.993644 24 C 6.918586 9.166141 4.229581 3.502818 8.115066 25 C 6.056951 8.257767 2.850824 4.821805 7.324955 26 C 3.639730 4.167615 4.412998 11.319391 4.272591 27 C 4.019712 4.537065 5.171949 11.535982 4.482013 28 C 4.987117 4.960798 6.514508 12.861185 5.144059 29 C 5.577398 5.076744 7.181327 13.919409 5.599281 30 C 5.306471 4.739180 6.660057 13.748697 5.426758 31 C 4.388910 4.272565 5.337749 12.510645 4.784557 32 H 2.094062 2.144424 6.870540 10.870552 1.077300 33 H 3.224725 2.146082 6.090493 12.474972 3.139703 34 H 3.477488 5.394304 1.976264 8.149904 4.721054 35 H 5.068609 5.873662 3.315023 10.915495 6.012178 36 H 7.335049 8.951754 3.340255 7.702426 8.568567 37 H 7.563650 9.461332 4.070752 5.620232 8.795286 38 H 8.789688 10.856715 5.823300 3.480534 9.963209 39 H 7.115572 9.373929 4.864167 3.485109 8.246945 40 H 5.540473 7.723451 2.495085 5.634240 6.801922 41 H 3.964916 4.902193 4.924750 10.761531 4.543265 42 H 6.489508 5.763329 8.249875 14.927612 6.366617 43 H 6.061746 5.213530 7.414277 14.637365 6.087583 44 H 3.281578 3.902001 3.765397 10.640252 4.106116 45 H 2.609984 4.194078 2.691681 8.935645 3.808236 46 H 5.620758 7.065862 2.926019 9.531152 6.706128 47 H 6.654579 7.843575 3.441060 10.478940 7.720784 48 H 5.889900 6.797776 4.133753 11.228106 6.769338 11 12 13 14 15 11 C 0.000000 12 C 2.506119 0.000000 13 C 3.434630 1.547721 0.000000 14 C 4.697043 2.529446 1.560617 0.000000 15 C 5.864897 3.896698 2.549531 1.529081 0.000000 16 C 5.366929 2.892011 2.504729 1.499514 2.477621 17 C 7.055907 4.643382 4.773651 3.904356 4.684578 18 C 6.701335 4.262031 4.240195 3.656751 4.326848 19 C 10.729648 8.839319 8.886328 8.882302 9.190413 20 C 7.541183 5.241662 5.252170 4.912902 5.438227 21 C 8.509531 6.293679 6.502198 6.128768 6.729004 22 C 9.466169 7.368510 7.563313 7.319504 7.831883 23 C 9.561782 7.550294 7.588995 7.508624 7.867718 24 C 8.712891 6.701827 6.553408 6.560048 6.802946 25 C 7.668657 5.503195 5.300253 5.202183 5.502413 26 C 3.283517 2.527652 1.516990 2.516218 3.005018 27 C 4.007621 3.633859 2.524999 3.555675 3.569831 28 C 4.590103 4.770066 3.793185 4.696894 4.574169 29 C 4.609097 5.106088 4.333865 5.072297 5.082370 30 C 3.985074 4.385530 3.832412 4.406397 4.703417 31 C 3.270673 3.083984 2.547654 3.133575 3.708545 32 H 3.121889 4.451624 5.123086 6.638162 7.567688 33 H 1.077269 2.825498 3.692967 4.708464 5.892593 34 H 4.686024 2.630009 1.919773 2.488922 3.019611 35 H 4.640824 2.755744 2.157985 1.089793 2.154432 36 H 7.923035 5.584914 5.823960 4.937739 5.690031 37 H 8.669338 6.458848 6.800127 6.301511 7.015673 38 H 10.282364 8.234019 8.526248 8.251317 8.810363 39 H 9.029350 7.156427 6.888741 7.029028 7.136041 40 H 7.142935 5.011254 4.575315 4.569882 4.724937 41 H 4.509332 3.889824 2.720223 3.781446 3.657471 42 H 5.432578 6.153104 5.413187 6.115813 6.038953 43 H 4.445798 5.044144 4.676697 5.094785 5.454673 44 H 2.644066 1.086519 2.182151 2.665426 4.135680 45 H 3.274923 1.087452 2.156934 2.843645 4.209634 46 H 6.174417 4.171251 2.768688 2.156925 1.088273 47 H 6.754425 4.687309 3.498907 2.164418 1.088429 48 H 5.816834 4.236735 2.805169 2.165321 1.088530 16 17 18 19 20 16 C 0.000000 17 C 2.424815 0.000000 18 C 2.222814 1.367245 0.000000 19 C 7.715946 6.597975 5.684687 0.000000 20 C 3.586140 2.530651 1.466071 4.218694 0.000000 21 C 4.712532 3.017410 2.496165 3.708788 1.398559 22 C 5.963260 4.393729 3.763685 2.446875 2.416812 23 C 6.305319 5.195039 4.257307 1.427385 2.791310 24 C 5.521056 4.935779 3.752854 2.447194 2.417087 25 C 4.140646 3.758514 2.478573 3.710014 1.398012 26 C 3.835587 6.192567 5.724788 10.265694 6.738133 27 C 4.829470 7.190370 6.534256 10.544121 7.368524 28 C 6.072791 8.468953 7.878670 11.887622 8.744715 29 C 6.522665 8.911208 8.509445 12.907548 9.521220 30 C 5.828310 8.133099 7.910639 12.689156 9.048815 31 C 4.499203 6.780094 6.560099 11.432436 7.716032 32 H 7.052154 8.483732 7.713695 10.080732 8.015102 33 H 5.478356 7.191963 7.022028 11.446019 8.014030 34 H 2.483057 4.227367 3.216328 7.094485 3.812831 35 H 2.117367 4.259161 4.326139 9.774840 5.690783 36 H 3.479548 1.076124 2.206582 6.596537 2.932805 37 H 4.821825 2.722945 2.720817 4.571579 2.155009 38 H 6.850227 5.053451 4.634992 2.666359 3.396671 39 H 6.158390 5.873006 4.619175 2.667452 3.396911 40 H 3.756288 4.027553 2.675551 4.581828 2.143772 41 H 4.850020 7.106572 6.273911 9.811795 6.927086 42 H 7.580013 9.971064 9.581551 13.930095 10.589769 43 H 6.473098 8.681158 8.600441 13.560817 9.809430 44 H 3.047011 4.663972 4.600555 9.540675 5.745375 45 H 2.627651 3.925095 3.450382 7.857435 4.311278 46 H 2.745699 4.786581 4.143489 8.472430 5.016348 47 H 2.698680 4.527462 4.394727 9.375535 5.558044 48 H 3.427602 5.714704 5.375969 10.150344 6.475768 21 22 23 24 25 21 C 0.000000 22 C 1.381121 0.000000 23 C 2.404385 1.398535 0.000000 24 C 2.782127 2.420880 1.397316 0.000000 25 C 2.408896 2.782345 2.404516 1.382352 0.000000 26 C 8.009966 9.050673 9.005471 7.899224 6.688713 27 C 8.704042 9.618532 9.377538 8.155185 7.062593 28 C 10.081192 11.000264 10.741484 9.500612 8.428417 29 C 10.815268 11.831302 11.700937 10.519900 9.370294 30 C 10.272212 11.382217 11.412614 10.329843 9.098372 31 C 8.915635 10.045045 10.130755 9.097659 7.838455 32 H 8.914730 9.479368 9.218739 8.348466 7.710313 33 H 8.966275 10.018892 10.218997 9.397702 8.271097 34 H 5.150415 6.028688 5.850768 4.717362 3.536354 35 H 6.798997 8.061461 8.377897 7.513557 6.141929 36 H 2.913747 4.236887 5.265090 5.283393 4.288602 37 H 1.080769 2.126895 3.379273 3.862740 3.392850 38 H 2.140682 1.080208 2.151211 3.398702 3.862528 39 H 3.862420 3.399014 2.150219 1.080306 2.141755 40 H 3.385885 3.862054 3.384751 2.137368 1.079744 41 H 8.285451 9.088001 8.714298 7.435388 6.440356 42 H 11.890076 12.897400 12.741230 11.540654 10.410579 43 H 10.981460 12.141749 12.257285 11.224640 9.963251 44 H 6.694995 7.868197 8.210364 7.460990 6.214373 45 H 5.290207 6.340783 6.569139 5.812465 4.648367 46 H 6.369597 7.343520 7.212272 6.055330 4.835208 47 H 6.754888 7.897401 8.038746 7.070442 5.769369 48 H 7.783948 8.870737 8.852456 7.733240 6.463466 26 27 28 29 30 26 C 0.000000 27 C 1.390968 0.000000 28 C 2.398592 1.382551 0.000000 29 C 2.816903 2.424908 1.382218 0.000000 30 C 2.437558 2.783493 2.377114 1.387914 0.000000 31 C 1.389926 2.373271 2.711415 2.385641 1.380250 32 H 5.157168 5.157147 5.742142 6.295654 6.290081 33 H 3.374005 4.277437 4.704823 4.420765 3.540273 34 H 3.182002 3.589952 4.971762 5.853980 5.615197 35 H 2.708308 3.937443 4.875886 4.947892 4.036814 36 H 7.235933 8.259210 9.531041 9.938265 9.111853 37 H 8.311592 9.143371 10.502755 11.121453 10.455526 38 H 10.026950 10.641857 12.024401 12.823050 12.325588 39 H 8.122758 8.196578 9.493848 10.607525 10.557497 40 H 5.869230 6.122613 7.469728 8.466731 8.291203 41 H 2.141144 1.078105 2.142145 3.396465 3.861507 42 H 3.896272 3.395870 2.139978 1.079621 2.158587 43 H 3.400641 3.862780 3.371523 2.159367 1.079866 44 H 2.894658 4.192228 5.170990 5.231750 4.259420 45 H 3.444327 4.433220 5.669547 6.125516 5.453043 46 H 3.358497 3.611371 4.716703 5.484695 5.323559 47 H 3.997476 4.613316 5.525347 5.915322 5.450527 48 H 2.665155 3.041102 3.797808 4.216681 3.951452 31 32 33 34 35 31 C 0.000000 32 H 5.744526 0.000000 33 H 2.919549 4.151626 0.000000 34 H 4.417170 5.363769 5.229692 0.000000 35 H 2.802113 7.011352 4.404458 3.496921 0.000000 36 H 7.762203 9.329901 8.030102 5.263245 5.199777 37 H 9.080808 9.343109 9.024532 5.691986 6.821545 38 H 10.973967 10.284640 10.815034 7.055349 8.933062 39 H 9.397793 8.374776 9.780429 4.982197 8.042445 40 H 7.088398 7.202607 7.755766 2.722618 5.588979 41 H 3.357985 5.072682 4.973812 3.150709 4.413876 42 H 3.376676 6.982221 5.194369 6.902988 5.945598 43 H 2.129060 6.971092 3.774709 6.533025 4.528192 44 H 2.968566 5.151650 2.549047 3.531842 2.454036 45 H 4.132252 4.674391 3.711248 2.389062 3.253975 46 H 4.351938 7.434994 6.379477 2.560962 3.053735 47 H 4.502852 8.582909 6.692058 3.848392 2.511332 48 H 3.200639 7.606729 5.766324 3.660724 2.478027 36 37 38 39 40 36 H 0.000000 37 H 2.275291 0.000000 38 H 4.691335 2.451438 0.000000 39 H 6.297114 4.943006 4.289886 0.000000 40 H 4.760228 4.284575 4.942249 2.467738 0.000000 41 H 8.179860 8.836323 10.135267 7.372691 5.448801 42 H 10.993534 12.199775 13.893894 11.589576 9.487725 43 H 9.607127 11.079743 13.051190 11.506190 9.202160 44 H 5.525729 6.692211 8.668717 8.007661 5.805794 45 H 4.823343 5.466745 7.183622 6.345342 4.305934 46 H 5.803879 6.812503 8.366596 6.276750 3.955204 47 H 5.430306 6.949599 8.826209 7.479256 5.107109 48 H 6.719105 8.077034 9.861405 7.985280 5.617086 41 42 43 44 45 41 H 0.000000 42 H 4.276459 0.000000 43 H 4.940864 2.518410 0.000000 44 H 4.650864 6.241308 4.711963 0.000000 45 H 4.475895 7.182452 6.119698 1.767871 0.000000 46 H 3.372711 6.436690 6.187336 4.649861 4.325961 47 H 4.723498 6.819270 6.077425 4.770491 4.903011 48 H 3.319513 5.106110 4.706987 4.428184 4.774735 46 47 48 46 H 0.000000 47 H 1.769981 0.000000 48 H 1.768342 1.767386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389580 0.0703836 0.0657308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2035257973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1636888254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.004696 0.000199 0.000327 Rot= 1.000000 0.000015 -0.000063 0.000111 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2907 2706. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508713 A.U. after 8 cycles NFock= 8 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 -0.000045060 -0.000000987 -0.000006686 2 9 0.000039006 -0.000068878 0.000039219 3 9 0.000037492 -0.000017845 -0.000019927 4 8 -0.000013733 -0.000079876 0.000068309 5 7 0.000012855 0.000116322 -0.000021093 6 7 0.000004220 -0.000012602 0.000005014 7 7 0.000035910 0.000068805 -0.000006468 8 7 -0.000041300 -0.000012796 -0.000023804 9 7 0.000063192 0.000012888 -0.000005314 10 6 -0.000005958 -0.000056923 0.000012370 11 6 0.000002514 -0.000038046 0.000015007 12 6 -0.000012514 -0.000069316 -0.000006403 13 6 -0.000000888 0.000068842 -0.000040972 14 6 -0.000048277 -0.000038316 -0.000034196 15 6 0.000035235 0.000009685 0.000002584 16 6 0.000100823 0.000042136 0.000000269 17 6 0.000023120 0.000047115 -0.000030949 18 6 0.000013421 -0.000043530 0.000021899 19 6 -0.000113424 -0.000052169 0.000035287 20 6 0.000010960 -0.000000651 -0.000013474 21 6 -0.000009955 -0.000012964 -0.000050709 22 6 0.000055191 -0.000023286 0.000027930 23 6 0.000025932 0.000025281 -0.000034008 24 6 0.000019603 -0.000017168 0.000039103 25 6 -0.000038758 0.000043000 0.000009577 26 6 -0.000065504 0.000021215 0.000004701 27 6 0.000004142 0.000011612 -0.000053075 28 6 -0.000029763 0.000010640 0.000075648 29 6 -0.000023380 0.000004499 -0.000010535 30 6 0.000018514 -0.000003544 -0.000029978 31 6 0.000011187 0.000016548 0.000071773 32 1 0.000002826 -0.000001587 -0.000007146 33 1 -0.000012446 -0.000024624 -0.000018832 34 1 0.000029459 0.000008507 0.000019489 35 1 -0.000003280 0.000042537 -0.000008209 36 1 0.000000890 0.000017475 -0.000014391 37 1 -0.000000531 -0.000014789 0.000001877 38 1 0.000007031 -0.000003524 -0.000013074 39 1 -0.000017431 0.000002024 0.000006625 40 1 -0.000010940 -0.000002269 0.000007368 41 1 0.000002771 -0.000004672 -0.000022669 42 1 -0.000003796 0.000003864 0.000000492 43 1 0.000004815 0.000002294 0.000004209 44 1 -0.000010730 0.000013339 -0.000003826 45 1 -0.000006194 0.000011987 0.000003521 46 1 -0.000021545 -0.000008473 -0.000008827 47 1 -0.000021864 -0.000003348 -0.000005217 48 1 -0.000003839 0.000011565 0.000017510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116322 RMS 0.000032734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222432 RMS 0.000031501 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= -3.80D-06 DEPred=-4.20D-06 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.7838D-01 5.5481D-02 Trust test= 9.05D-01 RLast= 1.85D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00380 0.00430 0.00774 0.00914 Eigenvalues --- 0.01066 0.01222 0.01398 0.01677 0.01734 Eigenvalues --- 0.01795 0.01831 0.01849 0.01903 0.02111 Eigenvalues --- 0.02123 0.02152 0.02184 0.02191 0.02224 Eigenvalues --- 0.02227 0.02229 0.02246 0.02256 0.02261 Eigenvalues --- 0.02266 0.02281 0.02298 0.02303 0.02315 Eigenvalues --- 0.02317 0.02329 0.02405 0.02494 0.02549 Eigenvalues --- 0.02604 0.03592 0.04563 0.04939 0.05206 Eigenvalues --- 0.05460 0.05633 0.05698 0.05883 0.05947 Eigenvalues --- 0.07084 0.07983 0.08102 0.09648 0.12778 Eigenvalues --- 0.15831 0.15856 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16022 0.16060 0.16184 0.17032 Eigenvalues --- 0.19022 0.19368 0.20984 0.22024 0.22390 Eigenvalues --- 0.22531 0.22931 0.23438 0.23532 0.23794 Eigenvalues --- 0.24120 0.24529 0.24605 0.24987 0.24997 Eigenvalues --- 0.24999 0.25103 0.25672 0.26130 0.26579 Eigenvalues --- 0.28993 0.29502 0.29641 0.29991 0.31073 Eigenvalues --- 0.31144 0.33515 0.34730 0.34892 0.34976 Eigenvalues --- 0.35043 0.35092 0.35356 0.35545 0.35831 Eigenvalues --- 0.35949 0.35979 0.35996 0.36018 0.36037 Eigenvalues --- 0.36222 0.36310 0.36412 0.36479 0.37673 Eigenvalues --- 0.38437 0.40016 0.41270 0.42167 0.42917 Eigenvalues --- 0.43568 0.44199 0.45436 0.46101 0.46463 Eigenvalues --- 0.47283 0.47418 0.47480 0.47917 0.48265 Eigenvalues --- 0.48393 0.48879 0.49755 0.50142 0.53095 Eigenvalues --- 0.53232 0.53523 0.54525 0.56775 0.60234 Eigenvalues --- 0.64329 0.66826 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.93693292D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39880 -0.12057 0.70384 -0.47061 -0.20634 RFO-DIIS coefs: -0.27516 -0.01300 0.00643 0.02819 -0.05158 Iteration 1 RMS(Cart)= 0.00398564 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27301 0.00000 0.00008 -0.00013 -0.00006 3.27295 R2 3.23622 -0.00001 -0.00013 0.00007 -0.00006 3.23615 R3 2.56364 -0.00003 0.00002 -0.00004 -0.00001 2.56362 R4 2.53772 0.00005 -0.00019 0.00010 -0.00009 2.53763 R5 2.65290 0.00007 -0.00025 0.00014 -0.00011 2.65279 R6 1.83635 0.00001 -0.00009 0.00007 -0.00002 1.83633 R7 2.54824 -0.00001 0.00037 -0.00043 -0.00005 2.54819 R8 2.53867 -0.00003 -0.00007 0.00015 0.00008 2.53875 R9 2.72371 0.00006 -0.00012 0.00005 -0.00007 2.72364 R10 2.49215 -0.00001 0.00004 -0.00006 -0.00001 2.49214 R11 2.56257 0.00003 -0.00003 0.00006 0.00003 2.56260 R12 2.48981 0.00004 0.00031 -0.00037 -0.00006 2.48975 R13 2.45885 -0.00000 -0.00002 0.00005 0.00003 2.45888 R14 2.60059 0.00002 0.00006 -0.00002 0.00005 2.60064 R15 2.19048 0.00003 0.00003 0.00000 0.00003 2.19051 R16 2.03580 -0.00000 0.00014 -0.00014 -0.00001 2.03580 R17 2.03574 0.00001 -0.00002 0.00002 -0.00000 2.03574 R18 2.92477 -0.00001 -0.00002 0.00008 0.00006 2.92483 R19 2.05322 0.00002 -0.00007 0.00005 -0.00002 2.05321 R20 2.05499 -0.00000 0.00001 0.00002 0.00004 2.05503 R21 2.94914 -0.00003 0.00038 -0.00023 0.00015 2.94929 R22 2.86670 -0.00006 0.00052 -0.00050 0.00001 2.86671 R23 2.88954 -0.00000 -0.00006 0.00001 -0.00004 2.88950 R24 2.83367 -0.00004 0.00015 -0.00021 -0.00006 2.83361 R25 2.05941 0.00003 -0.00010 0.00009 -0.00001 2.05940 R26 2.05654 -0.00001 0.00001 -0.00003 -0.00001 2.05652 R27 2.05683 0.00002 -0.00016 0.00013 -0.00003 2.05680 R28 2.05702 -0.00001 0.00009 -0.00009 0.00001 2.05703 R29 2.58372 0.00001 0.00004 0.00002 0.00006 2.58378 R30 2.03358 -0.00002 0.00005 -0.00009 -0.00003 2.03355 R31 2.77047 0.00003 -0.00008 0.00017 0.00010 2.77057 R32 2.69737 0.00001 -0.00021 0.00012 -0.00009 2.69728 R33 2.64289 -0.00001 0.00023 -0.00013 0.00010 2.64299 R34 2.64186 -0.00004 0.00032 -0.00023 0.00009 2.64195 R35 2.60994 0.00004 -0.00025 0.00020 -0.00005 2.60989 R36 2.04236 -0.00001 -0.00005 -0.00000 -0.00005 2.04231 R37 2.64285 -0.00005 0.00034 -0.00027 0.00006 2.64291 R38 2.04130 -0.00001 0.00006 -0.00006 -0.00000 2.04129 R39 2.64054 -0.00002 0.00015 -0.00016 -0.00001 2.64053 R40 2.61227 0.00005 -0.00022 0.00021 -0.00001 2.61226 R41 2.04148 -0.00002 0.00010 -0.00009 0.00000 2.04149 R42 2.04042 -0.00001 -0.00003 -0.00002 -0.00005 2.04037 R43 2.62855 0.00002 0.00013 -0.00008 0.00004 2.62859 R44 2.62658 -0.00012 0.00002 -0.00015 -0.00012 2.62646 R45 2.61264 -0.00003 0.00020 -0.00017 0.00003 2.61268 R46 2.03732 -0.00000 -0.00006 0.00005 -0.00000 2.03732 R47 2.61201 0.00003 0.00007 -0.00000 0.00007 2.61208 R48 2.62278 -0.00001 -0.00004 0.00002 -0.00002 2.62276 R49 2.04019 0.00000 0.00004 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0.00000 0.00041 0.00000 0.00041 1.88460 A18 1.93113 -0.00001 -0.00036 0.00007 -0.00030 1.93082 A19 1.89565 0.00002 0.00011 0.00014 0.00025 1.89590 A20 1.89926 -0.00000 -0.00026 0.00011 -0.00015 1.89911 A21 1.91493 0.00000 0.00006 0.00030 0.00036 1.91529 A22 1.92809 -0.00001 -0.00020 0.00011 -0.00009 1.92800 A23 1.86592 0.00008 0.00059 -0.00004 0.00055 1.86646 A24 1.90118 0.00004 -0.00031 0.00014 -0.00018 1.90100 A25 1.93949 -0.00006 -0.00048 -0.00003 -0.00050 1.93898 A26 1.91428 -0.00005 0.00036 -0.00048 -0.00012 1.91416 A27 1.94094 0.00003 -0.00039 0.00026 -0.00013 1.94081 A28 1.91732 -0.00002 -0.00039 -0.00008 -0.00047 1.91685 A29 1.87958 -0.00002 0.00044 -0.00034 0.00010 1.87968 A30 1.91605 0.00000 0.00039 -0.00003 0.00036 1.91641 A31 1.91220 -0.00000 -0.00011 0.00014 0.00004 1.91223 A32 1.89691 0.00002 0.00006 0.00005 0.00011 1.89702 A33 1.91718 0.00003 -0.00013 0.00024 0.00011 1.91729 A34 1.92738 0.00000 -0.00019 0.00013 -0.00006 1.92732 A35 1.92853 -0.00003 0.00023 -0.00030 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0.00001 -0.00007 0.00010 0.00003 2.09028 A55 2.10071 0.00000 -0.00018 0.00012 -0.00006 2.10065 A56 2.09220 -0.00001 0.00025 -0.00022 0.00003 2.09223 A57 2.09371 -0.00001 -0.00016 0.00013 -0.00003 2.09368 A58 2.09565 0.00003 -0.00003 0.00011 0.00008 2.09573 A59 2.09383 -0.00002 0.00019 -0.00024 -0.00005 2.09377 A60 2.09043 0.00001 -0.00014 0.00015 0.00000 2.09043 A61 2.09224 -0.00001 0.00027 -0.00021 0.00006 2.09230 A62 2.10051 -0.00000 -0.00013 0.00007 -0.00006 2.10045 A63 2.10772 0.00002 0.00000 0.00011 0.00011 2.10783 A64 2.08143 -0.00001 0.00022 -0.00020 0.00002 2.08146 A65 2.09401 -0.00000 -0.00022 0.00009 -0.00013 2.09388 A66 2.10248 0.00019 0.00022 0.00010 0.00033 2.10281 A67 2.13567 -0.00022 -0.00004 -0.00031 -0.00035 2.13532 A68 2.04502 0.00003 -0.00018 0.00020 0.00002 2.04504 A69 2.08957 -0.00003 0.00015 -0.00014 0.00001 2.08959 A70 2.08970 0.00004 -0.00021 0.00019 -0.00002 2.08967 A71 2.10391 -0.00001 0.00006 -0.00005 0.00001 2.10392 A72 2.06928 -0.00001 0.00014 -0.00010 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-1.09545 -0.00000 0.00021 0.00064 0.00084 -1.09461 D62 1.00102 -0.00001 0.00030 0.00047 0.00077 1.00179 D63 2.29779 -0.00001 -0.00413 0.00075 -0.00338 2.29441 D64 -0.85200 -0.00003 -0.00263 -0.00004 -0.00267 -0.85467 D65 -1.84582 0.00001 -0.00461 0.00100 -0.00361 -1.84943 D66 1.28757 -0.00001 -0.00312 0.00022 -0.00290 1.28468 D67 0.24538 0.00002 -0.00447 0.00118 -0.00329 0.24209 D68 -2.90441 -0.00000 -0.00297 0.00040 -0.00258 -2.90698 D69 -0.01050 0.00001 0.00039 0.00008 0.00047 -0.01003 D70 3.14103 0.00001 0.00015 -0.00024 -0.00008 3.14095 D71 3.11085 0.00001 0.00044 0.00032 0.00076 3.11161 D72 -0.02081 0.00000 0.00020 0.00000 0.00020 -0.02060 D73 2.92385 0.00003 0.00749 0.00082 0.00831 2.93215 D74 -0.21703 0.00003 0.00749 0.00089 0.00839 -0.20864 D75 -0.22817 0.00003 0.00774 0.00115 0.00889 -0.21928 D76 2.91414 0.00003 0.00775 0.00122 0.00897 2.92311 D77 3.13534 0.00000 0.00049 0.00012 0.00061 3.13596 D78 -0.02197 0.00001 0.00112 0.00005 0.00118 -0.02079 D79 -0.00696 0.00000 0.00048 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-0.00008 0.00010 0.00091 D98 -3.13380 0.00000 0.00006 -0.00003 0.00003 -3.13377 D99 3.13983 -0.00000 0.00018 -0.00003 0.00015 3.13998 D100 0.00522 0.00000 0.00005 0.00002 0.00008 0.00530 D101 3.13361 0.00000 -0.00000 0.00018 0.00018 3.13379 D102 -0.01150 0.00000 0.00006 0.00013 0.00018 -0.01131 D103 -0.00230 0.00000 0.00026 -0.00015 0.00011 -0.00219 D104 3.13578 0.00000 0.00032 -0.00020 0.00011 3.13590 D105 0.02972 -0.00002 -0.00010 -0.00041 -0.00051 0.02921 D106 -3.13410 0.00000 -0.00034 0.00017 -0.00017 -3.13428 D107 -3.11768 -0.00001 -0.00036 -0.00007 -0.00044 -3.11811 D108 0.00169 0.00000 -0.00061 0.00051 -0.00010 0.00159 D109 -3.14105 -0.00000 -0.00009 0.00004 -0.00004 -3.14109 D110 -0.00075 -0.00001 0.00033 -0.00038 -0.00005 -0.00080 D111 0.00409 -0.00000 -0.00014 0.00010 -0.00004 0.00404 D112 -3.13881 -0.00001 0.00027 -0.00033 -0.00005 -3.13886 D113 -3.13844 0.00000 -0.00017 0.00013 -0.00004 -3.13848 D114 -0.00219 0.00000 0.00023 -0.00020 0.00003 -0.00216 D115 0.00445 0.00001 -0.00059 0.00056 -0.00003 0.00443 D116 3.14071 0.00000 -0.00019 0.00023 0.00004 3.14075 D117 -0.00496 -0.00000 0.00024 -0.00020 0.00004 -0.00492 D118 3.13316 -0.00000 0.00042 -0.00028 0.00014 3.13330 D119 -3.14114 0.00000 -0.00016 0.00013 -0.00003 -3.14117 D120 -0.00302 0.00000 0.00002 0.00005 0.00007 -0.00295 D121 3.12158 0.00001 0.00012 0.00024 0.00036 3.12193 D122 0.00200 -0.00000 0.00036 -0.00033 0.00002 0.00203 D123 -0.01662 0.00001 -0.00006 0.00032 0.00026 -0.01636 D124 -3.13620 -0.00000 0.00018 -0.00026 -0.00007 -3.13627 Item Value Threshold Converged? Maximum Force 0.000222 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.021761 0.000006 NO RMS Displacement 0.003986 0.000004 NO Predicted change in Energy=-1.179698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900180 8.102803 6.702429 2 9 0 -1.710255 11.022322 3.032490 3 9 0 2.319517 9.190030 -0.078497 4 8 0 1.180598 8.317923 4.482905 5 7 0 1.078253 11.283749 4.984659 6 7 0 2.359467 11.071179 5.347426 7 7 0 2.163763 13.019835 4.220056 8 7 0 -0.478412 7.323598 6.510317 9 7 0 3.570206 4.009285 12.031996 10 6 0 2.966308 12.139249 4.867678 11 6 0 0.983051 12.442390 4.311350 12 6 0 0.045139 10.311331 5.238406 13 6 0 0.064520 9.132657 4.235468 14 6 0 -1.254608 8.313384 4.391885 15 6 0 -1.251961 7.082543 3.484668 16 6 0 -1.424642 7.891035 5.820576 17 6 0 -2.168678 7.377571 8.070492 18 6 0 -0.875662 7.029084 7.794598 19 6 0 2.816379 4.520911 11.315303 20 6 0 0.069964 6.387030 8.712789 21 6 0 -0.198149 6.294964 10.082371 22 6 0 0.696001 5.682325 10.938286 23 6 0 1.887679 5.151753 10.433914 24 6 0 2.169058 5.242336 9.068229 25 6 0 1.265176 5.854609 8.220285 26 6 0 0.189424 9.631982 2.808460 27 6 0 1.221104 9.181927 1.991180 28 6 0 1.314683 9.640289 0.690164 29 6 0 0.414743 10.540764 0.151760 30 6 0 -0.616392 11.000285 0.959147 31 6 0 -0.707010 10.539841 2.257178 32 1 0 4.025075 12.290873 4.996485 33 1 0 0.047614 12.814576 3.928020 34 1 0 1.008512 7.864963 5.325221 35 1 0 -2.084006 8.965707 4.119472 36 1 0 -2.725381 7.234909 8.980293 37 1 0 -1.106483 6.717230 10.488113 38 1 0 0.483010 5.617475 11.995298 39 1 0 3.089905 4.831915 8.680078 40 1 0 1.476038 5.919937 7.163377 41 1 0 1.943009 8.481088 2.378458 42 1 0 0.524088 10.874313 -0.869217 43 1 0 -1.345260 11.709975 0.596944 44 1 0 -0.910121 10.827834 5.203652 45 1 0 0.194258 9.916939 6.240811 46 1 0 -0.397314 6.451441 3.720490 47 1 0 -2.163887 6.505195 3.625043 48 1 0 -1.187499 7.379659 2.439454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838178 0.000000 3 F 8.626023 5.410601 0.000000 4 O 4.650303 4.215982 4.781642 0.000000 5 N 5.375600 3.413954 5.617825 3.009710 0.000000 6 N 6.189603 4.682302 5.742905 3.117298 1.348442 7 N 7.482172 4.517563 5.759273 4.810787 2.185622 8 N 2.551280 5.224297 7.397598 2.802034 4.520358 9 N 9.328830 12.572075 13.231341 9.014619 10.430370 10 C 7.353563 5.146423 5.794901 4.235485 2.076130 11 C 6.295138 3.302419 5.624478 4.132757 1.343450 12 C 3.961801 2.907401 5.890635 2.415311 1.441287 13 C 3.991985 2.857939 4.868121 1.403797 2.493219 14 C 2.844445 3.064949 5.790267 2.436911 3.823178 15 C 3.756534 3.992037 5.467458 2.905165 5.032892 16 C 1.731971 4.202376 7.106700 2.959540 4.298110 17 C 1.712499 6.235048 9.478129 4.997269 5.943328 18 C 2.538578 6.270580 8.767240 4.105682 5.460377 19 C 8.172368 11.461402 12.323401 7.985909 9.425185 20 C 3.975824 7.544594 9.497579 4.780562 6.236462 21 C 4.689697 8.621786 10.861090 6.111246 7.245953 22 C 6.060834 9.839067 11.675158 6.989504 8.183382 23 C 6.749538 10.108896 11.269648 6.777839 8.243235 24 C 6.283029 9.213438 9.963409 5.609054 7.373199 25 C 4.970760 7.903902 9.005912 4.476950 6.322956 26 C 5.200677 2.364745 3.614849 2.347966 2.873012 27 C 6.351800 3.614450 2.343105 2.637582 3.660462 28 C 7.501751 4.067770 1.342857 4.018894 4.604297 29 C 7.735867 3.611941 2.346415 4.928120 4.934490 30 C 6.826154 2.344306 3.601846 4.779237 4.376862 31 C 5.523532 1.356612 4.054286 3.667948 3.343608 32 H 8.270994 6.193586 6.187051 4.913161 3.114194 33 H 6.211895 2.665380 5.860978 4.670272 2.126531 34 H 4.151041 4.755757 5.716179 0.971742 3.436414 35 H 2.842958 2.356032 6.088044 3.348036 4.015190 36 H 2.443861 7.123997 10.551548 6.054427 6.842939 37 H 4.412319 8.630450 11.380047 6.622347 7.477578 38 H 6.755537 10.693676 12.724482 8.013432 9.033827 39 H 7.105697 9.657014 9.813221 5.780481 7.702534 40 H 4.912093 7.297329 7.990601 3.608677 5.803061 41 H 6.503562 4.497996 2.584760 2.244235 3.923646 42 H 8.759950 4.498613 2.585655 5.967524 5.894286 43 H 7.259919 2.556946 4.498548 5.743402 5.030619 44 H 3.692216 2.322065 6.404223 3.345181 2.051694 45 H 3.616591 3.891319 6.706622 2.572927 2.056096 46 H 4.228865 4.805217 5.414180 2.560242 5.208322 47 H 3.544685 4.578356 6.405112 3.899678 5.932504 48 H 4.650718 3.727461 4.681526 3.265565 5.182048 6 7 8 9 10 6 N 0.000000 7 N 2.259761 0.000000 8 N 4.842545 6.683823 0.000000 9 N 9.798965 12.008101 7.606899 0.000000 10 C 1.318782 1.356070 6.144497 10.853039 0.000000 11 C 2.201862 1.317520 5.759632 11.722585 2.081995 12 C 2.438312 3.586306 3.289136 9.914371 3.465825 13 C 3.203295 4.417828 2.956756 9.966173 4.226068 14 C 4.645432 5.819404 2.463719 10.008766 5.716621 15 C 5.693988 6.889078 3.132258 10.283726 6.728802 16 C 4.965549 6.460875 1.301184 8.865564 6.183508 17 C 6.446855 8.088946 2.300882 7.744266 7.700628 18 C 5.726539 7.609504 1.376199 6.844010 7.031457 19 C 8.873011 11.090543 6.465183 1.159166 9.981653 20 C 6.205542 8.280262 2.455353 5.377965 7.500780 21 C 7.195369 9.228719 3.727761 4.819322 8.447631 22 C 7.941322 10.056242 4.866203 3.500903 9.148685 23 C 7.818859 10.029704 5.070494 2.586503 8.998417 24 C 6.917806 9.164840 4.228908 3.502506 8.114656 25 C 6.055031 8.255286 2.849915 4.821569 7.323286 26 C 3.636856 4.167513 4.413433 11.318923 4.270579 27 C 4.016158 4.537182 5.173427 11.536572 4.479478 28 C 4.982881 4.960081 6.515860 12.862066 5.140456 29 C 5.572991 5.075026 7.181861 13.919668 5.595133 30 C 5.302618 4.737232 6.659772 13.748079 5.423061 31 C 4.385799 4.271369 5.337196 12.509588 4.781848 32 H 2.094054 2.144461 6.873639 10.876122 1.077298 33 H 3.224718 2.146043 6.090632 12.474623 3.139713 34 H 3.479280 5.397100 1.976986 8.149194 4.723539 35 H 5.068070 5.872786 3.315206 10.915322 6.011393 36 H 7.332828 8.945890 3.340287 7.704022 8.565131 37 H 7.576038 9.471318 4.072470 5.620317 8.807678 38 H 8.801033 10.866198 5.824105 3.481150 9.975132 39 H 7.111155 9.369715 4.863048 3.484647 8.242984 40 H 5.532940 7.716518 2.493316 5.633790 6.794923 41 H 3.961916 4.903105 4.927000 10.762694 4.541530 42 H 6.484907 5.761293 8.250461 14.928119 6.362111 43 H 6.058064 5.211133 7.413482 14.636353 6.083836 44 H 3.281782 3.901422 3.764759 10.639183 4.106019 45 H 2.611233 4.194086 2.692682 8.935056 3.808991 46 H 5.620386 7.067706 2.924102 9.528194 6.706798 47 H 6.653987 7.843668 3.440264 10.477893 7.720466 48 H 5.887664 6.798020 4.132539 11.225508 6.767871 11 12 13 14 15 11 C 0.000000 12 C 2.506097 0.000000 13 C 3.435665 1.547751 0.000000 14 C 4.697052 2.529375 1.560697 0.000000 15 C 5.865718 3.896555 2.549468 1.529058 0.000000 16 C 5.365593 2.890850 2.504355 1.499483 2.477891 17 C 7.051024 4.639897 4.772306 3.904282 4.685850 18 C 6.700128 4.260885 4.239855 3.656704 4.326656 19 C 10.731555 8.839536 8.886224 8.881976 9.188699 20 C 7.541470 5.241383 5.252132 4.912794 5.437322 21 C 8.514150 6.297173 6.504442 6.129580 6.727591 22 C 9.470858 7.371564 7.565139 7.320022 7.830171 23 C 9.563343 7.550464 7.588955 7.508395 7.866213 24 C 8.710642 6.698753 6.551278 6.559041 6.801902 25 C 7.665392 5.499315 5.297729 5.201109 5.501805 26 C 3.284345 2.527247 1.516997 2.516181 3.005742 27 C 4.008800 3.633583 2.525262 3.556249 3.571270 28 C 4.590723 4.769543 3.793386 4.697304 4.575912 29 C 4.608834 5.105215 4.333832 5.072141 5.083844 30 C 3.984364 4.384557 3.832226 4.405729 4.704350 31 C 3.270416 3.083126 2.547363 3.132722 3.708991 32 H 3.121903 4.451629 5.122448 6.637848 7.566994 33 H 1.077268 2.825483 3.694772 4.708682 5.894206 34 H 4.688435 2.630654 1.919825 2.488757 3.018204 35 H 4.640149 2.756080 2.158122 1.089786 2.154433 36 H 7.916397 5.580490 5.822229 4.937587 5.691755 37 H 8.677327 6.465541 6.804491 6.303463 7.014475 38 H 10.289439 8.238908 8.529161 8.252220 8.808369 39 H 9.024630 7.151203 6.885048 7.027377 7.135083 40 H 7.135789 5.003731 4.570186 4.567952 4.725095 41 H 4.511043 3.889859 2.720616 3.782429 3.658888 42 H 5.432108 6.152187 5.413168 6.115661 6.040545 43 H 4.444578 5.043073 4.676420 5.093783 5.455344 44 H 2.643312 1.086510 2.181955 2.664601 4.135089 45 H 3.274586 1.087473 2.157158 2.844140 4.209712 46 H 6.176244 4.171161 2.769009 2.156978 1.088265 47 H 6.754593 4.687154 3.498853 2.164343 1.088414 48 H 5.817777 4.236536 2.804679 2.165256 1.088534 16 17 18 19 20 16 C 0.000000 17 C 2.424738 0.000000 18 C 2.222859 1.367278 0.000000 19 C 7.715958 6.598492 5.684845 0.000000 20 C 3.586192 2.530856 1.466123 4.218800 0.000000 21 C 4.713239 3.017064 2.496369 3.708742 1.398612 22 C 5.963764 4.393687 3.763862 2.446840 2.416893 23 C 6.305396 5.195581 4.257513 1.427337 2.791464 24 C 5.520646 4.936665 3.752989 2.447207 2.417200 25 C 4.140139 3.759415 2.478667 3.710002 1.398057 26 C 3.835225 6.191284 5.724602 10.265978 6.738330 27 C 4.830181 7.190574 6.535352 10.545579 7.369980 28 C 6.073295 8.468939 7.879656 11.889352 8.746172 29 C 6.522260 8.909892 8.509408 12.908569 9.521743 30 C 5.827023 8.130491 7.909555 12.689215 9.048324 31 C 4.497663 6.777244 6.558725 11.432034 7.715208 32 H 7.052455 8.482490 7.715770 10.087651 8.019301 33 H 5.476365 7.185614 7.019600 11.446522 8.012981 34 H 2.483203 4.227127 3.216618 7.094515 3.813237 35 H 2.117413 4.259097 4.326333 9.774966 5.691021 36 H 3.479401 1.076108 2.206739 6.597663 2.933327 37 H 4.823375 2.721985 2.721315 4.571313 2.155188 38 H 6.850941 5.053067 4.635138 2.666356 3.396717 39 H 6.157605 5.874067 4.619237 2.667574 3.396984 40 H 3.755300 4.028834 2.675657 4.581733 2.143804 41 H 4.851538 7.107952 6.275970 9.813917 6.929439 42 H 7.579633 9.969784 9.581586 13.931362 10.590410 43 H 6.471239 8.677653 8.598691 13.560424 9.808340 44 H 3.044686 4.659082 4.598336 9.540249 5.744157 45 H 2.627114 3.921683 3.449449 7.857678 4.311193 46 H 2.745577 4.787271 4.142565 8.469708 5.014533 47 H 2.699519 4.530241 4.395358 9.374462 5.557806 48 H 3.427788 5.715882 5.375659 10.148111 6.474662 21 22 23 24 25 21 C 0.000000 22 C 1.381094 0.000000 23 C 2.404411 1.398569 0.000000 24 C 2.782118 2.420868 1.397310 0.000000 25 C 2.408858 2.782297 2.404511 1.382349 0.000000 26 C 8.012221 9.052651 9.005780 7.897636 6.686826 27 C 8.707250 9.621521 9.379039 8.154975 7.062205 28 C 10.084314 11.003284 10.743181 9.500732 8.428318 29 C 10.817554 11.833541 11.701866 10.519238 9.369332 30 C 10.273665 11.383598 11.412577 10.328113 9.096285 31 C 8.916925 10.046170 10.130297 9.095369 7.835787 32 H 8.924841 9.490029 9.225028 8.348999 7.709438 33 H 8.968934 10.021639 10.219166 9.394737 8.267233 34 H 5.152805 6.030595 5.850913 4.715416 3.533949 35 H 6.800403 8.062584 8.378108 7.512805 6.141060 36 H 2.912898 4.236757 5.266201 5.285226 4.290383 37 H 1.080743 2.126648 3.379151 3.862713 3.392923 38 H 2.140621 1.080206 2.151258 3.398709 3.862479 39 H 3.862414 3.399042 2.150253 1.080309 2.141717 40 H 3.385864 3.861976 3.384667 2.137260 1.079715 41 H 8.289389 9.091687 8.716531 7.435970 6.440869 42 H 11.892407 12.899745 12.742364 11.540274 10.409884 43 H 10.982328 12.142597 12.256759 11.222453 9.960673 44 H 6.697440 7.870318 8.209824 7.457485 6.210069 45 H 5.294362 6.344287 6.569382 5.809134 4.644105 46 H 6.366921 7.340536 7.209747 6.053636 4.834070 47 H 6.753178 7.895543 8.037893 7.070891 5.770440 48 H 7.782644 8.868972 8.850518 7.731447 6.462151 26 27 28 29 30 26 C 0.000000 27 C 1.390992 0.000000 28 C 2.398635 1.382568 0.000000 29 C 2.816861 2.424896 1.382254 0.000000 30 C 2.437530 2.783507 2.377181 1.387902 0.000000 31 C 1.389861 2.373249 2.711451 2.385606 1.380256 32 H 5.154549 5.153606 5.737266 6.290369 6.285614 33 H 3.376749 4.280720 4.708001 4.423251 3.542141 34 H 3.182349 3.591019 4.972854 5.854671 5.615439 35 H 2.707612 3.937021 4.875069 4.946442 4.034979 36 H 7.234195 8.259136 9.530698 9.936400 9.108495 37 H 8.315782 9.148238 10.507431 11.125364 10.458774 38 H 10.029978 10.645773 12.028331 12.826255 12.328015 39 H 8.119688 8.194899 9.492660 10.605642 10.554535 40 H 5.865147 6.120228 7.467900 8.464110 8.287380 41 H 2.141149 1.078103 2.142166 3.396475 3.861519 42 H 3.896241 3.395861 2.139983 1.079632 2.158583 43 H 3.400605 3.862790 3.371585 2.159364 1.079861 44 H 2.894134 4.191791 5.170260 5.230611 4.258150 45 H 3.444163 4.433285 5.669353 6.124893 5.452226 46 H 3.360342 3.614602 4.720440 5.487971 5.325879 47 H 3.997709 4.614387 5.526552 5.915982 5.450466 48 H 2.665528 3.041462 3.798865 4.218212 3.953025 31 32 33 34 35 31 C 0.000000 32 H 5.741302 0.000000 33 H 2.921573 4.151636 0.000000 34 H 4.417111 5.366228 5.232032 0.000000 35 H 2.800385 7.010475 4.403891 3.497018 0.000000 36 H 7.758651 9.327495 8.021698 5.262934 5.199481 37 H 9.084064 9.357156 9.030193 5.696134 6.824279 38 H 10.976193 10.298731 10.819834 7.058136 8.934700 39 H 9.394180 8.371347 9.775503 4.978619 8.040940 40 H 7.083784 7.195960 7.748805 2.716712 5.587126 41 H 3.357942 5.069865 4.977227 3.152191 4.413936 42 H 3.376659 6.976390 5.196647 6.903761 5.944069 43 H 2.129074 6.966628 3.775753 6.533067 4.526031 44 H 2.967474 5.151657 2.547870 3.531931 2.453767 45 H 4.131540 4.675368 3.710365 2.389962 3.255059 46 H 4.353413 7.435365 6.382046 2.559210 3.053792 47 H 4.502434 8.582435 6.692595 3.847557 2.510968 48 H 3.201695 7.604562 5.768853 3.658638 2.478252 36 37 38 39 40 36 H 0.000000 37 H 2.272079 0.000000 38 H 4.690428 2.451031 0.000000 39 H 6.299370 4.942983 4.289953 0.000000 40 H 4.762589 4.284735 4.942171 2.467538 0.000000 41 H 8.181140 8.841782 10.139797 7.371720 5.447293 42 H 10.991686 12.203649 13.897186 11.588055 9.485495 43 H 9.602681 11.082407 13.053107 11.502845 9.197951 44 H 5.519718 6.697846 8.672664 8.002299 5.798424 45 H 4.818956 5.474454 7.189081 6.339737 4.297687 46 H 5.805105 6.809867 8.363188 6.275434 3.955428 47 H 5.433826 6.947287 8.823564 7.480346 5.109930 48 H 6.720760 8.076279 9.859515 7.983268 5.616107 41 42 43 44 45 41 H 0.000000 42 H 4.276477 0.000000 43 H 4.940872 2.518417 0.000000 44 H 4.650730 6.240101 4.710550 0.000000 45 H 4.476334 7.181772 6.118687 1.767790 0.000000 46 H 3.376037 6.440201 6.189290 4.649253 4.325697 47 H 4.724905 6.820028 6.076946 4.769606 4.903376 48 H 3.319179 5.107783 4.708649 4.428052 4.774658 46 47 48 46 H 0.000000 47 H 1.769966 0.000000 48 H 1.768342 1.767383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390961 0.0703739 0.0657286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3550081701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3151663236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.006929 0.000130 0.001036 Rot= 1.000000 0.000031 -0.000090 0.000161 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 3.77D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508791 A.U. after 8 cycles NFock= 8 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 -0.000029903 0.000009968 -0.000005122 2 9 0.000026289 0.000007578 -0.000007052 3 9 0.000053975 -0.000025666 -0.000035521 4 8 0.000019582 -0.000047622 0.000006524 5 7 0.000025641 0.000167090 -0.000016652 6 7 0.000016671 -0.000030715 0.000024759 7 7 0.000074186 0.000063964 -0.000028730 8 7 -0.000060784 0.000014460 -0.000019693 9 7 -0.000021538 -0.000045155 -0.000012152 10 6 -0.000029002 -0.000045801 0.000006845 11 6 -0.000017018 -0.000061814 0.000052902 12 6 -0.000013861 -0.000092702 -0.000005057 13 6 -0.000097622 0.000104680 -0.000048450 14 6 -0.000015570 -0.000044561 -0.000031787 15 6 0.000026311 0.000013488 0.000020522 16 6 0.000107078 -0.000013450 -0.000012062 17 6 0.000005744 0.000011148 -0.000037270 18 6 0.000023251 -0.000035904 0.000033849 19 6 0.000054236 0.000058007 0.000037822 20 6 0.000021357 -0.000008288 -0.000005619 21 6 -0.000000310 -0.000000387 -0.000067838 22 6 0.000069713 -0.000040408 -0.000001764 23 6 -0.000061166 -0.000017069 -0.000016950 24 6 0.000010685 -0.000027201 0.000050326 25 6 -0.000069047 0.000053346 0.000021908 26 6 0.000002290 -0.000060661 0.000003716 27 6 -0.000002320 0.000012770 -0.000018389 28 6 -0.000078032 0.000032565 0.000110901 29 6 0.000005312 -0.000007915 -0.000024285 30 6 0.000007477 -0.000006674 -0.000014355 31 6 -0.000010587 0.000018441 0.000048383 32 1 0.000003021 0.000002484 -0.000005808 33 1 -0.000015623 -0.000026998 -0.000023270 34 1 0.000006445 0.000023114 0.000011841 35 1 0.000010028 0.000020618 0.000016080 36 1 0.000006216 0.000011013 -0.000009318 37 1 -0.000005758 0.000001889 -0.000001145 38 1 0.000010177 -0.000006932 -0.000012024 39 1 -0.000019199 -0.000001309 0.000011604 40 1 -0.000008639 0.000001973 0.000001851 41 1 0.000012958 -0.000011127 -0.000013396 42 1 -0.000005898 0.000003924 0.000007537 43 1 0.000003903 0.000004751 0.000001514 44 1 -0.000008710 0.000016901 0.000013556 45 1 0.000023998 0.000011657 -0.000010845 46 1 -0.000023354 -0.000007226 -0.000009313 47 1 -0.000029546 -0.000012147 -0.000005361 48 1 -0.000003059 0.000011901 0.000016791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167090 RMS 0.000036401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078432 RMS 0.000020404 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= -7.87D-07 DEPred=-1.18D-06 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.7838D-01 6.3560D-02 Trust test= 6.67D-01 RLast= 2.12D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00381 0.00429 0.00782 0.00873 Eigenvalues --- 0.01081 0.01220 0.01405 0.01680 0.01773 Eigenvalues --- 0.01836 0.01848 0.01873 0.02106 0.02119 Eigenvalues --- 0.02133 0.02179 0.02191 0.02224 0.02226 Eigenvalues --- 0.02227 0.02243 0.02255 0.02261 0.02268 Eigenvalues --- 0.02281 0.02297 0.02304 0.02316 0.02317 Eigenvalues --- 0.02328 0.02374 0.02404 0.02525 0.02579 Eigenvalues --- 0.02613 0.03784 0.04575 0.04989 0.05219 Eigenvalues --- 0.05467 0.05639 0.05699 0.05927 0.06359 Eigenvalues --- 0.07091 0.07861 0.08191 0.09670 0.12769 Eigenvalues --- 0.15821 0.15856 0.15929 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16034 0.16124 0.16225 0.17114 Eigenvalues --- 0.18985 0.19509 0.20998 0.22019 0.22412 Eigenvalues --- 0.22494 0.22927 0.23451 0.23549 0.23804 Eigenvalues --- 0.24146 0.24568 0.24632 0.24991 0.24997 Eigenvalues --- 0.25003 0.25158 0.25614 0.26137 0.26794 Eigenvalues --- 0.29335 0.29503 0.29971 0.30548 0.31080 Eigenvalues --- 0.32030 0.33507 0.34803 0.34958 0.34996 Eigenvalues --- 0.35051 0.35105 0.35430 0.35529 0.35832 Eigenvalues --- 0.35950 0.35989 0.35996 0.36011 0.36043 Eigenvalues --- 0.36251 0.36307 0.36414 0.36486 0.37626 Eigenvalues --- 0.38636 0.40140 0.41321 0.42163 0.42917 Eigenvalues --- 0.43635 0.44484 0.45468 0.46098 0.46594 Eigenvalues --- 0.47289 0.47473 0.47693 0.47923 0.48348 Eigenvalues --- 0.48424 0.48900 0.49923 0.50346 0.53083 Eigenvalues --- 0.53302 0.53592 0.54584 0.56998 0.60204 Eigenvalues --- 0.64314 0.66617 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.77230942D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84573 0.45919 -0.18976 0.01338 -0.12056 RFO-DIIS coefs: -0.03106 0.00200 0.02470 -0.00972 0.00609 Iteration 1 RMS(Cart)= 0.00130805 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27295 0.00000 0.00014 -0.00011 0.00003 3.27298 R2 3.23615 -0.00001 -0.00005 0.00003 -0.00002 3.23613 R3 2.56362 -0.00002 -0.00003 0.00001 -0.00002 2.56361 R4 2.53763 0.00007 -0.00006 0.00010 0.00004 2.53768 R5 2.65279 0.00004 -0.00009 0.00012 0.00003 2.65282 R6 1.83633 -0.00000 -0.00006 0.00004 -0.00002 1.83631 R7 2.54819 0.00000 0.00006 -0.00004 0.00001 2.54820 R8 2.53875 -0.00006 0.00001 -0.00006 -0.00004 2.53871 R9 2.72364 0.00007 -0.00004 0.00013 0.00010 2.72374 R10 2.49214 -0.00001 -0.00002 0.00001 -0.00001 2.49212 R11 2.56260 0.00002 0.00005 -0.00002 0.00004 2.56264 R12 2.48975 0.00006 0.00001 0.00004 0.00006 2.48981 R13 2.45888 -0.00002 -0.00001 -0.00000 -0.00002 2.45886 R14 2.60064 0.00002 0.00004 -0.00001 0.00003 2.60067 R15 2.19051 -0.00000 0.00003 -0.00003 0.00000 2.19051 R16 2.03580 -0.00000 0.00002 -0.00002 0.00000 2.03580 R17 2.03574 0.00002 -0.00002 0.00004 0.00002 2.03576 R18 2.92483 0.00001 0.00008 -0.00004 0.00004 2.92486 R19 2.05321 0.00002 -0.00005 0.00007 0.00002 2.05323 R20 2.05503 -0.00001 -0.00004 0.00004 -0.00001 2.05502 R21 2.94929 -0.00001 0.00029 -0.00031 -0.00002 2.94927 R22 2.86671 -0.00006 0.00015 -0.00025 -0.00011 2.86660 R23 2.88950 -0.00001 -0.00002 -0.00001 -0.00002 2.88948 R24 2.83361 -0.00003 0.00011 -0.00017 -0.00006 2.83355 R25 2.05940 -0.00000 -0.00008 0.00009 0.00001 2.05941 R26 2.05652 -0.00001 0.00000 -0.00002 -0.00002 2.05650 R27 2.05680 0.00003 -0.00007 0.00011 0.00005 2.05685 R28 2.05703 -0.00001 0.00004 -0.00007 -0.00002 2.05701 R29 2.58378 0.00000 -0.00001 0.00001 0.00000 2.58378 R30 2.03355 -0.00001 0.00003 -0.00005 -0.00002 2.03353 R31 2.77057 0.00002 -0.00003 0.00006 0.00003 2.77060 R32 2.69728 0.00003 -0.00011 0.00014 0.00003 2.69731 R33 2.64299 -0.00003 0.00010 -0.00013 -0.00003 2.64296 R34 2.64195 -0.00007 0.00015 -0.00022 -0.00007 2.64187 R35 2.60989 0.00005 -0.00008 0.00013 0.00006 2.60995 R36 2.04231 0.00000 -0.00002 0.00003 0.00000 2.04231 R37 2.64291 -0.00007 0.00014 -0.00022 -0.00008 2.64283 R38 2.04129 -0.00001 0.00002 -0.00004 -0.00002 2.04127 R39 2.64053 -0.00004 0.00008 -0.00013 -0.00005 2.64049 R40 2.61226 0.00005 -0.00008 0.00014 0.00006 2.61232 R41 2.04149 -0.00002 0.00003 -0.00006 -0.00003 2.04146 R42 2.04037 -0.00000 -0.00001 0.00000 -0.00001 2.04036 R43 2.62859 -0.00002 0.00006 -0.00007 -0.00001 2.62858 R44 2.62646 -0.00001 0.00000 -0.00005 -0.00004 2.62641 R45 2.61268 -0.00005 0.00006 -0.00012 -0.00006 2.61262 R46 2.03732 0.00001 0.00000 0.00001 0.00001 2.03733 R47 2.61208 -0.00000 0.00006 -0.00005 0.00001 2.61209 R48 2.62276 -0.00001 -0.00004 0.00002 -0.00002 2.62274 R49 2.04021 -0.00001 0.00002 -0.00003 -0.00001 2.04020 R50 2.60831 0.00001 0.00002 -0.00001 0.00002 2.60832 R51 2.04064 -0.00000 -0.00001 0.00000 -0.00000 2.04064 A1 1.56186 -0.00002 0.00007 -0.00012 -0.00005 1.56181 A2 1.85722 -0.00001 -0.00016 0.00021 0.00005 1.85727 A3 1.91571 0.00003 -0.00013 0.00013 0.00001 1.91572 A4 2.12626 -0.00003 0.00000 -0.00011 -0.00011 2.12616 A5 2.23867 0.00000 0.00014 -0.00006 0.00008 2.23874 A6 1.78408 -0.00002 0.00025 -0.00025 0.00001 1.78409 A7 1.78510 -0.00004 0.00020 -0.00022 -0.00003 1.78507 A8 1.95853 0.00001 -0.00007 0.00010 0.00003 1.95856 A9 2.01233 0.00003 -0.00028 0.00028 0.00000 2.01233 A10 2.12085 -0.00000 0.00014 -0.00011 0.00004 2.12088 A11 2.14998 -0.00002 0.00014 -0.00018 -0.00004 2.14994 A12 1.92753 0.00001 -0.00004 0.00005 0.00001 1.92754 A13 2.13866 -0.00003 -0.00009 -0.00003 -0.00012 2.13855 A14 2.21692 0.00002 0.00012 -0.00001 0.00011 2.21703 A15 1.97223 0.00002 -0.00012 0.00022 0.00010 1.97233 A16 1.87953 -0.00001 0.00026 -0.00025 0.00001 1.87953 A17 1.88460 -0.00002 -0.00009 -0.00003 -0.00012 1.88448 A18 1.93082 -0.00001 0.00001 -0.00003 -0.00002 1.93080 A19 1.89590 0.00001 0.00007 -0.00001 0.00006 1.89596 A20 1.89911 0.00000 -0.00014 0.00011 -0.00003 1.89908 A21 1.91529 -0.00001 0.00008 -0.00004 0.00004 1.91533 A22 1.92800 -0.00001 0.00001 -0.00008 -0.00007 1.92793 A23 1.86646 0.00001 -0.00013 0.00020 0.00007 1.86653 A24 1.90100 0.00004 0.00008 -0.00003 0.00005 1.90105 A25 1.93898 -0.00001 -0.00012 0.00013 0.00001 1.93899 A26 1.91416 -0.00002 0.00008 -0.00018 -0.00010 1.91406 A27 1.94081 0.00003 -0.00019 0.00031 0.00012 1.94094 A28 1.91685 0.00001 0.00010 -0.00013 -0.00003 1.91682 A29 1.87968 -0.00002 0.00015 -0.00028 -0.00013 1.87955 A30 1.91641 -0.00003 0.00020 -0.00016 0.00004 1.91644 A31 1.91223 0.00000 -0.00015 0.00017 0.00002 1.91226 A32 1.89702 0.00001 -0.00011 0.00008 -0.00003 1.89699 A33 1.91729 0.00003 -0.00001 0.00013 0.00012 1.91741 A34 1.92732 0.00001 -0.00010 0.00012 0.00002 1.92734 A35 1.92847 -0.00003 0.00006 -0.00017 -0.00011 1.92835 A36 1.89909 -0.00001 0.00004 -0.00005 -0.00001 1.89908 A37 1.89637 0.00000 0.00003 -0.00001 0.00002 1.89639 A38 1.89467 0.00000 -0.00002 -0.00001 -0.00003 1.89464 A39 1.98554 0.00001 -0.00004 0.00006 0.00002 1.98556 A40 2.14992 -0.00007 -0.00009 -0.00013 -0.00023 2.14969 A41 2.14770 0.00006 0.00013 0.00007 0.00021 2.14791 A42 1.92911 0.00004 -0.00011 0.00020 0.00009 1.92920 A43 2.10665 -0.00002 0.00005 -0.00012 -0.00007 2.10658 A44 2.24726 -0.00001 0.00005 -0.00008 -0.00002 2.24724 A45 1.98968 -0.00004 0.00015 -0.00024 -0.00009 1.98959 A46 2.08516 0.00005 -0.00009 0.00018 0.00009 2.08525 A47 2.20831 -0.00001 -0.00006 0.00006 -0.00000 2.20831 A48 2.11584 0.00001 -0.00004 0.00007 0.00004 2.11588 A49 2.09158 0.00003 -0.00005 0.00011 0.00005 2.09163 A50 2.07577 -0.00003 0.00009 -0.00018 -0.00009 2.07568 A51 2.10827 0.00002 -0.00005 0.00010 0.00005 2.10831 A52 2.09790 -0.00001 0.00011 -0.00012 -0.00001 2.09789 A53 2.07692 -0.00001 -0.00005 0.00002 -0.00003 2.07688 A54 2.09028 0.00001 -0.00007 0.00010 0.00003 2.09031 A55 2.10065 0.00000 -0.00007 0.00009 0.00002 2.10067 A56 2.09223 -0.00002 0.00014 -0.00019 -0.00005 2.09218 A57 2.09368 0.00001 -0.00010 0.00012 0.00002 2.09370 A58 2.09573 0.00002 -0.00005 0.00009 0.00005 2.09578 A59 2.09377 -0.00003 0.00014 -0.00021 -0.00007 2.09370 A60 2.09043 0.00002 -0.00010 0.00014 0.00004 2.09047 A61 2.09230 -0.00002 0.00014 -0.00018 -0.00004 2.09226 A62 2.10045 -0.00000 -0.00004 0.00005 0.00000 2.10045 A63 2.10783 0.00002 -0.00002 0.00006 0.00004 2.10787 A64 2.08146 -0.00001 0.00007 -0.00012 -0.00005 2.08141 A65 2.09388 -0.00000 -0.00006 0.00006 0.00000 2.09388 A66 2.10281 0.00001 0.00001 0.00010 0.00010 2.10291 A67 2.13532 -0.00002 0.00009 -0.00022 -0.00013 2.13519 A68 2.04504 0.00001 -0.00010 0.00013 0.00003 2.04507 A69 2.08959 -0.00001 0.00008 -0.00012 -0.00004 2.08955 A70 2.08967 0.00002 -0.00006 0.00015 0.00008 2.08976 A71 2.10392 -0.00001 -0.00002 -0.00003 -0.00005 2.10387 A72 2.06932 -0.00002 0.00005 -0.00008 -0.00003 2.06929 A73 2.07448 -0.00001 0.00003 -0.00004 -0.00001 2.07447 A74 2.13939 0.00003 -0.00008 0.00012 0.00004 2.13943 A75 2.06327 -0.00001 0.00004 -0.00005 -0.00002 2.06325 A76 2.09864 0.00001 -0.00004 0.00007 0.00002 2.09867 A77 2.12126 -0.00000 0.00001 -0.00001 -0.00001 2.12125 A78 2.07762 -0.00000 -0.00001 -0.00000 -0.00001 2.07761 A79 2.12226 0.00000 -0.00000 0.00001 0.00001 2.12227 A80 2.08330 0.00000 0.00001 -0.00001 0.00000 2.08330 A81 2.07442 0.00001 0.00001 -0.00005 -0.00004 2.07438 A82 2.05711 0.00000 -0.00008 0.00013 0.00004 2.05715 A83 2.15145 -0.00001 0.00007 -0.00007 -0.00000 2.15145 A84 3.14068 0.00001 0.00145 -0.00101 0.00043 3.14111 A85 3.14099 0.00008 0.00030 0.00157 0.00188 3.14286 D1 0.00027 -0.00000 -0.00001 -0.00003 -0.00004 0.00023 D2 3.13501 -0.00002 0.00020 -0.00063 -0.00043 3.13458 D3 0.00547 0.00000 0.00004 -0.00001 0.00003 0.00550 D4 -3.11802 -0.00000 0.00009 -0.00018 -0.00009 -3.11812 D5 1.22699 -0.00000 -0.00101 0.00029 -0.00072 1.22627 D6 -0.86925 -0.00003 -0.00116 0.00040 -0.00076 -0.87000 D7 -2.95135 -0.00001 -0.00118 0.00054 -0.00064 -2.95199 D8 0.00629 -0.00000 -0.00010 0.00011 0.00001 0.00629 D9 3.07724 -0.00001 0.00012 -0.00043 -0.00031 3.07692 D10 -0.00819 0.00000 0.00011 -0.00012 -0.00001 -0.00820 D11 -3.13757 -0.00002 0.00044 -0.00094 -0.00049 -3.13807 D12 -3.07332 0.00001 -0.00012 0.00047 0.00035 -3.07297 D13 0.08048 -0.00001 0.00021 -0.00035 -0.00014 0.08034 D14 -1.35996 -0.00002 -0.00030 -0.00021 -0.00052 -1.36048 D15 2.78543 -0.00001 -0.00042 -0.00013 -0.00056 2.78487 D16 0.73739 0.00000 -0.00035 -0.00012 -0.00047 0.73693 D17 1.69692 -0.00003 -0.00005 -0.00085 -0.00091 1.69601 D18 -0.44087 -0.00002 -0.00017 -0.00077 -0.00095 -0.44182 D19 -2.48891 -0.00001 -0.00010 -0.00075 -0.00085 -2.48976 D20 -0.00260 -0.00000 0.00006 -0.00007 -0.00000 -0.00260 D21 3.13082 0.00000 0.00001 0.00002 0.00004 3.13085 D22 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00208 D23 -3.13534 -0.00000 0.00005 -0.00009 -0.00004 -3.13538 D24 0.00604 -0.00000 -0.00006 0.00007 0.00001 0.00605 D25 3.13475 0.00002 -0.00042 0.00093 0.00052 3.13526 D26 -0.00596 0.00000 -0.00003 0.00006 0.00004 -0.00592 D27 -3.14071 0.00002 -0.00023 0.00066 0.00043 -3.14028 D28 0.01042 -0.00000 0.00006 -0.00007 -0.00001 0.01040 D29 -3.13983 0.00000 -0.00004 0.00006 0.00003 -3.13981 D30 1.24264 0.00000 -0.00030 0.00013 -0.00017 1.24248 D31 -2.92795 0.00001 -0.00019 -0.00001 -0.00020 -2.92815 D32 -0.81769 0.00000 -0.00012 -0.00016 -0.00029 -0.81798 D33 -2.93166 -0.00000 -0.00004 -0.00007 -0.00011 -2.93177 D34 -0.81906 0.00000 0.00007 -0.00021 -0.00014 -0.81920 D35 1.29119 -0.00000 0.00014 -0.00037 -0.00023 1.29096 D36 -0.84824 0.00001 -0.00016 0.00004 -0.00012 -0.84836 D37 1.26435 0.00001 -0.00005 -0.00010 -0.00015 1.26420 D38 -2.90858 0.00001 0.00002 -0.00026 -0.00024 -2.90881 D39 -0.97463 -0.00000 -0.00059 -0.00013 -0.00072 -0.97536 D40 1.15020 -0.00002 -0.00041 -0.00021 -0.00062 1.14958 D41 -3.06991 -0.00001 -0.00040 -0.00034 -0.00074 -3.07065 D42 -3.07943 -0.00001 -0.00075 -0.00001 -0.00076 -3.08019 D43 -0.95460 -0.00002 -0.00057 -0.00009 -0.00066 -0.95525 D44 1.10848 -0.00001 -0.00056 -0.00022 -0.00078 1.10770 D45 1.07835 -0.00001 -0.00070 -0.00004 -0.00074 1.07762 D46 -3.08000 -0.00002 -0.00051 -0.00013 -0.00064 -3.08064 D47 -1.01692 -0.00002 -0.00050 -0.00026 -0.00076 -1.01768 D48 0.08089 0.00000 0.00011 -0.00007 0.00005 0.08094 D49 -3.06662 0.00001 -0.00010 0.00030 0.00019 -3.06642 D50 2.17056 -0.00001 0.00007 0.00008 0.00015 2.17071 D51 -0.97695 0.00000 -0.00015 0.00044 0.00029 -0.97665 D52 -2.01013 0.00002 0.00013 0.00001 0.00015 -2.00998 D53 1.12555 0.00003 -0.00008 0.00038 0.00029 1.12584 D54 1.01799 0.00001 0.00039 0.00018 0.00057 1.01856 D55 3.11270 0.00002 0.00037 0.00027 0.00064 3.11334 D56 -1.07408 0.00001 0.00031 0.00022 0.00054 -1.07354 D57 -1.10710 -0.00000 0.00026 0.00025 0.00050 -1.10660 D58 0.98761 0.00000 0.00024 0.00034 0.00057 0.98819 D59 3.08402 -0.00001 0.00018 0.00029 0.00047 3.08449 D60 3.09386 0.00000 0.00036 0.00014 0.00050 3.09436 D61 -1.09461 0.00001 0.00034 0.00023 0.00057 -1.09404 D62 1.00179 -0.00000 0.00029 0.00018 0.00047 1.00226 D63 2.29441 -0.00000 -0.00046 0.00079 0.00032 2.29473 D64 -0.85467 -0.00002 -0.00025 0.00014 -0.00011 -0.85477 D65 -1.84943 0.00002 -0.00051 0.00098 0.00048 -1.84896 D66 1.28468 0.00001 -0.00029 0.00034 0.00005 1.28473 D67 0.24209 0.00001 -0.00064 0.00115 0.00051 0.24260 D68 -2.90698 -0.00000 -0.00042 0.00050 0.00008 -2.90690 D69 -0.01003 -0.00000 -0.00006 0.00005 -0.00002 -0.01004 D70 3.14095 -0.00000 0.00004 -0.00010 -0.00006 3.14089 D71 3.11161 0.00000 -0.00012 0.00024 0.00012 3.11173 D72 -0.02060 0.00000 -0.00002 0.00009 0.00008 -0.02053 D73 2.93215 0.00002 0.00062 0.00068 0.00131 2.93346 D74 -0.20864 0.00001 0.00058 0.00067 0.00125 -0.20739 D75 -0.21928 0.00002 0.00052 0.00084 0.00135 -0.21793 D76 2.92311 0.00001 0.00047 0.00082 0.00129 2.92440 D77 3.13596 -0.00000 -0.00001 -0.00002 -0.00003 3.13593 D78 -0.02079 -0.00000 0.00012 -0.00008 0.00004 -0.02075 D79 -0.00642 -0.00000 0.00003 -0.00000 0.00003 -0.00640 D80 3.12001 0.00000 0.00016 -0.00006 0.00010 3.12011 D81 -3.13894 0.00000 -0.00002 0.00010 0.00008 -3.13886 D82 -0.00421 0.00000 -0.00001 0.00004 0.00002 -0.00419 D83 0.00343 0.00000 -0.00006 0.00009 0.00003 0.00345 D84 3.13816 0.00000 -0.00005 0.00002 -0.00003 3.13812 D85 0.00502 -0.00000 0.00002 -0.00006 -0.00004 0.00498 D86 3.13874 -0.00000 0.00006 -0.00007 -0.00000 3.13874 D87 -3.12159 -0.00000 -0.00011 -0.00000 -0.00011 -3.12170 D88 0.01213 -0.00000 -0.00006 -0.00001 -0.00007 0.01206 D89 3.13865 -0.00000 0.00001 -0.00006 -0.00005 3.13860 D90 -0.00058 -0.00000 -0.00005 0.00004 -0.00000 -0.00058 D91 0.00489 -0.00000 -0.00003 -0.00005 -0.00009 0.00480 D92 -3.13434 -0.00000 -0.00009 0.00005 -0.00004 -3.13438 D93 3.14159 0.00001 -0.00003 0.00014 0.00011 -3.14149 D94 0.00251 0.00000 -0.00001 0.00008 0.00007 0.00258 D95 -0.00237 0.00000 0.00002 0.00004 0.00006 -0.00231 D96 -3.14145 0.00000 0.00004 -0.00002 0.00002 -3.14143 D97 0.00091 -0.00000 0.00003 -0.00010 -0.00007 0.00084 D98 -3.13377 -0.00000 0.00003 -0.00004 -0.00001 -3.13378 D99 3.13998 -0.00000 0.00001 -0.00004 -0.00003 3.13995 D100 0.00530 0.00000 0.00000 0.00002 0.00003 0.00533 D101 3.13379 0.00000 -0.00011 0.00019 0.00008 3.13387 D102 -0.01131 0.00000 0.00003 0.00005 0.00008 -0.01123 D103 -0.00219 -0.00001 0.00009 -0.00015 -0.00006 -0.00225 D104 3.13590 -0.00000 0.00023 -0.00029 -0.00006 3.13584 D105 0.02921 0.00001 0.00038 -0.00044 -0.00005 0.02915 D106 -3.13428 0.00000 -0.00002 0.00006 0.00004 -3.13424 D107 -3.11811 0.00001 0.00017 -0.00008 0.00009 -3.11802 D108 0.00159 0.00001 -0.00023 0.00041 0.00018 0.00177 D109 -3.14109 -0.00000 -0.00002 -0.00002 -0.00004 -3.14112 D110 -0.00080 -0.00000 0.00010 -0.00022 -0.00012 -0.00092 D111 0.00404 -0.00000 -0.00016 0.00012 -0.00004 0.00401 D112 -3.13886 -0.00000 -0.00004 -0.00007 -0.00011 -3.13897 D113 -3.13848 0.00000 -0.00004 0.00014 0.00009 -3.13839 D114 -0.00216 -0.00000 0.00008 -0.00010 -0.00001 -0.00217 D115 0.00443 0.00001 -0.00016 0.00033 0.00017 0.00460 D116 3.14075 0.00000 -0.00004 0.00010 0.00006 3.14081 D117 -0.00492 -0.00000 0.00003 -0.00008 -0.00005 -0.00497 D118 3.13330 -0.00001 0.00008 -0.00019 -0.00012 3.13318 D119 -3.14117 0.00000 -0.00010 0.00016 0.00006 -3.14111 D120 -0.00295 -0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12193 -0.00001 -0.00023 0.00019 -0.00004 3.12189 D122 0.00203 -0.00001 0.00017 -0.00030 -0.00013 0.00190 D123 -0.01636 -0.00001 -0.00027 0.00030 0.00003 -0.01634 D124 -3.13627 -0.00000 0.00013 -0.00019 -0.00006 -3.13633 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006962 0.000006 NO RMS Displacement 0.001308 0.000004 NO Predicted change in Energy=-4.076655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899906 8.103006 6.702819 2 9 0 -1.710073 11.022490 3.032327 3 9 0 2.319245 9.188803 -0.078380 4 8 0 1.180557 8.318680 4.483661 5 7 0 1.078210 11.284809 4.984215 6 7 0 2.359173 11.072489 5.348036 7 7 0 2.164417 13.019948 4.218415 8 7 0 -0.478052 7.324000 6.510687 9 7 0 3.569636 4.006698 12.031570 10 6 0 2.966447 12.139958 4.867523 11 6 0 0.983564 12.442703 4.309590 12 6 0 0.044959 10.312493 5.238089 13 6 0 0.064491 9.133306 4.235728 14 6 0 -1.254583 8.314009 4.392367 15 6 0 -1.252350 7.083283 3.485014 16 6 0 -1.424254 7.891575 5.821041 17 6 0 -2.168449 7.377355 8.070667 18 6 0 -0.875373 7.029020 7.794858 19 6 0 2.816364 4.520063 11.315534 20 6 0 0.070174 6.386771 8.713020 21 6 0 -0.198809 6.292880 10.082290 22 6 0 0.695263 5.680037 10.938190 23 6 0 1.887732 5.151045 10.434145 24 6 0 2.169966 5.243408 9.068781 25 6 0 1.266183 5.855926 8.220858 26 6 0 0.189382 9.631901 2.808523 27 6 0 1.220979 9.181489 1.991343 28 6 0 1.314446 9.639375 0.690185 29 6 0 0.414436 10.539596 0.151457 30 6 0 -0.616566 10.999511 0.958773 31 6 0 -0.707008 10.539639 2.257029 32 1 0 4.025154 12.291615 4.996800 33 1 0 0.048415 12.814255 3.924913 34 1 0 1.008727 7.866602 5.326494 35 1 0 -2.083973 8.966489 4.120282 36 1 0 -2.725221 7.234466 8.980376 37 1 0 -1.107834 6.713823 10.487865 38 1 0 0.481570 5.613791 11.994962 39 1 0 3.091422 4.834191 8.680845 40 1 0 1.477748 5.922620 7.164181 41 1 0 1.942923 8.480754 2.378755 42 1 0 0.523677 10.872727 -0.869664 43 1 0 -1.345428 11.709107 0.596378 44 1 0 -0.910290 10.829012 5.202867 45 1 0 0.193842 9.918652 6.240742 46 1 0 -0.398042 6.451716 3.720767 47 1 0 -2.164584 6.506319 3.625152 48 1 0 -1.187670 7.380608 2.439886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838554 0.000000 3 F 8.625726 5.410574 0.000000 4 O 4.649876 4.215767 4.781835 0.000000 5 N 5.376140 3.413678 5.618120 3.009809 0.000000 6 N 6.189602 4.682283 5.744202 3.117650 1.348449 7 N 7.483044 4.517556 5.758828 4.810432 2.185635 8 N 2.551302 5.224528 7.397173 2.801643 4.521071 9 N 9.329003 12.573108 13.231349 9.015089 10.432801 10 C 7.353869 5.146505 5.795700 4.235436 2.076135 11 C 6.296178 3.302133 5.623717 4.132393 1.343426 12 C 3.962260 2.906823 5.890662 2.415374 1.441339 13 C 3.991956 2.857668 4.868112 1.403812 2.493356 14 C 2.844257 3.064808 5.790086 2.436855 3.823332 15 C 3.756134 3.991464 5.466926 2.905604 5.033084 16 C 1.731988 4.202528 7.106318 2.959061 4.298446 17 C 1.712486 6.235542 9.477748 4.996853 5.944340 18 C 2.538646 6.271062 8.766876 4.105374 5.461497 19 C 8.172537 11.462185 12.323373 7.986228 9.427013 20 C 3.975895 7.545160 9.497284 4.780449 6.237860 21 C 4.689701 8.622940 10.861223 6.111559 7.248483 22 C 6.060889 9.840229 11.675340 6.989913 8.185960 23 C 6.749692 10.109647 11.269555 6.778072 8.245006 24 C 6.283206 9.213645 9.962880 5.608882 7.373883 25 C 4.970925 7.903944 9.005240 4.476508 6.323287 26 C 5.200650 2.364689 3.614811 2.347992 2.873283 27 C 6.351600 3.614415 2.343074 2.637749 3.660822 28 C 7.501530 4.067721 1.342881 4.019032 4.604557 29 C 7.735773 3.611944 2.346437 4.928225 4.934722 30 C 6.826233 2.344337 3.601851 4.779261 4.376967 31 C 5.523679 1.356603 4.054270 3.667894 3.343624 32 H 8.271118 6.193760 6.188297 4.913171 3.114209 33 H 6.213311 2.664472 5.858919 4.669490 2.126453 34 H 4.150610 4.755491 5.716496 0.971734 3.436004 35 H 2.842684 2.355968 6.088227 3.347962 4.015020 36 H 2.443796 7.124530 10.551167 6.054012 6.844024 37 H 4.412247 8.632053 11.380506 6.622897 7.480834 38 H 6.755541 10.695146 12.724910 8.014028 9.036980 39 H 7.105894 9.656870 9.812386 5.780088 7.702504 40 H 4.912309 7.296786 7.989415 3.607577 5.802151 41 H 6.503323 4.497995 2.584660 2.244571 3.924140 42 H 8.759839 4.498623 2.585690 5.967641 5.894508 43 H 7.260096 2.557001 4.498562 5.743393 5.030622 44 H 3.693175 2.321277 6.404042 3.345245 2.051753 45 H 3.616817 3.890665 6.706811 2.573101 2.056053 46 H 4.228323 4.804929 5.413761 2.561159 5.209070 47 H 3.544311 4.577535 6.404420 3.900213 5.932684 48 H 4.650398 3.726553 4.680779 3.265807 5.181758 6 7 8 9 10 6 N 0.000000 7 N 2.259773 0.000000 8 N 4.842806 6.684383 0.000000 9 N 9.801033 12.010775 7.607129 0.000000 10 C 1.318774 1.356089 6.144755 10.855291 0.000000 11 C 2.201854 1.317550 5.760405 11.725312 2.082011 12 C 2.438292 3.586383 3.290006 9.916541 3.465839 13 C 3.203627 4.417689 2.956921 9.967112 4.226165 14 C 4.645616 5.819423 2.463818 10.009168 5.716709 15 C 5.694534 6.888844 3.132440 10.283994 6.729007 16 C 4.965507 6.461205 1.301173 8.865770 6.183543 17 C 6.447177 8.090267 2.300832 7.744398 7.701278 18 C 5.727029 7.610682 1.376216 6.844141 7.032109 19 C 8.874364 11.092438 6.465430 1.159168 9.983094 20 C 6.206334 8.281688 2.455447 5.378081 7.501693 21 C 7.197297 9.231647 3.727939 4.819492 8.449909 22 C 7.943358 10.059229 4.866421 3.501081 9.151057 23 C 7.820118 10.031525 5.070718 2.586523 8.999767 24 C 6.917942 9.165187 4.229031 3.502378 8.114638 25 C 6.054771 8.255276 2.849961 4.821522 7.322896 26 C 3.637639 4.167425 4.413377 11.319613 4.271057 27 C 4.017307 4.536926 5.173146 11.536933 4.480135 28 C 4.984059 4.959751 6.515540 12.862346 5.141223 29 C 5.574084 5.074911 7.181671 13.920170 5.595998 30 C 5.303394 4.737225 6.659754 13.748839 5.423738 31 C 4.386311 4.271305 5.337262 12.510422 4.782256 32 H 2.094070 2.144458 6.873712 10.878205 1.077299 33 H 3.224692 2.146140 6.091494 12.477579 3.139762 34 H 3.478775 5.396335 1.976675 8.149550 4.722806 35 H 5.067955 5.872732 3.315236 10.915645 6.011324 36 H 7.333169 8.947437 3.340232 7.704122 8.565892 37 H 7.578650 9.475275 4.072700 5.620523 8.810843 38 H 8.803658 10.870042 5.824341 3.481413 9.978269 39 H 7.110566 9.369058 4.863113 3.484364 8.242043 40 H 5.531404 7.714993 2.493205 5.633670 6.793096 41 H 3.963204 4.902825 4.926668 10.762909 4.542174 42 H 6.486043 5.761175 8.250243 14.928566 6.363043 43 H 6.058680 5.211186 7.413539 14.637233 6.084454 44 H 3.281729 3.901688 3.765944 10.641659 4.106109 45 H 2.610923 4.194163 2.693795 8.937610 3.808841 46 H 5.621546 7.067922 2.924198 9.528380 6.707528 47 H 6.654519 7.843442 3.440830 10.478418 7.720678 48 H 5.887905 6.797192 4.132576 11.225669 6.767683 11 12 13 14 15 11 C 0.000000 12 C 2.506169 0.000000 13 C 3.435441 1.547770 0.000000 14 C 4.697049 2.529427 1.560686 0.000000 15 C 5.865375 3.896676 2.549556 1.529046 0.000000 16 C 5.366082 2.891239 2.504292 1.499449 2.477884 17 C 7.052562 4.640874 4.772436 3.904147 4.685502 18 C 6.701545 4.262074 4.240138 3.656766 4.326639 19 C 10.733621 8.841282 8.886983 8.882391 9.189209 20 C 7.543128 5.242812 5.252583 4.912969 5.437485 21 C 8.517182 6.299444 6.505354 6.129832 6.727461 22 C 9.473917 7.373852 7.566104 7.320348 7.830205 23 C 9.565352 7.552175 7.589663 7.508765 7.866643 24 C 8.711331 6.699663 6.551544 6.559342 6.802634 25 C 7.665736 5.499935 5.297787 5.201324 5.502511 26 C 3.283982 2.527223 1.516940 2.516036 3.005276 27 C 4.008260 3.633669 2.525281 3.556100 3.570837 28 C 4.590013 4.769498 3.793331 4.697091 4.575272 29 C 4.608231 5.105087 4.333749 5.071901 5.082999 30 C 3.983867 4.384308 3.832100 4.405515 4.703505 31 C 3.269968 3.082818 2.547201 3.132561 3.708335 32 H 3.121915 4.451639 5.122596 6.637945 7.567315 33 H 1.077280 2.825466 3.694084 4.708348 5.893178 34 H 4.687795 2.630408 1.919867 2.489044 3.019454 35 H 4.640009 2.755644 2.158021 1.089792 2.154443 36 H 7.918147 5.581475 5.822351 4.937409 5.691327 37 H 8.681307 6.468347 6.805694 6.303747 7.014079 38 H 10.293249 8.241587 8.530337 8.252566 8.808240 39 H 9.024433 7.151594 6.885039 7.027655 7.136065 40 H 7.134731 5.003369 4.569643 4.568076 4.726186 41 H 4.510602 3.890158 2.720786 3.782392 3.658757 42 H 5.431482 6.152047 5.413083 6.115409 6.039651 43 H 4.444132 5.042736 4.676268 5.093572 5.454460 44 H 2.643601 1.086524 2.181966 2.664712 4.135034 45 H 3.274728 1.087469 2.157216 2.844171 4.210086 46 H 6.176364 4.171824 2.769485 2.157045 1.088254 47 H 6.754254 4.687282 3.498949 2.164362 1.088439 48 H 5.816774 4.236186 2.804444 2.165155 1.088521 16 17 18 19 20 16 C 0.000000 17 C 2.424679 0.000000 18 C 2.222886 1.367279 0.000000 19 C 7.716177 6.598608 5.684976 0.000000 20 C 3.586264 2.530870 1.466140 4.218914 0.000000 21 C 4.713362 3.016984 2.496395 3.708779 1.398595 22 C 5.963930 4.393679 3.763932 2.446835 2.416938 23 C 6.305591 5.195679 4.257626 1.427355 2.791560 24 C 5.520781 4.936781 3.753050 2.447235 2.417224 25 C 4.140222 3.759521 2.478687 3.710069 1.398019 26 C 3.835077 6.191325 5.724703 10.266507 6.738558 27 C 4.829878 7.190361 6.535181 10.545837 7.369921 28 C 6.072970 8.468696 7.879444 11.889539 8.746057 29 C 6.522038 8.909823 8.509367 12.908937 9.521808 30 C 5.826944 8.130646 7.909731 12.689789 9.048609 31 C 4.497651 6.777480 6.558989 11.432671 7.715578 32 H 7.052359 8.482884 7.716165 10.088834 8.019933 33 H 5.476937 7.187604 7.021311 11.448862 8.014923 34 H 2.482861 4.226618 3.216240 7.094750 3.813049 35 H 2.117369 4.258877 4.326316 9.775257 5.691093 36 H 3.479325 1.076096 2.206716 6.597735 2.933309 37 H 4.823533 2.721768 2.721337 4.571318 2.155166 38 H 6.851114 5.053003 4.635196 2.666294 3.396747 39 H 6.157711 5.874201 4.619276 2.667568 3.396980 40 H 3.755319 4.028985 2.675641 4.581790 2.143736 41 H 4.851221 7.107653 6.275706 9.814070 6.929275 42 H 7.579396 9.969689 9.581512 13.931684 10.590434 43 H 6.471234 8.677928 8.598969 13.561090 9.808723 44 H 3.045461 4.660599 4.599954 9.542300 5.745954 45 H 2.627437 3.922657 3.450865 7.859764 4.312961 46 H 2.745443 4.786729 4.142383 8.470193 5.014582 47 H 2.699806 4.530047 4.395649 9.375342 5.558312 48 H 3.427721 5.715561 5.375580 10.148504 6.474727 21 22 23 24 25 21 C 0.000000 22 C 1.381125 0.000000 23 C 2.404422 1.398527 0.000000 24 C 2.782030 2.420761 1.397285 0.000000 25 C 2.408746 2.782226 2.404541 1.382381 0.000000 26 C 8.012954 9.053432 9.006252 7.897621 6.686617 27 C 8.707656 9.621985 9.379229 8.154703 7.061746 28 C 10.084671 11.003697 10.743301 9.500385 8.427802 29 C 10.818138 11.834178 11.702168 10.519038 9.368963 30 C 10.274505 11.384483 11.413095 10.328103 9.096103 31 C 8.917843 10.047121 10.130885 9.095439 7.835681 32 H 8.926863 9.492167 9.226105 8.348650 7.708732 33 H 8.972332 10.025045 10.221447 9.395642 8.267796 34 H 5.152896 6.030793 5.851068 4.715330 3.533616 35 H 6.800556 8.062802 8.378360 7.512987 6.141162 36 H 2.912655 4.236625 5.266253 5.285356 4.290518 37 H 1.080745 2.126655 3.379138 3.862628 3.392825 38 H 2.140652 1.080195 2.151180 3.398588 3.862397 39 H 3.862310 3.398917 2.150191 1.080293 2.141735 40 H 3.385749 3.861900 3.384683 2.137288 1.079710 41 H 8.289647 9.092007 8.716610 7.435617 6.440330 42 H 11.892951 12.900344 12.742621 11.540026 10.409476 43 H 10.983295 12.143606 12.257371 11.222516 9.960568 44 H 6.700109 7.872971 8.211851 7.458703 6.211029 45 H 5.296970 6.346912 6.571451 5.810403 4.645053 46 H 6.366623 7.340435 7.210128 6.054414 4.834814 47 H 6.753107 7.895694 8.038682 7.072225 5.771801 48 H 7.782502 8.868965 8.850831 7.731985 6.462637 26 27 28 29 30 26 C 0.000000 27 C 1.390987 0.000000 28 C 2.398579 1.382537 0.000000 29 C 2.816835 2.424901 1.382261 0.000000 30 C 2.437516 2.783518 2.377165 1.387892 0.000000 31 C 1.389838 2.373245 2.711412 2.385596 1.380265 32 H 5.155171 5.154518 5.738401 6.291598 6.286554 33 H 3.375438 4.279088 4.705971 4.421200 3.540266 34 H 3.182418 3.591268 4.973082 5.854834 5.615486 35 H 2.707697 3.937170 4.875201 4.946542 4.035046 36 H 7.234250 8.258933 9.530465 9.936354 9.108683 37 H 8.316865 9.148969 10.508131 11.126328 10.460022 38 H 10.031014 10.646482 12.029006 12.827185 12.329207 39 H 8.119361 8.194327 9.492001 10.605110 10.554181 40 H 5.864333 6.119183 7.466830 8.463178 8.286619 41 H 2.141202 1.078111 2.142115 3.396464 3.861538 42 H 3.896212 3.395862 2.140001 1.079629 2.158567 43 H 3.400590 3.862800 3.371575 2.159359 1.079860 44 H 2.894000 4.191721 5.170008 5.230239 4.257661 45 H 3.444180 4.433487 5.669429 6.124836 5.451992 46 H 3.360183 3.614387 4.719980 5.487336 5.325298 47 H 3.997162 4.613882 5.525733 5.914832 5.449286 48 H 2.664674 3.040716 3.797904 4.216973 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.741874 0.000000 33 H 2.919996 4.151693 0.000000 34 H 4.417068 5.365470 5.231243 0.000000 35 H 2.800454 7.010434 4.403471 3.497069 0.000000 36 H 7.758914 9.327979 8.024015 5.262397 5.199194 37 H 9.085383 9.360081 9.034630 5.696357 6.824476 38 H 10.977433 10.301679 10.824048 7.058436 8.934941 39 H 9.393914 8.370018 9.775490 4.978434 8.041102 40 H 7.083090 7.193810 7.747934 2.715905 5.587156 41 H 3.357970 5.070750 4.975842 3.152628 4.414153 42 H 3.376647 6.977750 5.194553 6.903943 5.944169 43 H 2.129083 6.967509 3.774028 6.533061 4.526069 44 H 2.966988 5.151726 2.548230 3.531824 2.453266 45 H 4.131237 4.675178 3.710624 2.389727 3.254444 46 H 4.353057 7.436218 6.381450 2.561105 3.053859 47 H 4.501552 8.582769 6.691584 3.849005 2.510794 48 H 3.200618 7.604561 5.766952 3.659625 2.478327 36 37 38 39 40 36 H 0.000000 37 H 2.271461 0.000000 38 H 4.690184 2.451044 0.000000 39 H 6.299553 4.942882 4.289810 0.000000 40 H 4.762820 4.284637 4.942084 2.467568 0.000000 41 H 8.180843 8.842331 10.140338 7.371078 5.446166 42 H 10.991614 12.204581 13.898086 11.587470 9.484539 43 H 9.603002 11.083809 13.054444 11.502552 9.197270 44 H 5.521260 6.701120 8.675734 8.002993 5.798462 45 H 4.819894 5.477531 7.192056 6.340490 4.297607 46 H 5.804476 6.809267 8.362902 6.276553 3.956719 47 H 5.433501 6.946697 8.823403 7.482088 5.111948 48 H 6.720374 8.075948 9.859385 7.984011 5.616862 41 42 43 44 45 41 H 0.000000 42 H 4.276450 0.000000 43 H 4.940890 2.518406 0.000000 44 H 4.650887 6.239696 4.709952 0.000000 45 H 4.476804 7.181708 6.118327 1.767781 0.000000 46 H 3.376108 6.439485 6.188659 4.649703 4.326690 47 H 4.724777 6.818772 6.075648 4.769498 4.903826 48 H 3.318837 5.106538 4.707368 4.427470 4.774594 46 47 48 46 H 0.000000 47 H 1.769970 0.000000 48 H 1.768335 1.767370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390996 0.0703642 0.0657214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3109902964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2711486666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.001580 -0.000113 0.000156 Rot= 1.000000 0.000002 -0.000024 0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3195 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2001 89. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508832 A.U. after 7 cycles NFock= 7 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 -0.000015985 -0.000001821 0.000002473 2 9 0.000009431 0.000017716 -0.000021696 3 9 0.000039998 -0.000018584 -0.000029015 4 8 0.000035336 -0.000012649 -0.000020252 5 7 0.000023062 0.000108558 -0.000013554 6 7 0.000020514 -0.000035194 0.000024692 7 7 0.000048553 0.000041397 -0.000020706 8 7 -0.000044856 0.000016585 -0.000008688 9 7 -0.000004871 0.000022432 0.000007188 10 6 -0.000037818 -0.000027437 0.000002208 11 6 -0.000008196 -0.000051935 0.000021298 12 6 -0.000021609 -0.000066058 0.000001330 13 6 -0.000075521 0.000072528 -0.000032110 14 6 0.000000846 -0.000013173 -0.000014861 15 6 0.000009150 0.000012392 0.000016623 16 6 0.000071390 -0.000023486 -0.000003711 17 6 -0.000000214 0.000008246 -0.000017345 18 6 0.000009026 -0.000018258 0.000023995 19 6 0.000011523 -0.000065594 -0.000016145 20 6 0.000008864 -0.000001504 -0.000006998 21 6 -0.000005265 -0.000007529 -0.000030170 22 6 0.000030430 -0.000012257 -0.000006644 23 6 -0.000028742 0.000031408 0.000008268 24 6 0.000009629 -0.000010898 0.000020942 25 6 -0.000036255 0.000023040 0.000013524 26 6 0.000024199 -0.000037264 0.000011465 27 6 0.000001621 0.000003581 -0.000000382 28 6 -0.000064319 0.000023857 0.000070535 29 6 0.000014492 -0.000004403 -0.000018835 30 6 0.000001502 -0.000000987 -0.000003467 31 6 -0.000014843 0.000011499 0.000021962 32 1 0.000001713 0.000001333 -0.000001298 33 1 -0.000003854 -0.000011298 -0.000005954 34 1 -0.000005177 0.000003121 0.000003407 35 1 0.000003417 0.000007984 0.000012640 36 1 0.000001891 0.000010794 -0.000001895 37 1 -0.000002685 -0.000001138 0.000002845 38 1 0.000002052 -0.000001654 -0.000004904 39 1 -0.000009329 -0.000001601 0.000002096 40 1 -0.000001053 -0.000001984 -0.000001054 41 1 0.000007158 -0.000007182 -0.000007147 42 1 -0.000004384 0.000002677 0.000005545 43 1 0.000002525 0.000004055 0.000000195 44 1 0.000006216 0.000009221 0.000018700 45 1 0.000022131 0.000001788 -0.000008133 46 1 -0.000011100 -0.000002168 -0.000002163 47 1 -0.000015909 -0.000003285 -0.000001070 48 1 -0.000004682 0.000005132 0.000006266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108558 RMS 0.000024345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056571 RMS 0.000013409 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= -4.04D-07 DEPred=-4.08D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.05D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00373 0.00441 0.00659 0.00787 Eigenvalues --- 0.01081 0.01167 0.01359 0.01671 0.01717 Eigenvalues --- 0.01835 0.01844 0.01873 0.02111 0.02121 Eigenvalues --- 0.02137 0.02183 0.02191 0.02223 0.02227 Eigenvalues --- 0.02229 0.02244 0.02256 0.02261 0.02267 Eigenvalues --- 0.02281 0.02296 0.02301 0.02315 0.02317 Eigenvalues --- 0.02328 0.02391 0.02488 0.02534 0.02580 Eigenvalues --- 0.03719 0.04472 0.04800 0.05048 0.05347 Eigenvalues --- 0.05459 0.05634 0.05714 0.05939 0.06517 Eigenvalues --- 0.07163 0.07999 0.08625 0.09633 0.12773 Eigenvalues --- 0.15760 0.15851 0.15890 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16011 0.16077 0.16227 0.16992 Eigenvalues --- 0.19028 0.19460 0.21055 0.22032 0.22421 Eigenvalues --- 0.22579 0.22920 0.23450 0.23504 0.23778 Eigenvalues --- 0.23964 0.24418 0.24598 0.24990 0.24996 Eigenvalues --- 0.25005 0.25081 0.25670 0.26189 0.26793 Eigenvalues --- 0.29404 0.29547 0.30003 0.30593 0.31082 Eigenvalues --- 0.33265 0.33782 0.34859 0.34951 0.35026 Eigenvalues --- 0.35055 0.35093 0.35326 0.35823 0.35936 Eigenvalues --- 0.35953 0.35983 0.35998 0.36019 0.36112 Eigenvalues --- 0.36283 0.36366 0.36459 0.36563 0.37697 Eigenvalues --- 0.38773 0.40005 0.41266 0.42157 0.42916 Eigenvalues --- 0.43549 0.44747 0.45675 0.46100 0.46486 Eigenvalues --- 0.47269 0.47310 0.47548 0.47863 0.48364 Eigenvalues --- 0.48803 0.49176 0.49839 0.50081 0.52944 Eigenvalues --- 0.53141 0.53577 0.54552 0.56693 0.60200 Eigenvalues --- 0.64401 0.66682 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.74586133D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60828 -0.11696 -0.61401 -0.03371 0.17503 RFO-DIIS coefs: -0.05158 -0.01683 0.03778 0.01762 -0.00561 Iteration 1 RMS(Cart)= 0.00184812 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27298 0.00001 0.00005 0.00002 0.00007 3.27305 R2 3.23613 -0.00001 -0.00007 0.00001 -0.00006 3.23607 R3 2.56361 -0.00001 -0.00008 0.00004 -0.00003 2.56358 R4 2.53768 0.00005 0.00009 -0.00002 0.00007 2.53774 R5 2.65282 0.00003 0.00008 -0.00007 0.00002 2.65284 R6 1.83631 0.00000 0.00002 -0.00005 -0.00003 1.83628 R7 2.54820 0.00000 0.00001 0.00001 0.00002 2.54822 R8 2.53871 -0.00004 -0.00008 0.00001 -0.00007 2.53864 R9 2.72374 0.00004 0.00015 -0.00004 0.00011 2.72385 R10 2.49212 -0.00000 -0.00002 0.00000 -0.00002 2.49210 R11 2.56264 0.00001 0.00008 -0.00002 0.00005 2.56269 R12 2.48981 0.00003 0.00010 -0.00003 0.00007 2.48988 R13 2.45886 -0.00002 0.00000 -0.00004 -0.00004 2.45882 R14 2.60067 0.00002 0.00006 0.00000 0.00006 2.60073 R15 2.19051 -0.00001 0.00004 -0.00003 0.00001 2.19052 R16 2.03580 -0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03576 0.00001 0.00001 0.00000 0.00002 2.03578 R18 2.92486 -0.00001 0.00006 -0.00001 0.00005 2.92491 R19 2.05323 -0.00000 -0.00000 0.00000 -0.00000 2.05323 R20 2.05502 -0.00001 -0.00003 0.00001 -0.00002 2.05500 R21 2.94927 0.00000 0.00006 0.00001 0.00006 2.94933 R22 2.86660 -0.00003 -0.00010 0.00002 -0.00008 2.86652 R23 2.88948 -0.00001 -0.00002 -0.00003 -0.00006 2.88942 R24 2.83355 -0.00000 -0.00003 0.00000 -0.00003 2.83352 R25 2.05941 -0.00000 -0.00001 -0.00001 -0.00002 2.05939 R26 2.05650 -0.00000 -0.00002 -0.00000 -0.00002 2.05648 R27 2.05685 0.00001 0.00002 0.00002 0.00004 2.05689 R28 2.05701 -0.00001 -0.00002 0.00000 -0.00001 2.05699 R29 2.58378 -0.00000 0.00000 0.00000 0.00000 2.58379 R30 2.03353 -0.00000 -0.00002 0.00000 -0.00002 2.03351 R31 2.77060 -0.00000 0.00005 -0.00003 0.00002 2.77062 R32 2.69731 0.00002 -0.00004 0.00005 0.00002 2.69733 R33 2.64296 -0.00001 0.00003 -0.00003 -0.00001 2.64296 R34 2.64187 -0.00003 0.00000 -0.00005 -0.00005 2.64183 R35 2.60995 0.00002 0.00004 -0.00001 0.00004 2.60998 R36 2.04231 0.00000 -0.00002 0.00002 -0.00000 2.04231 R37 2.64283 -0.00003 -0.00002 -0.00003 -0.00005 2.64278 R38 2.04127 -0.00000 -0.00003 0.00001 -0.00002 2.04125 R39 2.64049 -0.00002 -0.00001 -0.00003 -0.00004 2.64045 R40 2.61232 0.00002 0.00004 -0.00000 0.00004 2.61236 R41 2.04146 -0.00001 -0.00003 0.00000 -0.00003 2.04143 R42 2.04036 0.00000 -0.00002 0.00001 -0.00001 2.04034 R43 2.62858 -0.00001 0.00004 -0.00004 -0.00000 2.62858 R44 2.62641 0.00003 -0.00012 0.00014 0.00001 2.62643 R45 2.61262 -0.00003 -0.00005 -0.00002 -0.00006 2.61255 R46 2.03733 0.00001 0.00001 0.00001 0.00002 2.03736 R47 2.61209 -0.00001 0.00006 -0.00005 0.00001 2.61210 R48 2.62274 -0.00000 -0.00003 0.00000 -0.00003 2.62270 R49 2.04020 -0.00000 0.00001 -0.00001 -0.00001 2.04020 R50 2.60832 0.00001 0.00004 -0.00001 0.00003 2.60835 R51 2.04064 0.00000 -0.00001 0.00001 -0.00000 2.04064 A1 1.56181 -0.00000 -0.00004 0.00002 -0.00003 1.56178 A2 1.85727 -0.00001 0.00002 -0.00006 -0.00004 1.85724 A3 1.91572 0.00003 0.00001 0.00001 0.00003 1.91574 A4 2.12616 -0.00003 -0.00011 -0.00003 -0.00014 2.12602 A5 2.23874 -0.00000 0.00008 0.00001 0.00009 2.23883 A6 1.78409 -0.00003 0.00003 -0.00004 -0.00001 1.78408 A7 1.78507 -0.00003 -0.00003 -0.00001 -0.00003 1.78504 A8 1.95856 0.00001 -0.00000 0.00003 0.00002 1.95859 A9 2.01233 0.00003 -0.00003 0.00004 0.00001 2.01234 A10 2.12088 -0.00001 0.00005 -0.00000 0.00004 2.12093 A11 2.14994 -0.00002 -0.00002 -0.00003 -0.00005 2.14989 A12 1.92754 0.00000 0.00001 -0.00000 0.00001 1.92754 A13 2.13855 -0.00001 -0.00015 0.00000 -0.00015 2.13840 A14 2.21703 0.00001 0.00014 0.00000 0.00015 2.21718 A15 1.97233 0.00000 -0.00001 0.00006 0.00005 1.97238 A16 1.87953 -0.00001 -0.00003 0.00009 0.00006 1.87959 A17 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0.00015 0.00002 -3.13536 D24 0.00605 -0.00000 0.00014 -0.00017 -0.00003 0.00602 D25 3.13526 0.00001 0.00035 0.00009 0.00044 3.13570 D26 -0.00592 -0.00000 -0.00011 0.00017 0.00006 -0.00585 D27 -3.14028 0.00001 0.00044 -0.00010 0.00034 -3.13994 D28 0.01040 0.00000 -0.00005 0.00004 -0.00001 0.01039 D29 -3.13981 0.00000 0.00006 0.00001 0.00007 -3.13974 D30 1.24248 -0.00001 0.00036 -0.00012 0.00024 1.24272 D31 -2.92815 -0.00001 0.00051 -0.00037 0.00014 -2.92801 D32 -0.81798 0.00002 0.00001 0.00039 0.00040 -0.81758 D33 -2.93177 -0.00001 0.00029 0.00011 0.00040 -2.93136 D34 -0.81920 -0.00001 0.00045 -0.00014 0.00030 -0.81890 D35 1.29096 0.00001 -0.00006 0.00062 0.00056 1.29152 D36 -0.84836 0.00000 0.00026 0.00015 0.00040 -0.84795 D37 1.26420 0.00000 0.00041 -0.00010 0.00030 1.26451 D38 -2.90881 0.00002 -0.00010 0.00066 0.00056 -2.90825 D39 -0.97536 0.00001 -0.00064 0.00030 -0.00034 -0.97570 D40 1.14958 0.00000 -0.00037 0.00018 -0.00019 1.14939 D41 -3.07065 0.00000 -0.00054 0.00020 -0.00035 -3.07100 D42 -3.08019 0.00001 -0.00087 0.00056 -0.00031 -3.08050 D43 -0.95525 0.00001 -0.00060 0.00044 -0.00016 -0.95542 D44 1.10770 0.00001 -0.00078 0.00046 -0.00032 1.10738 D45 1.07762 -0.00001 -0.00037 -0.00026 -0.00063 1.07699 D46 -3.08064 -0.00002 -0.00010 -0.00038 -0.00048 -3.08111 D47 -1.01768 -0.00002 -0.00027 -0.00036 -0.00063 -1.01831 D48 0.08094 0.00000 0.00010 -0.00013 -0.00003 0.08091 D49 -3.06642 0.00001 0.00012 -0.00007 0.00005 -3.06637 D50 2.17071 -0.00001 0.00037 -0.00045 -0.00008 2.17062 D51 -0.97665 -0.00000 0.00039 -0.00039 -0.00001 -0.97666 D52 -2.00998 0.00001 -0.00001 0.00023 0.00022 -2.00976 D53 1.12584 0.00001 0.00001 0.00029 0.00030 1.12614 D54 1.01856 0.00001 0.00096 -0.00017 0.00079 1.01934 D55 3.11334 0.00001 0.00103 -0.00018 0.00085 3.11419 D56 -1.07354 0.00001 0.00083 -0.00012 0.00071 -1.07283 D57 -1.10660 -0.00001 0.00083 -0.00017 0.00066 -1.10594 D58 0.98819 -0.00001 0.00090 -0.00018 0.00072 0.98891 D59 3.08449 -0.00001 0.00070 -0.00012 0.00058 3.08507 D60 3.09436 0.00000 0.00081 -0.00004 0.00076 3.09512 D61 -1.09404 0.00001 0.00088 -0.00005 0.00082 -1.09322 D62 1.00226 0.00000 0.00068 0.00001 0.00069 1.00295 D63 2.29473 0.00000 0.00009 0.00029 0.00038 2.29511 D64 -0.85477 -0.00000 -0.00051 0.00059 0.00008 -0.85469 D65 -1.84896 0.00002 0.00030 0.00025 0.00055 -1.84840 D66 1.28473 0.00001 -0.00030 0.00055 0.00025 1.28498 D67 0.24260 0.00001 0.00033 0.00018 0.00051 0.24311 D68 -2.90690 0.00000 -0.00028 0.00048 0.00021 -2.90669 D69 -0.01004 -0.00000 0.00018 -0.00023 -0.00005 -0.01009 D70 3.14089 -0.00000 0.00006 -0.00020 -0.00013 3.14075 D71 3.11173 0.00000 0.00022 0.00005 0.00027 3.11200 D72 -0.02053 0.00000 0.00010 0.00009 0.00018 -0.02034 D73 2.93346 0.00001 0.00233 0.00033 0.00266 2.93612 D74 -0.20739 0.00001 0.00228 0.00032 0.00260 -0.20479 D75 -0.21793 0.00001 0.00246 0.00029 0.00275 -0.21518 D76 2.92440 0.00001 0.00240 0.00029 0.00269 2.92709 D77 3.13593 -0.00000 0.00006 -0.00002 0.00004 3.13597 D78 -0.02075 0.00000 0.00026 -0.00006 0.00019 -0.02056 D79 -0.00640 0.00000 0.00011 -0.00001 0.00010 -0.00630 D80 3.12011 0.00000 0.00031 -0.00006 0.00025 3.12036 D81 -3.13886 0.00000 -0.00001 0.00003 0.00002 -3.13883 D82 -0.00419 0.00000 -0.00006 0.00004 -0.00001 -0.00420 D83 0.00345 0.00000 -0.00006 0.00002 -0.00003 0.00342 D84 3.13812 0.00000 -0.00011 0.00004 -0.00007 3.13805 D85 0.00498 -0.00000 -0.00008 -0.00002 -0.00010 0.00488 D86 3.13874 0.00000 0.00004 -0.00002 0.00002 3.13876 D87 -3.12170 -0.00000 -0.00028 0.00003 -0.00025 -3.12195 D88 0.01206 -0.00000 -0.00016 0.00003 -0.00013 0.01193 D89 3.13860 0.00000 0.00002 0.00006 0.00007 3.13867 D90 -0.00058 0.00000 0.00001 0.00004 0.00004 -0.00054 D91 0.00480 0.00000 -0.00010 0.00005 -0.00005 0.00475 D92 -3.13438 0.00000 -0.00012 0.00004 -0.00008 -3.13446 D93 -3.14149 -0.00000 0.00004 -0.00004 -0.00001 -3.14150 D94 0.00258 -0.00000 0.00005 -0.00005 -0.00000 0.00258 D95 -0.00231 -0.00000 0.00005 -0.00003 0.00002 -0.00229 D96 -3.14143 -0.00000 0.00006 -0.00003 0.00002 -3.14140 D97 0.00084 -0.00000 -0.00002 -0.00000 -0.00003 0.00082 D98 -3.13378 0.00000 0.00003 -0.00002 0.00001 -3.13376 D99 3.13995 -0.00000 -0.00003 0.00000 -0.00003 3.13991 D100 0.00533 -0.00000 0.00002 -0.00001 0.00001 0.00533 D101 3.13387 0.00000 0.00005 -0.00001 0.00004 3.13391 D102 -0.01123 0.00000 0.00018 -0.00009 0.00009 -0.01114 D103 -0.00225 -0.00000 0.00004 -0.00007 -0.00004 -0.00228 D104 3.13584 -0.00000 0.00017 -0.00015 0.00002 3.13585 D105 0.02915 0.00000 -0.00009 0.00016 0.00008 0.02923 D106 -3.13424 0.00000 0.00005 0.00000 0.00006 -3.13418 D107 -3.11802 0.00001 -0.00007 0.00022 0.00015 -3.11787 D108 0.00177 0.00000 0.00007 0.00006 0.00013 0.00190 D109 -3.14112 -0.00000 -0.00008 0.00003 -0.00005 -3.14117 D110 -0.00092 -0.00000 -0.00015 0.00006 -0.00009 -0.00101 D111 0.00401 -0.00000 -0.00021 0.00011 -0.00010 0.00391 D112 -3.13897 -0.00000 -0.00028 0.00014 -0.00014 -3.13911 D113 -3.13839 0.00000 0.00007 0.00001 0.00008 -3.13831 D114 -0.00217 -0.00000 0.00005 -0.00003 0.00002 -0.00216 D115 0.00460 0.00000 0.00014 -0.00002 0.00012 0.00472 D116 3.14081 0.00000 0.00012 -0.00006 0.00006 3.14087 D117 -0.00497 -0.00000 -0.00003 0.00000 -0.00003 -0.00500 D118 3.13318 -0.00000 -0.00003 -0.00006 -0.00009 3.13309 D119 -3.14111 0.00000 -0.00001 0.00004 0.00003 -3.14108 D120 -0.00296 -0.00000 -0.00000 -0.00003 -0.00003 -0.00299 D121 3.12189 -0.00000 0.00006 -0.00018 -0.00012 3.12178 D122 0.00190 -0.00000 -0.00007 -0.00003 -0.00010 0.00180 D123 -0.01634 -0.00000 0.00006 -0.00011 -0.00005 -0.01639 D124 -3.13633 -0.00000 -0.00008 0.00004 -0.00004 -3.13636 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.011339 0.000006 NO RMS Displacement 0.001848 0.000004 NO Predicted change in Energy=-2.819532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899768 8.103182 6.703270 2 9 0 -1.709687 11.023435 3.032106 3 9 0 2.318744 9.187448 -0.078355 4 8 0 1.180302 8.318889 4.483565 5 7 0 1.078632 11.285333 4.983752 6 7 0 2.359594 11.073030 5.347629 7 7 0 2.165093 13.019723 4.216601 8 7 0 -0.477870 7.324275 6.511115 9 7 0 3.569949 4.006639 12.031895 10 6 0 2.967013 12.140054 4.866341 11 6 0 0.984123 12.442717 4.308304 12 6 0 0.045390 10.313052 5.238132 13 6 0 0.064354 9.133757 4.235844 14 6 0 -1.254782 8.314567 4.392871 15 6 0 -1.253229 7.084048 3.485287 16 6 0 -1.424015 7.891976 5.821534 17 6 0 -2.168413 7.377134 8.070920 18 6 0 -0.875287 7.028908 7.795201 19 6 0 2.816282 4.519508 11.315911 20 6 0 0.070194 6.386537 8.713363 21 6 0 -0.200366 6.289468 10.082097 22 6 0 0.693698 5.676570 10.937997 23 6 0 1.887714 5.150605 10.434521 24 6 0 2.171512 5.246085 9.069717 25 6 0 1.267751 5.858698 8.221802 26 6 0 0.189190 9.631952 2.808543 27 6 0 1.220575 9.181003 1.991396 28 6 0 1.314079 9.638527 0.690149 29 6 0 0.414280 10.538827 0.151186 30 6 0 -0.616478 10.999309 0.958460 31 6 0 -0.706922 10.539879 2.256890 32 1 0 4.025750 12.291667 4.995433 33 1 0 0.048985 12.813821 3.923140 34 1 0 1.008838 7.867428 5.326786 35 1 0 -2.084160 8.967261 4.121298 36 1 0 -2.725260 7.234209 8.980565 37 1 0 -1.110721 6.707822 10.487362 38 1 0 0.478717 5.607872 11.994341 39 1 0 3.094144 4.839197 8.682165 40 1 0 1.480583 5.927752 7.165538 41 1 0 1.942346 8.480088 2.378842 42 1 0 0.523519 10.871625 -0.870041 43 1 0 -1.345124 11.709056 0.595929 44 1 0 -0.909865 10.829598 5.203468 45 1 0 0.194858 9.919359 6.240745 46 1 0 -0.399424 6.451782 3.720929 47 1 0 -2.165918 6.507698 3.625152 48 1 0 -1.188276 7.381643 2.440261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839588 0.000000 3 F 8.625482 5.410553 0.000000 4 O 4.649795 4.215844 4.781376 0.000000 5 N 5.376847 3.413537 5.618179 3.010035 0.000000 6 N 6.190205 4.682217 5.744423 3.118113 1.348459 7 N 7.483897 4.516870 5.758175 4.810293 2.185641 8 N 2.551315 5.225387 7.396863 2.801741 4.521672 9 N 9.329156 12.574028 13.231192 9.015720 10.433713 10 C 7.354574 5.146142 5.795528 4.235582 2.076130 11 C 6.296985 3.301462 5.623235 4.132210 1.343391 12 C 3.962840 2.907144 5.890684 2.415385 1.441398 13 C 3.992028 2.857812 4.868005 1.403822 2.493472 14 C 2.844047 3.065385 5.789981 2.436776 3.823534 15 C 3.755680 3.991554 5.466519 2.905764 5.033266 16 C 1.732025 4.203398 7.105996 2.958865 4.298836 17 C 1.712452 6.236633 9.477474 4.996991 5.945412 18 C 2.538680 6.272124 8.766642 4.105659 5.462526 19 C 8.172662 11.463285 12.323413 7.987033 9.428258 20 C 3.975930 7.546223 9.497125 4.780953 6.239001 21 C 4.689649 8.625014 10.861814 6.112967 7.251732 22 C 6.060887 9.842171 11.675918 6.991304 8.188982 23 C 6.749809 10.110746 11.269537 6.778815 8.246234 24 C 6.283387 9.213807 9.962090 5.608691 7.373060 25 C 4.971102 7.903961 9.004320 4.476004 6.322112 26 C 5.200739 2.364728 3.614798 2.347794 2.873380 27 C 6.351431 3.614426 2.343050 2.637379 3.660949 28 C 7.501427 4.067665 1.342916 4.018624 4.604610 29 C 7.735960 3.611895 2.346465 4.927922 4.934809 30 C 6.826698 2.344290 3.601855 4.779062 4.377007 31 C 5.524161 1.356586 4.054269 3.667764 3.343603 32 H 8.271814 6.193408 6.188164 4.913405 3.114217 33 H 6.214048 2.663147 5.857845 4.668872 2.126346 34 H 4.150600 4.755661 5.716105 0.971720 3.435784 35 H 2.842257 2.356782 6.088607 3.347885 4.015038 36 H 2.443694 7.125573 10.550884 6.054169 6.845123 37 H 4.412150 8.635052 11.381747 6.624946 7.485759 38 H 6.755455 10.697621 12.725921 8.015835 9.041118 39 H 7.106096 9.656333 9.810976 5.779212 7.700208 40 H 4.912602 7.295826 7.987623 3.605647 5.798744 41 H 6.502984 4.498079 2.584541 2.244226 3.924405 42 H 8.760034 4.498556 2.585740 5.967321 5.894591 43 H 7.260775 2.556939 4.498566 5.743232 5.030619 44 H 3.693570 2.322090 6.404547 3.345253 2.051850 45 H 3.617891 3.891226 6.706535 2.572992 2.055960 46 H 4.227670 4.805339 5.413582 2.561882 5.209855 47 H 3.543855 4.577307 6.403845 3.900573 5.932849 48 H 4.650060 3.726231 4.680123 3.265530 5.181410 6 7 8 9 10 6 N 0.000000 7 N 2.259794 0.000000 8 N 4.843353 6.684921 0.000000 9 N 9.801951 12.011999 7.607270 0.000000 10 C 1.318763 1.356117 6.145261 10.856387 0.000000 11 C 2.201854 1.317588 5.760924 11.726370 2.082033 12 C 2.438257 3.586466 3.290452 9.917085 3.465840 13 C 3.203900 4.417488 2.957210 9.967695 4.226201 14 C 4.645901 5.819373 2.463986 10.009543 5.716824 15 C 5.694979 6.888540 3.132814 10.284843 6.729112 16 C 4.965822 6.461524 1.301153 8.865896 6.183825 17 C 6.448164 8.091592 2.300810 7.744570 7.702425 18 C 5.728000 7.611843 1.376248 6.844254 7.033158 19 C 8.875675 11.094048 6.465619 1.159172 9.984609 20 C 6.207474 8.283032 2.455529 5.378183 7.502939 21 C 7.200767 9.235571 3.728237 4.819574 8.453743 22 C 7.946647 10.063004 4.866702 3.501158 9.154758 23 C 7.821397 10.033069 5.070891 2.586538 9.001218 24 C 6.916835 9.164182 4.229012 3.502335 8.113446 25 C 6.053285 8.253917 2.849835 4.821519 7.321342 26 C 3.637901 4.166991 4.413545 11.320066 4.270996 27 C 4.017640 4.536454 5.173008 11.537124 4.480104 28 C 4.984277 4.959090 6.515404 12.862438 5.141051 29 C 5.574284 5.074228 7.181780 13.920452 5.595808 30 C 5.303513 4.736528 6.660110 13.749348 5.423490 31 C 4.386393 4.270663 5.337697 12.511018 4.782007 32 H 2.094085 2.144455 6.874218 10.879395 1.077300 33 H 3.224661 2.146259 6.091823 12.478604 3.139821 34 H 3.478629 5.395885 1.976853 8.150060 4.722477 35 H 5.068047 5.872621 3.315237 10.915780 6.011327 36 H 7.334202 8.948915 3.340219 7.704380 8.567154 37 H 7.583863 9.481218 4.073212 5.620556 8.816629 38 H 8.808203 10.875323 5.824678 3.481533 9.983457 39 H 7.107698 9.366184 4.862957 3.484284 8.238883 40 H 5.527327 7.711085 2.492806 5.633609 6.788850 41 H 3.963728 4.902576 4.926360 10.763004 4.542350 42 H 6.486229 5.760470 8.250329 14.928788 6.362834 43 H 6.058723 5.210445 7.414031 14.637844 6.084135 44 H 3.281677 3.902041 3.766145 10.641847 4.106231 45 H 2.610497 4.194191 2.694462 8.938060 3.808585 46 H 5.622657 7.068259 2.924472 9.529260 6.708301 47 H 6.655031 7.843082 3.441669 10.479923 7.720814 48 H 5.887827 6.796205 4.132774 11.226344 6.767183 11 12 13 14 15 11 C 0.000000 12 C 2.506247 0.000000 13 C 3.435177 1.547797 0.000000 14 C 4.696963 2.529595 1.560721 0.000000 15 C 5.865018 3.896837 2.549641 1.529016 0.000000 16 C 5.366398 2.891559 2.504331 1.499433 2.477895 17 C 7.053786 4.641684 4.772712 3.904042 4.685242 18 C 6.702625 4.262845 4.240558 3.656882 4.326805 19 C 10.735018 8.842081 8.887731 8.882822 9.190020 20 C 7.544343 5.243602 5.253134 4.913197 5.437899 21 C 8.520691 6.301875 6.506822 6.130262 6.727391 22 C 9.477231 7.376024 7.567500 7.320811 7.830351 23 C 9.566708 7.552978 7.590371 7.509159 7.867374 24 C 8.710480 6.698925 6.551369 6.559570 6.803883 25 C 7.664543 5.498884 5.297361 5.201459 5.503762 26 C 3.283535 2.527346 1.516895 2.516079 3.005057 27 C 4.007836 3.633716 2.525199 3.556008 3.570524 28 C 4.589488 4.769560 3.793226 4.697027 4.574847 29 C 4.607727 5.105299 4.333717 5.071981 5.082550 30 C 3.983316 4.384588 3.832110 4.405729 4.703145 31 C 3.269362 3.083055 2.547215 3.132823 3.708123 32 H 3.121932 4.451639 5.122697 6.638104 7.567526 33 H 1.077289 2.825432 3.693358 4.707838 5.892179 34 H 4.687342 2.630050 1.919841 2.489197 3.020223 35 H 4.639840 2.755621 2.157997 1.089784 2.154402 36 H 7.919476 5.582256 5.822594 4.937248 5.691002 37 H 8.686665 6.472147 6.807895 6.304380 7.013623 38 H 10.297850 8.244566 8.532165 8.253095 8.808107 39 H 9.021993 7.149780 6.884231 7.027759 7.137685 40 H 7.131271 5.000553 4.568072 4.568019 4.728108 41 H 4.510371 3.890210 2.720771 3.782240 3.658531 42 H 5.430999 6.152267 5.413047 6.115484 6.039160 43 H 4.443577 5.043054 4.676299 5.093867 5.454130 44 H 2.643986 1.086523 2.182034 2.664848 4.135116 45 H 3.274843 1.087459 2.157273 2.844548 4.210522 46 H 6.176610 4.172429 2.770058 2.157107 1.088242 47 H 6.753806 4.687462 3.499035 2.164333 1.088459 48 H 5.815786 4.235937 2.804123 2.165053 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424651 0.000000 18 C 2.222915 1.367281 0.000000 19 C 7.716337 6.598726 5.685084 0.000000 20 C 3.586319 2.530885 1.466151 4.219011 0.000000 21 C 4.713571 3.016797 2.496435 3.708803 1.398592 22 C 5.964137 4.393601 3.764000 2.446830 2.416983 23 C 6.305737 5.195787 4.257723 1.427366 2.791647 24 C 5.520802 4.936995 3.753110 2.447250 2.417262 25 C 4.140183 3.759739 2.478708 3.710107 1.397994 26 C 3.835109 6.191535 5.725007 10.267133 6.738974 27 C 4.829638 7.190258 6.535159 10.546204 7.370024 28 C 6.072784 8.468614 7.879416 11.889819 8.746121 29 C 6.522115 8.910039 8.509611 12.909412 9.522120 30 C 5.827274 8.131159 7.910252 12.690487 9.049182 31 C 4.498033 6.778042 6.559585 11.433447 7.716230 32 H 7.052635 8.484039 7.717221 10.090476 8.021221 33 H 5.477060 7.188777 7.022276 11.450181 8.016026 34 H 2.482771 4.226770 3.216538 7.095425 3.813528 35 H 2.117269 4.258534 4.326216 9.775444 5.691083 36 H 3.479278 1.076086 2.206725 6.597888 2.933344 37 H 4.823933 2.721375 2.721444 4.571277 2.155194 38 H 6.851356 5.052804 4.635240 2.666273 3.396768 39 H 6.157632 5.874458 4.619299 2.667589 3.396985 40 H 3.755159 4.029343 2.675658 4.581794 2.143698 41 H 4.850813 7.107362 6.275502 9.814335 6.929218 42 H 7.579470 9.969892 9.581730 13.932106 10.590710 43 H 6.471728 8.678643 8.599653 13.561892 9.809437 44 H 3.045649 4.661087 4.600382 9.542713 5.746361 45 H 2.628074 3.923965 3.451993 7.860507 4.313956 46 H 2.745266 4.786233 4.142368 8.471022 5.014897 47 H 2.700136 4.529986 4.396213 9.376726 5.559205 48 H 3.427684 5.715331 5.375664 10.149162 6.475013 21 22 23 24 25 21 C 0.000000 22 C 1.381143 0.000000 23 C 2.404431 1.398499 0.000000 24 C 2.781972 2.420686 1.397265 0.000000 25 C 2.408657 2.782161 2.404553 1.382403 0.000000 26 C 8.014271 9.054700 9.006831 7.897325 6.686114 27 C 8.708588 9.622906 9.379528 8.154171 7.061013 28 C 10.085555 11.004561 10.743523 9.499784 8.427043 29 C 10.819327 11.835324 11.702603 10.518611 9.368397 30 C 10.276016 11.385924 11.413766 10.327874 9.095732 31 C 8.919443 10.048638 10.131637 9.095288 7.835367 32 H 8.930879 9.496112 9.227656 8.347348 7.707082 33 H 8.975640 10.028172 10.222714 9.394840 8.266658 34 H 5.154136 6.031987 5.851710 4.715166 3.533151 35 H 6.800763 8.063034 8.378509 7.512972 6.141059 36 H 2.912215 4.236395 5.266395 5.285732 4.290907 37 H 1.080743 2.126612 3.379102 3.862570 3.392772 38 H 2.140655 1.080185 2.151140 3.398510 3.862323 39 H 3.862239 3.398840 2.150163 1.080279 2.141735 40 H 3.385668 3.861829 3.384666 2.137276 1.079703 41 H 8.290366 9.092742 8.716789 7.434992 6.439483 42 H 11.894095 12.901446 12.743007 11.539557 10.408887 43 H 10.984980 12.145206 12.258157 11.222380 9.960308 44 H 6.702028 7.874638 8.212266 7.457773 6.209847 45 H 5.299840 6.349353 6.572255 5.809453 4.643777 46 H 6.366352 7.340432 7.210852 6.055820 4.836226 47 H 6.753011 7.895940 8.039971 7.074479 5.774121 48 H 7.782447 8.869082 8.851409 7.732947 6.463563 26 27 28 29 30 26 C 0.000000 27 C 1.390986 0.000000 28 C 2.398543 1.382503 0.000000 29 C 2.816848 2.424906 1.382266 0.000000 30 C 2.437534 2.783515 2.377135 1.387875 0.000000 31 C 1.389845 2.373242 2.711376 2.385600 1.380282 32 H 5.155169 5.154558 5.738273 6.291415 6.286305 33 H 3.374355 4.278040 4.704804 4.420031 3.539015 34 H 3.182281 3.590980 4.972762 5.854631 5.615390 35 H 2.707999 3.937441 4.875593 4.947101 4.035698 36 H 7.234435 8.258821 9.530373 9.936556 9.109178 37 H 8.318928 9.150574 10.509713 11.128287 10.462367 38 H 10.032744 10.647842 12.030327 12.828827 12.331169 39 H 8.118417 8.193164 9.490759 10.604011 10.553261 40 H 5.862781 6.117434 7.465135 8.461688 8.285299 41 H 2.141259 1.078123 2.142051 3.396446 3.861547 42 H 3.896222 3.395867 2.140026 1.079626 2.158544 43 H 3.400609 3.862796 3.371547 2.159337 1.079858 44 H 2.894468 4.192141 5.170553 5.231010 4.258518 45 H 3.444219 4.433310 5.669271 6.124918 5.452256 46 H 3.360416 3.614462 4.719858 5.487177 5.325256 47 H 3.996792 4.613465 5.525099 5.914039 5.448539 48 H 2.664007 3.040024 3.797130 4.216142 3.950973 31 32 33 34 35 31 C 0.000000 32 H 5.741652 0.000000 33 H 2.918664 4.151760 0.000000 34 H 4.417022 5.365207 5.230520 0.000000 35 H 2.801058 7.010476 4.402908 3.497065 0.000000 36 H 7.759443 9.329271 8.025339 5.262562 5.198746 37 H 9.087815 9.366106 9.039754 5.698137 6.824911 38 H 10.979453 10.307244 10.828420 7.059952 8.935247 39 H 9.393085 8.366552 9.773226 4.977676 8.040973 40 H 7.081788 7.189343 7.744713 2.714019 5.586896 41 H 3.358011 5.071021 4.975029 3.152326 4.414322 42 H 3.376646 6.977530 5.193447 6.903723 5.944750 43 H 2.129100 6.967163 3.772847 6.533012 4.526791 44 H 2.967734 5.151817 2.548682 3.531440 2.453234 45 H 4.131507 4.674867 3.710860 2.389206 3.254607 46 H 4.353217 7.437122 6.381027 2.562427 3.053893 47 H 4.501033 8.583048 6.690425 3.850129 2.510438 48 H 3.199966 7.604164 5.765267 3.659962 2.478442 36 37 38 39 40 36 H 0.000000 37 H 2.270298 0.000000 38 H 4.689700 2.450957 0.000000 39 H 6.300046 4.942812 4.289735 0.000000 40 H 4.763431 4.284610 4.942003 2.467526 0.000000 41 H 8.180557 8.843655 10.141482 7.369844 5.444273 42 H 10.991806 12.206498 13.899692 11.586325 9.483058 43 H 9.603705 11.086376 13.056594 11.501707 9.196079 44 H 5.521679 6.704395 8.678164 8.001144 5.795865 45 H 4.821176 5.481995 7.195372 6.338331 4.294329 46 H 5.803919 6.808533 8.362576 6.278480 3.959087 47 H 5.433335 6.945748 8.823101 7.485019 5.115431 48 H 6.720092 8.075635 9.859289 7.985269 5.618261 41 42 43 44 45 41 H 0.000000 42 H 4.276419 0.000000 43 H 4.940898 2.518370 0.000000 44 H 4.651216 6.240502 4.710872 0.000000 45 H 4.476551 7.181790 6.118701 1.767735 0.000000 46 H 3.376257 6.439242 6.188610 4.650133 4.327440 47 H 4.724557 6.817895 6.074868 4.769441 4.904490 48 H 3.318305 5.105714 4.706661 4.427326 4.774593 46 47 48 46 H 0.000000 47 H 1.769971 0.000000 48 H 1.768344 1.767351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391080 0.0703571 0.0657114 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2547385033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2148971784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.001792 -0.000410 0.000707 Rot= 1.000000 0.000021 -0.000028 0.000040 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2808 859. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508856 A.U. after 7 cycles NFock= 7 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 -0.000008974 -0.000010315 -0.000001888 2 9 0.000004399 -0.000001783 0.000008280 3 9 0.000020240 -0.000010466 -0.000017986 4 8 0.000047143 -0.000009973 0.000009786 5 7 0.000014163 0.000042056 -0.000005500 6 7 0.000017966 -0.000034953 0.000028772 7 7 0.000020108 0.000017269 -0.000001298 8 7 -0.000027376 0.000021158 -0.000001916 9 7 -0.000029200 0.000003944 0.000001527 10 6 -0.000045335 -0.000004372 -0.000014592 11 6 0.000007175 -0.000038171 -0.000012274 12 6 -0.000016674 -0.000038407 -0.000010208 13 6 -0.000057482 0.000031072 -0.000023487 14 6 0.000036290 0.000029838 0.000000909 15 6 -0.000010775 0.000006749 0.000008471 16 6 0.000030101 -0.000018389 0.000010001 17 6 -0.000001716 0.000009549 -0.000003625 18 6 0.000003657 -0.000011049 0.000009356 19 6 0.000047802 -0.000022039 -0.000018282 20 6 0.000001518 -0.000000527 -0.000006853 21 6 -0.000000584 -0.000006994 -0.000002077 22 6 -0.000002903 0.000001041 -0.000016867 23 6 -0.000027675 0.000005185 0.000014492 24 6 -0.000003488 -0.000003213 0.000000695 25 6 -0.000009239 0.000004601 0.000006728 26 6 0.000007199 0.000001222 0.000002702 27 6 0.000009807 -0.000009622 0.000004524 28 6 -0.000044793 0.000019923 0.000026115 29 6 0.000024428 -0.000006508 -0.000017149 30 6 0.000000463 -0.000001080 0.000009438 31 6 -0.000008621 0.000008342 0.000001186 32 1 0.000000784 -0.000001729 0.000001069 33 1 0.000010746 0.000009632 0.000007092 34 1 -0.000004797 -0.000013655 -0.000001484 35 1 -0.000006100 0.000017407 -0.000001019 36 1 0.000000175 0.000009557 0.000002592 37 1 -0.000000140 -0.000000192 0.000003813 38 1 -0.000002188 -0.000001195 0.000001162 39 1 -0.000001640 -0.000004417 -0.000002994 40 1 0.000003254 -0.000003027 -0.000002179 41 1 -0.000002574 0.000003866 -0.000005556 42 1 -0.000001642 0.000001585 0.000003594 43 1 0.000000429 0.000003833 0.000001668 44 1 0.000000810 0.000015693 0.000003796 45 1 0.000013130 -0.000013635 -0.000004151 46 1 0.000000209 0.000002367 0.000002119 47 1 -0.000004090 0.000001405 0.000002489 48 1 -0.000003994 -0.000001583 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057482 RMS 0.000015900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049238 RMS 0.000008877 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= -2.44D-07 DEPred=-2.82D-07 R= 8.64D-01 Trust test= 8.64D-01 RLast= 6.75D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00354 0.00420 0.00565 0.00786 Eigenvalues --- 0.01089 0.01188 0.01337 0.01680 0.01732 Eigenvalues --- 0.01836 0.01846 0.01966 0.02111 0.02122 Eigenvalues --- 0.02152 0.02183 0.02191 0.02222 0.02227 Eigenvalues --- 0.02233 0.02245 0.02255 0.02262 0.02266 Eigenvalues --- 0.02281 0.02298 0.02310 0.02317 0.02321 Eigenvalues --- 0.02328 0.02402 0.02502 0.02575 0.02682 Eigenvalues --- 0.03777 0.04571 0.04963 0.05182 0.05333 Eigenvalues --- 0.05500 0.05646 0.05704 0.05964 0.06662 Eigenvalues --- 0.07333 0.08076 0.08256 0.09672 0.12808 Eigenvalues --- 0.15719 0.15864 0.15909 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16043 0.16201 0.16296 0.16952 Eigenvalues --- 0.19315 0.19429 0.21073 0.22031 0.22384 Eigenvalues --- 0.22556 0.22947 0.23360 0.23538 0.23803 Eigenvalues --- 0.24146 0.24300 0.24600 0.24992 0.24998 Eigenvalues --- 0.25023 0.25175 0.25692 0.26247 0.26441 Eigenvalues --- 0.29442 0.29772 0.30283 0.30985 0.31217 Eigenvalues --- 0.33294 0.34066 0.34789 0.34948 0.35010 Eigenvalues --- 0.35058 0.35129 0.35263 0.35823 0.35947 Eigenvalues --- 0.35968 0.35992 0.36001 0.36023 0.36101 Eigenvalues --- 0.36337 0.36428 0.36496 0.36718 0.37236 Eigenvalues --- 0.38622 0.40281 0.41227 0.42156 0.42915 Eigenvalues --- 0.43436 0.44344 0.45840 0.46107 0.46634 Eigenvalues --- 0.47292 0.47350 0.47670 0.47862 0.48412 Eigenvalues --- 0.48835 0.49936 0.50064 0.50490 0.53097 Eigenvalues --- 0.53165 0.53519 0.54511 0.56440 0.60251 Eigenvalues --- 0.64590 0.66818 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.46456041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11173 0.23739 -0.05655 -0.50091 0.06953 RFO-DIIS coefs: 0.10487 -0.00784 0.00597 0.04498 -0.00917 Iteration 1 RMS(Cart)= 0.00138086 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27305 0.00001 0.00003 0.00002 0.00004 3.27310 R2 3.23607 -0.00000 -0.00002 -0.00001 -0.00003 3.23603 R3 2.56358 0.00000 -0.00004 0.00001 -0.00002 2.56355 R4 2.53774 0.00003 0.00007 0.00001 0.00008 2.53782 R5 2.65284 0.00005 0.00008 0.00003 0.00011 2.65295 R6 1.83628 0.00001 0.00001 -0.00001 -0.00000 1.83628 R7 2.54822 -0.00000 -0.00001 0.00002 0.00001 2.54823 R8 2.53864 -0.00001 -0.00005 -0.00001 -0.00006 2.53858 R9 2.72385 -0.00000 0.00011 -0.00004 0.00007 2.72391 R10 2.49210 0.00000 -0.00002 0.00001 -0.00001 2.49210 R11 2.56269 -0.00001 0.00004 -0.00003 0.00001 2.56270 R12 2.48988 -0.00001 0.00005 -0.00000 0.00004 2.48992 R13 2.45882 -0.00002 -0.00001 -0.00003 -0.00004 2.45878 R14 2.60073 0.00000 0.00002 0.00000 0.00003 2.60076 R15 2.19052 -0.00002 0.00001 -0.00002 -0.00000 2.19051 R16 2.03580 -0.00000 -0.00001 0.00000 -0.00000 2.03580 R17 2.03578 -0.00000 0.00002 -0.00002 0.00000 2.03578 R18 2.92491 -0.00004 0.00001 -0.00008 -0.00007 2.92484 R19 2.05323 0.00001 0.00002 -0.00000 0.00001 2.05325 R20 2.05500 0.00000 -0.00001 -0.00001 -0.00002 2.05498 R21 2.94933 -0.00003 -0.00007 0.00000 -0.00007 2.94927 R22 2.86652 -0.00001 -0.00011 0.00005 -0.00006 2.86645 R23 2.88942 -0.00001 -0.00001 -0.00002 -0.00003 2.88939 R24 2.83352 0.00001 -0.00007 0.00007 0.00000 2.83352 R25 2.05939 0.00001 0.00002 0.00000 0.00002 2.05941 R26 2.05648 0.00000 -0.00001 0.00001 -0.00000 2.05647 R27 2.05689 0.00000 0.00004 -0.00002 0.00002 2.05691 R28 2.05699 -0.00000 -0.00003 0.00002 -0.00000 2.05699 R29 2.58379 0.00000 0.00000 0.00000 0.00000 2.58379 R30 2.03351 0.00000 -0.00002 0.00002 -0.00000 2.03350 R31 2.77062 -0.00001 0.00003 -0.00004 -0.00001 2.77061 R32 2.69733 0.00001 0.00002 0.00000 0.00003 2.69736 R33 2.64296 -0.00000 -0.00002 0.00002 -0.00001 2.64295 R34 2.64183 -0.00000 -0.00006 0.00003 -0.00003 2.64180 R35 2.60998 -0.00001 0.00006 -0.00005 0.00001 2.60999 R36 2.04231 0.00000 -0.00000 0.00000 0.00000 2.04231 R37 2.64278 -0.00000 -0.00007 0.00004 -0.00003 2.64275 R38 2.04125 0.00000 -0.00002 0.00002 -0.00000 2.04125 R39 2.64045 -0.00001 -0.00003 0.00002 -0.00002 2.64043 R40 2.61236 -0.00000 0.00006 -0.00004 0.00001 2.61238 R41 2.04143 0.00000 -0.00003 0.00002 -0.00001 2.04142 R42 2.04034 0.00000 -0.00001 0.00001 0.00000 2.04034 R43 2.62858 -0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62643 -0.00000 -0.00007 0.00007 -0.00000 2.62642 R45 2.61255 -0.00000 -0.00006 0.00002 -0.00003 2.61252 R46 2.03736 -0.00001 0.00001 -0.00001 -0.00000 2.03736 R47 2.61210 -0.00001 0.00002 -0.00003 -0.00001 2.61209 R48 2.62270 0.00001 -0.00001 0.00002 0.00000 2.62271 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00001 2.04019 R50 2.60835 -0.00000 0.00002 -0.00001 0.00001 2.60837 R51 2.04064 0.00000 -0.00000 0.00001 0.00000 2.04064 A1 1.56178 0.00000 -0.00006 0.00005 -0.00001 1.56177 A2 1.85724 0.00000 0.00007 -0.00011 -0.00004 1.85720 A3 1.91574 0.00002 0.00006 -0.00000 0.00005 1.91580 A4 2.12602 -0.00002 -0.00013 0.00002 -0.00011 2.12590 A5 2.23883 0.00000 0.00006 -0.00001 0.00004 2.23888 A6 1.78408 -0.00003 -0.00008 0.00000 -0.00007 1.78401 A7 1.78504 -0.00002 -0.00009 0.00003 -0.00006 1.78497 A8 1.95859 0.00001 0.00001 0.00000 0.00001 1.95860 A9 2.01234 0.00003 0.00009 -0.00001 0.00008 2.01241 A10 2.12093 -0.00001 -0.00002 0.00001 -0.00001 2.12092 A11 2.14989 -0.00002 -0.00007 0.00001 -0.00007 2.14983 A12 1.92754 0.00000 0.00002 -0.00001 0.00001 1.92755 A13 2.13840 0.00001 -0.00009 0.00005 -0.00004 2.13836 A14 2.21718 -0.00001 0.00008 -0.00004 0.00003 2.21721 A15 1.97238 -0.00001 0.00005 -0.00010 -0.00005 1.97234 A16 1.87959 -0.00000 -0.00002 0.00005 0.00003 1.87962 A17 1.88429 0.00000 -0.00008 -0.00004 -0.00012 1.88417 A18 1.93086 0.00001 0.00000 0.00011 0.00012 1.93098 A19 1.89601 -0.00001 0.00007 -0.00009 -0.00002 1.89599 A20 1.89903 0.00000 -0.00003 0.00007 0.00005 1.89907 A21 1.91531 -0.00000 0.00006 -0.00013 -0.00007 1.91524 A22 1.92779 0.00001 -0.00002 0.00003 0.00000 1.92779 A23 1.86634 -0.00000 0.00019 -0.00021 -0.00002 1.86632 A24 1.90118 -0.00002 -0.00003 0.00002 -0.00001 1.90117 A25 1.93915 0.00001 -0.00006 0.00013 0.00007 1.93922 A26 1.91411 0.00001 -0.00015 0.00017 0.00002 1.91414 A27 1.94103 0.00000 0.00013 -0.00006 0.00007 1.94110 A28 1.91685 0.00001 -0.00008 0.00017 0.00009 1.91694 A29 1.87949 -0.00000 -0.00012 0.00007 -0.00004 1.87944 A30 1.91650 -0.00001 0.00004 -0.00011 -0.00006 1.91644 A31 1.91225 0.00000 0.00003 -0.00003 -0.00000 1.91225 A32 1.89688 -0.00000 -0.00001 -0.00005 -0.00006 1.89683 A33 1.91755 -0.00001 0.00012 -0.00008 0.00004 1.91758 A34 1.92731 -0.00000 -0.00000 -0.00002 -0.00003 1.92729 A35 1.92826 0.00001 -0.00010 0.00010 0.00000 1.92826 A36 1.89907 0.00000 -0.00001 0.00000 -0.00001 1.89906 A37 1.89643 -0.00000 0.00003 -0.00001 0.00002 1.89645 A38 1.89459 -0.00000 -0.00004 0.00002 -0.00002 1.89457 A39 1.98556 -0.00000 0.00004 -0.00004 -0.00000 1.98556 A40 2.14939 -0.00002 -0.00021 0.00004 -0.00017 2.14922 A41 2.14821 0.00002 0.00017 -0.00000 0.00017 2.14838 A42 1.92927 -0.00000 0.00009 -0.00007 0.00002 1.92930 A43 2.10648 -0.00000 -0.00005 0.00003 -0.00002 2.10646 A44 2.24727 0.00000 -0.00004 0.00004 0.00000 2.24727 A45 1.98952 -0.00001 -0.00008 0.00005 -0.00003 1.98950 A46 2.08531 -0.00000 0.00009 -0.00006 0.00003 2.08534 A47 2.20831 0.00001 -0.00001 0.00001 -0.00000 2.20831 A48 2.11592 0.00000 0.00002 -0.00001 0.00000 2.11593 A49 2.09168 0.00000 0.00005 -0.00002 0.00002 2.09170 A50 2.07559 -0.00000 -0.00006 0.00004 -0.00003 2.07556 A51 2.10836 -0.00000 0.00004 -0.00003 0.00001 2.10837 A52 2.09794 0.00000 -0.00003 0.00005 0.00002 2.09796 A53 2.07679 -0.00000 -0.00001 -0.00002 -0.00003 2.07676 A54 2.09033 0.00000 0.00001 -0.00000 0.00001 2.09034 A55 2.10066 -0.00000 0.00001 -0.00003 -0.00001 2.10065 A56 2.09217 -0.00000 -0.00002 0.00003 0.00001 2.09217 A57 2.09371 0.00001 0.00001 0.00001 0.00002 2.09373 A58 2.09582 -0.00001 0.00002 -0.00003 -0.00001 2.09581 A59 2.09366 -0.00000 -0.00003 0.00002 -0.00001 2.09364 A60 2.09049 0.00000 0.00001 -0.00001 -0.00000 2.09048 A61 2.09226 0.00000 -0.00002 0.00003 0.00001 2.09227 A62 2.10044 -0.00000 0.00001 -0.00002 -0.00001 2.10043 A63 2.10793 0.00000 0.00003 -0.00002 0.00002 2.10795 A64 2.08139 0.00000 -0.00004 0.00006 0.00002 2.08141 A65 2.09384 -0.00001 0.00001 -0.00004 -0.00004 2.09380 A66 2.10285 0.00001 0.00020 -0.00015 0.00005 2.10290 A67 2.13526 -0.00002 -0.00023 0.00018 -0.00005 2.13521 A68 2.04506 0.00001 0.00003 -0.00002 0.00001 2.04507 A69 2.08954 -0.00001 -0.00005 0.00002 -0.00003 2.08951 A70 2.08984 0.00001 0.00011 -0.00003 0.00007 2.08991 A71 2.10380 0.00000 -0.00006 0.00002 -0.00004 2.10376 A72 2.06925 -0.00000 -0.00005 0.00001 -0.00004 2.06921 A73 2.07446 -0.00001 -0.00000 -0.00002 -0.00002 2.07444 A74 2.13947 0.00001 0.00005 0.00001 0.00006 2.13953 A75 2.06322 -0.00001 -0.00002 -0.00002 -0.00004 2.06318 A76 2.09871 0.00001 0.00004 0.00001 0.00005 2.09875 A77 2.12125 0.00000 -0.00002 0.00001 -0.00001 2.12124 A78 2.07761 0.00000 -0.00002 0.00002 0.00000 2.07762 A79 2.12226 0.00000 0.00001 -0.00001 -0.00000 2.12225 A80 2.08331 -0.00000 0.00001 -0.00001 -0.00000 2.08331 A81 2.07445 -0.00001 -0.00011 0.00009 -0.00001 2.07444 A82 2.05709 0.00001 0.00010 -0.00008 0.00001 2.05710 A83 2.15145 -0.00000 0.00001 -0.00001 0.00000 2.15145 A84 3.14129 -0.00005 0.00035 -0.00066 -0.00031 3.14098 A85 3.14210 0.00000 -0.00042 0.00046 0.00004 3.14214 D1 0.00015 0.00000 -0.00001 0.00014 0.00013 0.00028 D2 3.13423 0.00000 -0.00038 0.00022 -0.00016 3.13407 D3 0.00557 -0.00000 -0.00001 -0.00012 -0.00013 0.00544 D4 -3.11834 -0.00000 -0.00007 -0.00015 -0.00022 -3.11856 D5 1.22560 -0.00000 -0.00049 0.00033 -0.00015 1.22544 D6 -0.87074 0.00002 -0.00048 0.00038 -0.00010 -0.87084 D7 -2.95260 0.00001 -0.00041 0.00029 -0.00012 -2.95272 D8 0.00634 0.00000 0.00007 0.00001 0.00008 0.00642 D9 3.07661 0.00000 -0.00025 0.00007 -0.00017 3.07644 D10 -0.00821 -0.00000 -0.00011 -0.00001 -0.00012 -0.00832 D11 -3.13852 0.00000 -0.00038 0.00027 -0.00011 -3.13863 D12 -3.07259 -0.00000 0.00024 -0.00008 0.00017 -3.07242 D13 0.08028 0.00001 -0.00003 0.00021 0.00017 0.08045 D14 -1.36100 0.00000 -0.00062 -0.00006 -0.00068 -1.36168 D15 2.78420 -0.00001 -0.00064 -0.00018 -0.00082 2.78338 D16 0.73639 -0.00001 -0.00056 -0.00026 -0.00083 0.73556 D17 1.69507 -0.00000 -0.00100 0.00001 -0.00099 1.69408 D18 -0.44292 -0.00001 -0.00102 -0.00010 -0.00113 -0.44405 D19 -2.49073 -0.00001 -0.00094 -0.00019 -0.00113 -2.49186 D20 -0.00267 0.00000 -0.00001 -0.00001 -0.00002 -0.00269 D21 3.13083 -0.00000 0.00003 -0.00014 -0.00011 3.13072 D22 -0.00201 -0.00000 -0.00005 0.00001 -0.00005 -0.00206 D23 -3.13536 0.00000 -0.00009 0.00013 0.00004 -3.13532 D24 0.00602 0.00000 0.00009 0.00000 0.00010 0.00611 D25 3.13570 -0.00000 0.00038 -0.00030 0.00009 3.13579 D26 -0.00585 -0.00000 0.00002 -0.00012 -0.00009 -0.00595 D27 -3.13994 -0.00000 0.00040 -0.00020 0.00020 -3.13974 D28 0.01039 -0.00000 -0.00004 0.00002 -0.00001 0.01038 D29 -3.13974 0.00000 0.00000 0.00007 0.00007 -3.13967 D30 1.24272 -0.00000 -0.00022 -0.00020 -0.00042 1.24229 D31 -2.92801 -0.00001 -0.00022 -0.00024 -0.00047 -2.92847 D32 -0.81758 -0.00000 -0.00046 0.00005 -0.00040 -0.81799 D33 -2.93136 -0.00000 -0.00021 -0.00012 -0.00033 -2.93169 D34 -0.81890 -0.00001 -0.00021 -0.00016 -0.00037 -0.81928 D35 1.29152 -0.00000 -0.00045 0.00014 -0.00031 1.29121 D36 -0.84795 0.00000 -0.00019 -0.00003 -0.00022 -0.84817 D37 1.26451 0.00000 -0.00020 -0.00007 -0.00026 1.26424 D38 -2.90825 0.00000 -0.00043 0.00023 -0.00020 -2.90845 D39 -0.97570 0.00001 -0.00030 0.00028 -0.00002 -0.97572 D40 1.14939 0.00000 -0.00021 0.00022 0.00001 1.14940 D41 -3.07100 -0.00000 -0.00034 0.00030 -0.00003 -3.07103 D42 -3.08050 0.00001 -0.00034 0.00041 0.00007 -3.08043 D43 -0.95542 0.00001 -0.00026 0.00036 0.00010 -0.95532 D44 1.10738 0.00001 -0.00038 0.00044 0.00006 1.10744 D45 1.07699 0.00001 -0.00017 0.00014 -0.00002 1.07696 D46 -3.08111 0.00001 -0.00008 0.00009 0.00001 -3.08111 D47 -1.01831 0.00000 -0.00021 0.00017 -0.00004 -1.01835 D48 0.08091 0.00000 0.00013 -0.00009 0.00004 0.08095 D49 -3.06637 0.00000 0.00022 -0.00021 0.00000 -3.06637 D50 2.17062 0.00000 0.00029 -0.00030 -0.00001 2.17061 D51 -0.97666 0.00000 0.00038 -0.00043 -0.00005 -0.97671 D52 -2.00976 -0.00001 0.00012 -0.00009 0.00003 -2.00973 D53 1.12614 -0.00001 0.00021 -0.00022 -0.00000 1.12614 D54 1.01934 0.00000 0.00045 -0.00022 0.00024 1.01958 D55 3.11419 -0.00000 0.00051 -0.00029 0.00023 3.11442 D56 -1.07283 0.00000 0.00040 -0.00021 0.00018 -1.07265 D57 -1.10594 -0.00000 0.00044 -0.00033 0.00012 -1.10583 D58 0.98891 -0.00001 0.00050 -0.00039 0.00011 0.98902 D59 3.08507 -0.00000 0.00039 -0.00032 0.00007 3.08514 D60 3.09512 0.00000 0.00041 -0.00018 0.00023 3.09535 D61 -1.09322 0.00000 0.00047 -0.00025 0.00022 -1.09300 D62 1.00295 0.00000 0.00035 -0.00018 0.00017 1.00312 D63 2.29511 0.00001 0.00070 0.00047 0.00116 2.29628 D64 -0.85469 0.00001 0.00029 0.00056 0.00085 -0.85385 D65 -1.84840 0.00001 0.00083 0.00044 0.00127 -1.84713 D66 1.28498 0.00001 0.00042 0.00053 0.00095 1.28593 D67 0.24311 0.00001 0.00089 0.00031 0.00120 0.24431 D68 -2.90669 0.00001 0.00048 0.00040 0.00088 -2.90581 D69 -0.01009 0.00000 0.00003 0.00008 0.00011 -0.00998 D70 3.14075 0.00000 -0.00001 0.00003 0.00002 3.14077 D71 3.11200 0.00000 0.00009 0.00011 0.00021 3.11221 D72 -0.02034 0.00000 0.00005 0.00006 0.00011 -0.02023 D73 2.93612 0.00000 0.00054 0.00022 0.00076 2.93688 D74 -0.20479 0.00001 0.00050 0.00025 0.00075 -0.20404 D75 -0.21518 0.00001 0.00058 0.00028 0.00086 -0.21432 D76 2.92709 0.00001 0.00055 0.00030 0.00085 2.92794 D77 3.13597 0.00000 -0.00003 0.00002 -0.00001 3.13595 D78 -0.02056 0.00000 -0.00000 0.00001 0.00001 -0.02056 D79 -0.00630 0.00000 0.00000 -0.00000 -0.00000 -0.00630 D80 3.12036 -0.00000 0.00003 -0.00001 0.00002 3.12038 D81 -3.13883 -0.00000 0.00007 -0.00004 0.00003 -3.13880 D82 -0.00420 0.00000 0.00003 0.00001 0.00004 -0.00417 D83 0.00342 -0.00000 0.00004 -0.00002 0.00002 0.00344 D84 3.13805 0.00000 -0.00001 0.00003 0.00002 3.13808 D85 0.00488 0.00000 -0.00004 0.00002 -0.00002 0.00486 D86 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D87 -3.12195 0.00000 -0.00007 0.00003 -0.00004 -3.12199 D88 0.01193 -0.00000 -0.00003 0.00001 -0.00002 0.01190 D89 3.13867 -0.00000 0.00003 -0.00001 0.00002 3.13869 D90 -0.00054 -0.00000 0.00004 -0.00002 0.00002 -0.00052 D91 0.00475 0.00000 -0.00002 0.00002 0.00000 0.00476 D92 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13445 D93 -3.14150 0.00000 0.00001 -0.00002 -0.00000 -3.14150 D94 0.00258 -0.00000 0.00002 -0.00003 -0.00001 0.00257 D95 -0.00229 0.00000 -0.00000 -0.00000 -0.00001 -0.00230 D96 -3.14140 -0.00000 0.00000 -0.00001 -0.00001 -3.14141 D97 0.00082 0.00000 -0.00004 0.00002 -0.00002 0.00080 D98 -3.13376 -0.00000 0.00001 -0.00003 -0.00002 -3.13379 D99 3.13991 0.00000 -0.00005 0.00003 -0.00001 3.13990 D100 0.00533 -0.00000 0.00000 -0.00002 -0.00002 0.00532 D101 3.13391 -0.00000 0.00005 -0.00009 -0.00004 3.13386 D102 -0.01114 -0.00000 0.00009 -0.00010 -0.00001 -0.01115 D103 -0.00228 -0.00000 -0.00004 0.00003 -0.00001 -0.00229 D104 3.13585 -0.00000 0.00001 0.00002 0.00003 3.13588 D105 0.02923 0.00000 -0.00006 0.00014 0.00008 0.02931 D106 -3.13418 0.00000 0.00007 0.00001 0.00007 -3.13411 D107 -3.11787 -0.00000 0.00003 0.00001 0.00004 -3.11783 D108 0.00190 -0.00000 0.00015 -0.00012 0.00004 0.00193 D109 -3.14117 0.00000 -0.00004 0.00002 -0.00002 -3.14119 D110 -0.00101 0.00000 -0.00012 0.00010 -0.00002 -0.00103 D111 0.00391 0.00000 -0.00008 0.00003 -0.00005 0.00385 D112 -3.13911 0.00000 -0.00017 0.00011 -0.00006 -3.13917 D113 -3.13831 -0.00000 0.00008 -0.00006 0.00002 -3.13829 D114 -0.00216 0.00000 -0.00000 0.00003 0.00003 -0.00213 D115 0.00472 -0.00000 0.00017 -0.00014 0.00002 0.00474 D116 3.14087 -0.00000 0.00008 -0.00005 0.00003 3.14090 D117 -0.00500 0.00000 -0.00005 0.00005 0.00000 -0.00499 D118 3.13309 0.00000 -0.00009 0.00008 -0.00001 3.13308 D119 -3.14108 -0.00000 0.00003 -0.00003 -0.00000 -3.14108 D120 -0.00299 -0.00000 -0.00000 -0.00001 -0.00002 -0.00301 D121 3.12178 0.00000 0.00001 -0.00005 -0.00004 3.12174 D122 0.00180 0.00000 -0.00011 0.00008 -0.00004 0.00177 D123 -0.01639 0.00000 0.00005 -0.00007 -0.00002 -0.01641 D124 -3.13636 -0.00000 -0.00007 0.00005 -0.00002 -3.13639 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007338 0.000006 NO RMS Displacement 0.001381 0.000004 NO Predicted change in Energy=-1.117468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900340 8.101602 6.702560 2 9 0 -1.709706 11.023832 3.032739 3 9 0 2.317593 9.187839 -0.079168 4 8 0 1.180149 8.318507 4.482883 5 7 0 1.079470 11.284488 4.984086 6 7 0 2.360128 11.071662 5.348754 7 7 0 2.167173 13.018047 4.216817 8 7 0 -0.477798 7.324542 6.511067 9 7 0 3.570244 4.008753 12.032969 10 6 0 2.968276 12.138220 4.867360 11 6 0 0.985880 12.441576 4.308066 12 6 0 0.045710 10.312623 5.238154 13 6 0 0.064225 9.133628 4.235561 14 6 0 -1.254974 8.314634 4.392716 15 6 0 -1.253924 7.084292 3.484920 16 6 0 -1.424082 7.891740 5.821306 17 6 0 -2.168891 7.375895 8.070317 18 6 0 -0.875435 7.028599 7.794967 19 6 0 2.816703 4.521194 11.316550 20 6 0 0.070188 6.386754 8.713344 21 6 0 -0.201209 6.288400 10.081819 22 6 0 0.692996 5.675992 10.937929 23 6 0 1.887986 5.151807 10.434947 24 6 0 2.172629 5.248583 9.070419 25 6 0 1.268727 5.860710 8.222292 26 6 0 0.188852 9.632079 2.808366 27 6 0 1.219955 9.181133 1.990860 28 6 0 1.313151 9.638920 0.689701 29 6 0 0.413357 10.539440 0.151111 30 6 0 -0.617113 10.999914 0.958758 31 6 0 -0.707263 10.540259 2.257137 32 1 0 4.026997 12.289445 4.997031 33 1 0 0.051118 12.812876 3.922178 34 1 0 1.008812 7.866994 5.326102 35 1 0 -2.084289 8.967562 4.121475 36 1 0 -2.725903 7.232545 8.979792 37 1 0 -1.112358 6.705341 10.486759 38 1 0 0.477340 5.606306 11.994069 39 1 0 3.096016 4.843080 8.683224 40 1 0 1.482265 5.930758 7.166236 41 1 0 1.941737 8.480005 2.377898 42 1 0 0.522350 10.872413 -0.870080 43 1 0 -1.345754 11.709838 0.596562 44 1 0 -0.909302 10.829646 5.203700 45 1 0 0.195108 9.918581 6.240631 46 1 0 -0.400336 6.451659 3.720350 47 1 0 -2.166817 6.508246 3.624779 48 1 0 -1.189003 7.382053 2.439942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839899 0.000000 3 F 8.625461 5.410543 0.000000 4 O 4.650205 4.215799 4.781404 0.000000 5 N 5.377993 3.413971 5.618313 3.009715 0.000000 6 N 6.190847 4.682922 5.745688 3.118004 1.348467 7 N 7.485322 4.517646 5.757483 4.809437 2.185641 8 N 2.551314 5.225047 7.397114 2.801837 4.520833 9 N 9.329155 12.573517 13.232381 9.016115 10.432019 10 C 7.355468 5.146961 5.796230 4.235024 2.076072 11 C 6.298547 3.301914 5.622107 4.131344 1.343360 12 C 3.963876 2.907087 5.890714 2.415344 1.441434 13 C 3.992469 2.857706 4.868007 1.403879 2.493434 14 C 2.843940 3.065301 5.789946 2.436795 3.823530 15 C 3.754838 3.991513 5.466568 2.905843 5.033276 16 C 1.732048 4.203295 7.106026 2.958974 4.298773 17 C 1.712434 6.236625 9.477647 4.997427 5.945904 18 C 2.538687 6.271898 8.766970 4.105995 5.462169 19 C 8.172687 11.462731 12.324329 7.987296 9.426570 20 C 3.975928 7.545846 9.497641 4.781264 6.238094 21 C 4.689606 8.624929 10.862631 6.113719 7.251752 22 C 6.060858 9.841971 11.676850 6.991983 8.188580 23 C 6.749820 10.110229 11.270348 6.779092 8.244717 24 C 6.283430 9.213012 9.962615 5.608470 7.370567 25 C 4.971147 7.903186 9.004674 4.475689 6.319744 26 C 5.200982 2.364707 3.614795 2.347797 2.873572 27 C 6.351562 3.614411 2.343047 2.637401 3.661044 28 C 7.501421 4.067612 1.342959 4.018632 4.604807 29 C 7.735963 3.611899 2.346480 4.927957 4.935226 30 C 6.826756 2.344297 3.601862 4.779074 4.377515 31 C 5.524348 1.356574 4.054272 3.667758 3.344031 32 H 8.272536 6.194350 6.189493 4.912966 3.114165 33 H 6.215926 2.663133 5.855645 4.667811 2.126294 34 H 4.151042 4.755573 5.716160 0.971719 3.435292 35 H 2.842152 2.356672 6.088554 3.347902 4.015173 36 H 2.443660 7.125584 10.551056 6.054647 6.845785 37 H 4.412096 8.635311 11.382714 6.626042 7.486795 38 H 6.755390 10.697579 12.727017 8.016726 9.041248 39 H 7.106144 9.655291 9.811340 5.778582 7.696871 40 H 4.912717 7.294784 7.987630 3.604581 5.795382 41 H 6.503199 4.498100 2.584467 2.244339 3.924391 42 H 8.759971 4.498556 2.585774 5.967357 5.895037 43 H 7.260807 2.556956 4.498578 5.743240 5.031203 44 H 3.695002 2.321944 6.404458 3.345326 2.051908 45 H 3.618922 3.891075 6.706623 2.572979 2.055894 46 H 4.226808 4.805416 5.413886 2.562129 5.209903 47 H 3.542538 4.577115 6.403857 3.900714 5.932839 48 H 4.649337 3.726271 4.680063 3.265491 5.181470 6 7 8 9 10 6 N 0.000000 7 N 2.259851 0.000000 8 N 4.842077 6.683970 0.000000 9 N 9.799377 12.009505 7.607397 0.000000 10 C 1.318760 1.356122 6.143997 10.853411 0.000000 11 C 2.201876 1.317611 5.760175 11.724571 2.082002 12 C 2.438218 3.586510 3.289833 9.916180 3.465788 13 C 3.204114 4.417177 2.957112 9.967751 4.226140 14 C 4.645878 5.819289 2.464082 10.009835 5.716725 15 C 5.695118 6.888325 3.133314 10.285945 6.729064 16 C 4.965426 6.461465 1.301129 8.865981 6.183479 17 C 6.448071 8.092268 2.300803 7.744541 7.702542 18 C 5.727058 7.611446 1.376262 6.844281 7.032298 19 C 8.873088 11.091646 6.465691 1.159170 9.981689 20 C 6.205857 8.281917 2.455557 5.378214 7.501324 21 C 7.200135 9.235563 3.728318 4.819505 8.453201 22 C 7.945532 10.062422 4.866783 3.501050 9.153639 23 C 7.819013 10.030993 5.070950 2.586549 8.998612 24 C 6.913335 9.160897 4.229024 3.502457 8.109615 25 C 6.049992 8.250970 2.849814 4.821616 7.317866 26 C 3.638738 4.166806 4.413519 11.320287 4.271464 27 C 4.018650 4.535859 5.173159 11.537821 4.480541 28 C 4.985547 4.958669 6.515531 12.863241 5.141865 29 C 5.575721 5.074380 7.181836 13.921004 5.597027 30 C 5.304826 4.737094 6.660023 13.749488 5.424751 31 C 4.387410 4.271084 5.337548 12.510976 4.782920 32 H 2.094076 2.144421 6.872826 10.875794 1.077299 33 H 3.224666 2.146299 6.091298 12.477249 3.139800 34 H 3.477997 5.394966 1.976969 8.150400 4.721579 35 H 5.068165 5.872858 3.315190 10.915826 6.011475 36 H 7.334233 8.949869 3.340216 7.704296 8.567463 37 H 7.584328 9.482497 4.073353 5.620419 8.817335 38 H 8.807680 10.875435 5.824769 3.481342 9.983018 39 H 7.103201 9.361711 4.862927 3.484506 8.233845 40 H 5.522933 7.706999 2.492734 5.633724 6.784220 41 H 3.964558 4.901660 4.926696 10.764038 4.542438 42 H 6.487760 5.760704 8.250396 14.929439 6.364200 43 H 6.060046 5.211364 7.413875 14.637798 6.085564 44 H 3.281583 3.902274 3.765788 10.640950 4.106228 45 H 2.610048 4.194228 2.693507 8.936933 3.808297 46 H 5.622836 7.067958 2.925069 9.530630 6.708215 47 H 6.655080 7.842926 3.442352 10.481364 7.720738 48 H 5.888186 6.796001 4.133181 11.227455 6.767307 11 12 13 14 15 11 C 0.000000 12 C 2.506277 0.000000 13 C 3.434709 1.547761 0.000000 14 C 4.696834 2.529527 1.560684 0.000000 15 C 5.864707 3.896793 2.549658 1.528998 0.000000 16 C 5.366454 2.891545 2.504382 1.499436 2.477827 17 C 7.054661 4.642195 4.773027 3.904002 4.684876 18 C 6.702484 4.262700 4.240693 3.656946 4.326992 19 C 10.733277 8.841151 8.887693 8.883030 9.190968 20 C 7.543596 5.243090 5.253179 4.913309 5.438405 21 C 8.520973 6.302097 6.507265 6.130410 6.727609 22 C 9.477026 7.375959 7.567849 7.320986 7.830782 23 C 9.565208 7.552129 7.590348 7.509343 7.868225 24 C 8.707901 6.697353 6.550938 6.559728 6.805063 25 C 7.662178 5.497307 5.296870 5.201582 5.504871 26 C 3.282930 2.527351 1.516863 2.516040 3.005086 27 C 4.006835 3.633736 2.525203 3.555982 3.570579 28 C 4.588523 4.769560 3.793186 4.696948 4.574849 29 C 4.607188 5.105352 4.333698 5.071913 5.082534 30 C 3.983194 4.384624 3.832060 4.405640 4.703096 31 C 3.269258 3.083058 2.547149 3.132745 3.708099 32 H 3.121893 4.451585 5.122751 6.638037 7.567577 33 H 1.077289 2.825436 3.692594 4.707597 5.891604 34 H 4.686547 2.629905 1.919866 2.489241 3.020356 35 H 4.639993 2.755551 2.157941 1.089794 2.154394 36 H 7.920629 5.582882 5.822942 4.937187 5.690546 37 H 8.688110 6.473134 6.808701 6.304564 7.013515 38 H 10.298261 8.244884 8.532708 8.253273 8.808367 39 H 9.018417 7.147641 6.883477 7.027892 7.139144 40 H 7.127853 4.998193 4.567063 4.568123 4.729635 41 H 4.509241 3.890304 2.720879 3.782301 3.658655 42 H 5.430500 6.152323 5.413024 6.115402 6.039126 43 H 4.443784 5.043090 4.676240 5.093765 5.454055 44 H 2.644276 1.086531 2.182092 2.665046 4.135293 45 H 3.275001 1.087451 2.157218 2.844324 4.210324 46 H 6.176254 4.172496 2.770237 2.157118 1.088239 47 H 6.753576 4.687381 3.499033 2.164306 1.088469 48 H 5.815391 4.235887 2.804076 2.165037 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.424642 0.000000 18 C 2.222918 1.367282 0.000000 19 C 7.716381 6.598749 5.685113 0.000000 20 C 3.586323 2.530881 1.466146 4.219045 0.000000 21 C 4.713606 3.016713 2.496430 3.708824 1.398589 22 C 5.964175 4.393548 3.764005 2.446844 2.416992 23 C 6.305768 5.195795 4.257738 1.427380 2.791666 24 C 5.520810 4.937049 3.753122 2.447250 2.417270 25 C 4.140173 3.759800 2.478709 3.710117 1.397980 26 C 3.835120 6.191724 5.725121 10.267227 6.739064 27 C 4.829678 7.190477 6.535421 10.546712 7.370367 28 C 6.072763 8.468730 7.879625 11.890404 8.746450 29 C 6.522087 8.910098 8.509732 12.909779 9.522311 30 C 5.827205 8.131162 7.910235 12.690499 9.049156 31 C 4.497976 6.778099 6.559543 11.433304 7.716129 32 H 7.052198 8.483931 7.716137 10.086964 8.019294 33 H 5.477270 7.190011 7.022454 11.448895 8.015652 34 H 2.482904 4.227256 3.216922 7.095655 3.813861 35 H 2.117237 4.258394 4.326136 9.775429 5.691011 36 H 3.479268 1.076084 2.206725 6.597904 2.933340 37 H 4.824020 2.721231 2.721465 4.571277 2.155206 38 H 6.851395 5.052703 4.635232 2.666294 3.396767 39 H 6.157612 5.874525 4.619298 2.667589 3.396979 40 H 3.755148 4.029482 2.675688 4.581780 2.143697 41 H 4.850964 7.107739 6.275960 9.815154 6.929810 42 H 7.579424 9.969911 9.581845 13.932552 10.590921 43 H 6.471627 8.678573 8.599549 13.561740 9.809295 44 H 3.045936 4.661808 4.600410 9.541835 5.745980 45 H 2.627869 3.924474 3.451669 7.859358 4.313203 46 H 2.745160 4.785835 4.142594 8.472206 5.015535 47 H 2.700082 4.529419 4.396466 9.378016 5.559897 48 H 3.427633 5.715011 5.375830 10.150092 6.475474 21 22 23 24 25 21 C 0.000000 22 C 1.381149 0.000000 23 C 2.404429 1.398486 0.000000 24 C 2.781952 2.420659 1.397256 0.000000 25 C 2.408624 2.782135 2.404551 1.382410 0.000000 26 C 8.014702 9.055086 9.006921 7.897070 6.685802 27 C 8.709261 9.623604 9.379997 8.154305 7.061043 28 C 10.086185 11.005252 10.744042 9.500010 8.427145 29 C 10.819796 11.835826 11.702923 10.518662 9.368358 30 C 10.276262 11.386149 11.413765 10.327609 9.095424 31 C 8.919643 10.048780 10.131501 9.094857 7.834908 32 H 8.930023 9.494609 9.224542 8.342955 7.703181 33 H 8.976281 10.028355 10.221655 9.392748 8.264754 34 H 5.154896 6.032648 5.851964 4.714918 3.532796 35 H 6.800706 8.062990 8.378477 7.512936 6.141005 36 H 2.912036 4.236275 5.266395 5.285824 4.291014 37 H 1.080744 2.126597 3.379084 3.862551 3.392754 38 H 2.140650 1.080183 2.151129 3.398486 3.862295 39 H 3.862215 3.398815 2.150158 1.080275 2.141732 40 H 3.385649 3.861803 3.384649 2.137260 1.079704 41 H 8.291305 9.093733 8.717559 7.435404 6.439766 42 H 11.894570 12.901977 12.743388 11.539688 10.408913 43 H 10.985084 12.145274 12.258004 11.221991 9.959898 44 H 6.702264 7.874573 8.211493 7.456412 6.208545 45 H 5.300000 6.349179 6.571168 5.807510 4.641762 46 H 6.366678 7.341014 7.211923 6.057291 4.837610 47 H 6.753171 7.896414 8.041128 7.076195 5.775759 48 H 7.782679 8.869518 8.852229 7.734047 6.464556 26 27 28 29 30 26 C 0.000000 27 C 1.390986 0.000000 28 C 2.398507 1.382486 0.000000 29 C 2.816862 2.424928 1.382261 0.000000 30 C 2.437540 2.783526 2.377103 1.387877 0.000000 31 C 1.389844 2.373246 2.711335 2.385610 1.380289 32 H 5.155891 5.155400 5.739628 6.293159 6.287949 33 H 3.372984 4.276181 4.702725 4.418221 3.537685 34 H 3.182272 3.591014 4.972781 5.854662 5.615382 35 H 2.707953 3.937405 4.875489 4.947002 4.035571 36 H 7.234643 8.259053 9.530488 9.936605 9.109174 37 H 8.319656 9.151477 10.510534 11.128960 10.462859 38 H 10.033306 10.648712 12.031180 12.829480 12.331542 39 H 8.117886 8.193049 9.490790 10.603874 10.552787 40 H 5.862058 6.117047 7.464889 8.461353 8.284715 41 H 2.141304 1.078122 2.142011 3.396438 3.861555 42 H 3.896231 3.395889 2.140044 1.079621 2.158538 43 H 3.400614 3.862807 3.371521 2.159336 1.079859 44 H 2.894432 4.192097 5.170427 5.230900 4.258391 45 H 3.444208 4.433362 5.669308 6.124978 5.452262 46 H 3.360643 3.614762 4.720117 5.487396 5.325411 47 H 3.996753 4.613485 5.525032 5.913898 5.448333 48 H 2.663988 3.039973 3.797047 4.216088 3.950934 31 32 33 34 35 31 C 0.000000 32 H 5.742811 0.000000 33 H 2.917582 4.151735 0.000000 34 H 4.416990 5.364307 5.229716 0.000000 35 H 2.800952 7.010658 4.402968 3.497092 0.000000 36 H 7.759508 9.329323 8.026917 5.263086 5.198577 37 H 9.088310 9.366552 9.041537 5.699227 6.824892 38 H 10.979755 10.306452 10.829208 7.060805 8.935196 39 H 9.392411 8.360807 9.770190 4.977022 8.040925 40 H 7.081016 7.184289 7.741811 2.712796 5.586864 41 H 3.358039 5.071489 4.973229 3.152465 4.414369 42 H 3.376650 6.979508 5.191647 6.903757 5.944632 43 H 2.129107 6.968969 3.771958 6.532992 4.526646 44 H 2.967625 5.151774 2.549100 3.531494 2.453399 45 H 4.131462 4.674495 3.711186 2.389035 3.254369 46 H 4.353372 7.437132 6.380409 2.562676 3.053910 47 H 4.500875 8.583045 6.689996 3.850366 2.510329 48 H 3.199962 7.604462 5.764439 3.659983 2.478493 36 37 38 39 40 36 H 0.000000 37 H 2.269895 0.000000 38 H 4.689486 2.450918 0.000000 39 H 6.300177 4.942789 4.289717 0.000000 40 H 4.763645 4.284615 4.941976 2.467487 0.000000 41 H 8.180955 8.844804 10.142650 7.369988 5.444075 42 H 10.991805 12.207152 13.900369 11.586295 9.482814 43 H 9.603620 11.086725 13.056797 11.501121 9.195437 44 H 5.522503 6.705359 8.678431 7.999290 5.793983 45 H 4.821836 5.483064 7.195653 6.335790 4.291416 46 H 5.803428 6.808496 8.362976 6.280296 3.961016 47 H 5.432619 6.945323 8.823270 7.487193 5.117735 48 H 6.719677 8.075586 9.859580 7.986635 5.619589 41 42 43 44 45 41 H 0.000000 42 H 4.276404 0.000000 43 H 4.940908 2.518360 0.000000 44 H 4.651279 6.240374 4.710727 0.000000 45 H 4.476708 7.181859 6.118691 1.767763 0.000000 46 H 3.376636 6.439446 6.188725 4.650392 4.327345 47 H 4.724697 6.817722 6.074603 4.769574 4.904260 48 H 3.318264 5.105643 4.706627 4.427470 4.774408 46 47 48 46 H 0.000000 47 H 1.769970 0.000000 48 H 1.768354 1.767342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391100 0.0703661 0.0657074 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2621135326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2222722568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000309 -0.000406 0.000442 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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2837 1535. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1304 830. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508869 A.U. after 7 cycles NFock= 7 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 -0.000002027 0.000002644 -0.000000447 2 9 -0.000000379 0.000003442 0.000006903 3 9 -0.000002951 -0.000000689 -0.000001730 4 8 0.000024022 -0.000003965 0.000004222 5 7 -0.000005790 -0.000016788 -0.000001627 6 7 0.000007596 -0.000005090 0.000016008 7 7 0.000001580 -0.000013918 0.000002275 8 7 -0.000013375 0.000014391 0.000000570 9 7 -0.000017655 0.000000821 -0.000004695 10 6 -0.000010296 0.000014492 -0.000008250 11 6 0.000012055 -0.000012594 -0.000012629 12 6 -0.000000789 -0.000002258 -0.000005848 13 6 -0.000031064 -0.000003153 -0.000001268 14 6 0.000033897 0.000033708 0.000006647 15 6 -0.000019371 -0.000001366 -0.000001374 16 6 -0.000000620 -0.000016037 0.000009158 17 6 -0.000001596 -0.000000200 -0.000000053 18 6 0.000002106 -0.000001017 0.000004774 19 6 0.000019906 -0.000012926 -0.000006446 20 6 -0.000002169 0.000002311 -0.000006261 21 6 0.000002086 -0.000008384 0.000008537 22 6 -0.000015626 0.000007723 -0.000013589 23 6 -0.000002993 -0.000004499 0.000007470 24 6 -0.000010875 0.000001733 -0.000006261 25 6 0.000005162 -0.000003863 0.000000464 26 6 0.000003729 0.000005965 -0.000002128 27 6 0.000004988 -0.000010081 0.000009036 28 6 -0.000008980 0.000008177 -0.000009695 29 6 0.000015992 -0.000004826 -0.000005609 30 6 -0.000001536 0.000001273 0.000012608 31 6 -0.000003058 0.000004597 -0.000012632 32 1 0.000003739 -0.000004687 0.000000072 33 1 0.000010846 0.000015105 0.000010320 34 1 -0.000004596 -0.000004579 -0.000002373 35 1 -0.000003370 0.000010510 -0.000001550 36 1 -0.000001176 0.000006002 0.000001959 37 1 0.000000672 -0.000001837 0.000002715 38 1 -0.000002219 -0.000001740 0.000002738 39 1 0.000000924 -0.000005002 -0.000003921 40 1 0.000002134 -0.000004120 -0.000000306 41 1 -0.000004478 0.000004544 0.000000578 42 1 0.000001234 0.000000870 0.000001485 43 1 0.000000267 0.000003655 0.000002122 44 1 0.000002278 0.000007248 0.000000646 45 1 0.000008718 -0.000009902 -0.000002271 46 1 0.000003652 0.000003863 0.000001987 47 1 0.000001541 0.000003064 0.000001577 48 1 -0.000002136 -0.000002617 -0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033897 RMS 0.000008791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025177 RMS 0.000005013 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= -1.32D-07 DEPred=-1.12D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.12D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00337 0.00398 0.00492 0.00787 Eigenvalues --- 0.01083 0.01187 0.01324 0.01678 0.01770 Eigenvalues --- 0.01842 0.01875 0.01907 0.02114 0.02122 Eigenvalues --- 0.02171 0.02183 0.02191 0.02224 0.02227 Eigenvalues --- 0.02233 0.02243 0.02256 0.02261 0.02266 Eigenvalues --- 0.02281 0.02299 0.02310 0.02318 0.02322 Eigenvalues --- 0.02356 0.02423 0.02507 0.02621 0.02765 Eigenvalues --- 0.03763 0.04590 0.04977 0.05246 0.05461 Eigenvalues --- 0.05544 0.05667 0.05707 0.05987 0.06685 Eigenvalues --- 0.07359 0.07929 0.08113 0.09694 0.12775 Eigenvalues --- 0.15694 0.15860 0.15964 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16054 0.16205 0.16477 0.16893 Eigenvalues --- 0.19236 0.19564 0.21182 0.22034 0.22416 Eigenvalues --- 0.22747 0.22983 0.23432 0.23563 0.23818 Eigenvalues --- 0.24179 0.24525 0.24658 0.24989 0.25020 Eigenvalues --- 0.25043 0.25223 0.25707 0.25930 0.26242 Eigenvalues --- 0.29594 0.29881 0.30588 0.30906 0.31160 Eigenvalues --- 0.33562 0.34465 0.34734 0.34975 0.35033 Eigenvalues --- 0.35102 0.35269 0.35325 0.35832 0.35950 Eigenvalues --- 0.35993 0.36004 0.36017 0.36036 0.36182 Eigenvalues --- 0.36340 0.36417 0.36490 0.37255 0.37639 Eigenvalues --- 0.38868 0.40623 0.41242 0.42154 0.42916 Eigenvalues --- 0.43451 0.44160 0.46099 0.46146 0.46630 Eigenvalues --- 0.47291 0.47477 0.47818 0.47888 0.48440 Eigenvalues --- 0.48846 0.50033 0.50843 0.51457 0.53135 Eigenvalues --- 0.53511 0.54368 0.54503 0.56895 0.60290 Eigenvalues --- 0.64557 0.66814 1.28660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.21314435D-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: 1.87457 -0.75386 -0.04005 0.00167 -0.09480 RFO-DIIS coefs: 0.00353 0.00894 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00171251 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000196 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 3.27310 0.00000 0.00004 -0.00001 0.00003 3.27312 R2 3.23603 0.00000 -0.00004 0.00003 -0.00002 3.23601 R3 2.56355 0.00001 -0.00003 0.00002 -0.00001 2.56354 R4 2.53782 -0.00000 0.00008 -0.00003 0.00005 2.53787 R5 2.65295 0.00002 0.00010 0.00000 0.00010 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54823 0.00000 0.00001 0.00001 0.00002 2.54826 R8 2.53858 0.00000 -0.00006 0.00003 -0.00003 2.53855 R9 2.72391 -0.00001 0.00008 -0.00006 0.00002 2.72394 R10 2.49210 0.00001 -0.00001 0.00001 0.00000 2.49210 R11 2.56270 -0.00002 0.00002 -0.00004 -0.00002 2.56268 R12 2.48992 -0.00001 0.00005 -0.00003 0.00002 2.48994 R13 2.45878 -0.00001 -0.00004 -0.00000 -0.00005 2.45873 R14 2.60076 -0.00000 0.00003 -0.00002 0.00002 2.60078 R15 2.19051 -0.00001 -0.00000 -0.00001 -0.00001 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03578 -0.00000 0.00000 -0.00001 -0.00000 2.03578 R18 2.92484 -0.00002 -0.00005 -0.00002 -0.00007 2.92478 R19 2.05325 0.00000 0.00001 0.00000 0.00002 2.05326 R20 2.05498 0.00000 -0.00001 0.00001 -0.00001 2.05498 R21 2.94927 -0.00003 -0.00005 -0.00006 -0.00011 2.94916 R22 2.86645 0.00001 -0.00008 0.00004 -0.00003 2.86642 R23 2.88939 0.00001 -0.00004 0.00005 0.00001 2.88939 R24 2.83352 0.00001 -0.00001 0.00004 0.00003 2.83355 R25 2.05941 0.00001 0.00002 0.00001 0.00002 2.05944 R26 2.05647 0.00000 -0.00001 0.00001 0.00000 2.05648 R27 2.05691 -0.00000 0.00002 -0.00002 0.00001 2.05691 R28 2.05699 0.00000 -0.00001 0.00001 0.00000 2.05699 R29 2.58379 0.00000 0.00001 0.00001 0.00001 2.58380 R30 2.03350 0.00000 -0.00001 0.00000 -0.00001 2.03350 R31 2.77061 -0.00000 0.00001 0.00000 0.00001 2.77062 R32 2.69736 0.00000 0.00002 -0.00001 0.00002 2.69737 R33 2.64295 0.00000 -0.00000 0.00002 0.00001 2.64296 R34 2.64180 0.00001 -0.00003 0.00003 -0.00000 2.64180 R35 2.60999 -0.00001 0.00002 -0.00003 -0.00001 2.60998 R36 2.04231 -0.00000 -0.00000 -0.00000 -0.00001 2.04231 R37 2.64275 0.00001 -0.00003 0.00003 -0.00001 2.64275 R38 2.04125 0.00000 -0.00001 0.00001 0.00000 2.04125 R39 2.64043 0.00000 -0.00002 0.00001 -0.00002 2.64042 R40 2.61238 -0.00001 0.00002 -0.00002 0.00000 2.61238 R41 2.04142 0.00000 -0.00001 0.00002 0.00000 2.04143 R42 2.04034 -0.00000 -0.00001 -0.00000 -0.00001 2.04034 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62642 0.00000 -0.00001 0.00002 0.00000 2.62643 R45 2.61252 0.00001 -0.00004 0.00003 -0.00001 2.61251 R46 2.03736 -0.00001 0.00000 -0.00001 -0.00001 2.03734 R47 2.61209 -0.00001 -0.00000 -0.00002 -0.00002 2.61207 R48 2.62271 0.00001 -0.00000 0.00002 0.00002 2.62272 R49 2.04019 -0.00000 -0.00001 0.00000 -0.00001 2.04018 R50 2.60837 -0.00001 0.00002 -0.00002 -0.00000 2.60837 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00002 0.00001 -0.00001 1.56176 A2 1.85720 -0.00000 -0.00002 -0.00004 -0.00006 1.85714 A3 1.91580 -0.00000 0.00005 -0.00004 0.00001 1.91581 A4 2.12590 0.00000 -0.00012 0.00007 -0.00005 2.12585 A5 2.23888 0.00000 0.00005 -0.00002 0.00003 2.23891 A6 1.78401 -0.00001 -0.00006 0.00003 -0.00003 1.78398 A7 1.78497 0.00000 -0.00006 0.00004 -0.00003 1.78495 A8 1.95860 0.00001 0.00002 0.00003 0.00005 1.95865 A9 2.01241 0.00001 0.00007 -0.00003 0.00004 2.01245 A10 2.12092 -0.00000 -0.00000 0.00000 0.00000 2.12092 A11 2.14983 -0.00000 -0.00007 0.00003 -0.00004 2.14979 A12 1.92755 0.00000 0.00001 0.00001 0.00002 1.92757 A13 2.13836 0.00001 -0.00006 0.00008 0.00002 2.13838 A14 2.21721 -0.00001 0.00006 -0.00009 -0.00003 2.21718 A15 1.97234 -0.00000 -0.00003 0.00001 -0.00002 1.97232 A16 1.87962 -0.00000 0.00002 -0.00001 0.00001 1.87963 A17 1.88417 0.00000 -0.00011 0.00002 -0.00009 1.88408 A18 1.93098 0.00000 0.00009 -0.00001 0.00008 1.93106 A19 1.89599 -0.00001 0.00001 -0.00005 -0.00004 1.89594 A20 1.89907 0.00000 0.00002 0.00004 0.00007 1.89914 A21 1.91524 -0.00000 -0.00003 -0.00002 -0.00005 1.91519 A22 1.92779 0.00001 -0.00002 0.00004 0.00002 1.92781 A23 1.86632 -0.00000 0.00002 -0.00003 -0.00002 1.86631 A24 1.90117 -0.00001 -0.00001 -0.00002 -0.00002 1.90115 A25 1.93922 0.00001 0.00004 0.00002 0.00007 1.93929 A26 1.91414 0.00000 0.00000 0.00001 0.00001 1.91415 A27 1.94110 -0.00000 0.00008 -0.00004 0.00004 1.94114 A28 1.91694 0.00001 0.00005 0.00006 0.00011 1.91705 A29 1.87944 -0.00000 -0.00006 0.00003 -0.00002 1.87942 A30 1.91644 -0.00001 -0.00002 -0.00007 -0.00009 1.91634 A31 1.91225 0.00000 0.00000 -0.00000 0.00000 1.91225 A32 1.89683 -0.00000 -0.00006 0.00002 -0.00004 1.89679 A33 1.91758 -0.00001 0.00007 -0.00009 -0.00002 1.91756 A34 1.92729 0.00000 -0.00003 0.00003 0.00000 1.92729 A35 1.92826 0.00001 -0.00003 0.00008 0.00005 1.92831 A36 1.89906 0.00000 -0.00001 0.00000 -0.00001 1.89904 A37 1.89645 -0.00000 0.00003 -0.00003 -0.00001 1.89644 A38 1.89457 -0.00000 -0.00003 0.00002 -0.00001 1.89456 A39 1.98556 -0.00000 0.00000 -0.00001 -0.00001 1.98554 A40 2.14922 0.00000 -0.00020 0.00009 -0.00011 2.14911 A41 2.14838 -0.00000 0.00019 -0.00007 0.00012 2.14850 A42 1.92930 -0.00000 0.00005 -0.00001 0.00004 1.92933 A43 2.10646 -0.00000 -0.00006 -0.00000 -0.00007 2.10639 A44 2.24727 0.00000 0.00002 0.00001 0.00003 2.24730 A45 1.98950 -0.00000 -0.00005 -0.00001 -0.00006 1.98944 A46 2.08534 -0.00001 0.00004 -0.00003 0.00001 2.08535 A47 2.20831 0.00001 0.00001 0.00004 0.00005 2.20836 A48 2.11593 0.00000 0.00002 -0.00000 0.00002 2.11594 A49 2.09170 0.00000 0.00003 0.00000 0.00004 2.09174 A50 2.07556 -0.00000 -0.00006 0.00000 -0.00005 2.07551 A51 2.10837 -0.00000 0.00003 -0.00000 0.00003 2.10840 A52 2.09796 0.00000 0.00004 0.00001 0.00005 2.09802 A53 2.07676 -0.00000 -0.00006 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-3.13830 D114 -0.00213 -0.00000 0.00002 -0.00002 -0.00000 -0.00213 D115 0.00474 -0.00000 0.00005 -0.00006 -0.00000 0.00474 D116 3.14090 -0.00000 0.00004 -0.00004 0.00001 3.14091 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13308 0.00000 -0.00002 0.00002 -0.00000 3.13308 D119 -3.14108 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D120 -0.00301 0.00000 -0.00001 0.00000 -0.00001 -0.00302 D121 3.12174 0.00000 -0.00002 -0.00003 -0.00005 3.12169 D122 0.00177 0.00000 -0.00006 0.00006 0.00000 0.00177 D123 -0.01641 -0.00000 0.00000 -0.00005 -0.00005 -0.01646 D124 -3.13639 0.00000 -0.00004 0.00004 0.00000 -3.13638 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010658 0.000006 NO RMS Displacement 0.001713 0.000004 NO Predicted change in Energy=-5.995703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900824 8.100816 6.702309 2 9 0 -1.709538 11.024329 3.033166 3 9 0 2.316485 9.187429 -0.079850 4 8 0 1.179936 8.318144 4.482433 5 7 0 1.080363 11.283893 4.984104 6 7 0 2.360808 11.070726 5.349370 7 7 0 2.169032 13.016683 4.216458 8 7 0 -0.477828 7.325107 6.511271 9 7 0 3.570596 4.010247 12.033598 10 6 0 2.969530 12.136831 4.867693 11 6 0 0.987466 12.440735 4.307602 12 6 0 0.046182 10.312447 5.238131 13 6 0 0.064127 9.133599 4.235409 14 6 0 -1.255214 8.314990 4.392816 15 6 0 -1.254790 7.084711 3.484929 16 6 0 -1.424216 7.891920 5.821382 17 6 0 -2.169400 7.374989 8.070005 18 6 0 -0.875650 7.028510 7.794974 19 6 0 2.817132 4.522410 11.316908 20 6 0 0.070101 6.386946 8.713424 21 6 0 -0.202615 6.286011 10.081454 22 6 0 0.691754 5.673963 10.937638 23 6 0 1.888244 5.152676 10.435223 24 6 0 2.174184 5.251982 9.071156 25 6 0 1.270116 5.863747 8.222943 26 6 0 0.188579 9.632094 2.808231 27 6 0 1.219372 9.180922 1.990461 28 6 0 1.312333 9.638745 0.689302 29 6 0 0.412648 10.539497 0.150945 30 6 0 -0.617513 11.000194 0.958877 31 6 0 -0.707453 10.540515 2.257261 32 1 0 4.028263 12.287716 4.997667 33 1 0 0.052972 12.812337 3.921364 34 1 0 1.008649 7.866693 5.325693 35 1 0 -2.084409 8.968205 4.121845 36 1 0 -2.726590 7.231252 8.979306 37 1 0 -1.114992 6.700569 10.486067 38 1 0 0.475033 5.602296 11.993430 39 1 0 3.098720 4.848720 8.684359 40 1 0 1.484752 5.935714 7.167243 41 1 0 1.941091 8.479609 2.377265 42 1 0 0.521462 10.872474 -0.870260 43 1 0 -1.346075 11.710311 0.596896 44 1 0 -0.908608 10.829913 5.203901 45 1 0 0.195631 9.918187 6.240510 46 1 0 -0.401319 6.451817 3.720093 47 1 0 -2.167808 6.508913 3.625018 48 1 0 -1.190078 7.382478 2.439938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840320 0.000000 3 F 8.625470 5.410540 0.000000 4 O 4.650557 4.215789 4.781405 0.000000 5 N 5.379038 3.414247 5.618434 3.009528 0.000000 6 N 6.191573 4.683446 5.746756 3.118132 1.348480 7 N 7.486564 4.518071 5.757013 4.808880 2.185645 8 N 2.551299 5.224803 7.397250 2.801872 4.520197 9 N 9.329238 12.573183 13.232975 9.016281 10.430846 10 C 7.356377 5.147507 5.796863 4.234790 2.076056 11 C 6.299866 3.302154 5.621391 4.130783 1.343342 12 C 3.964842 2.907095 5.890745 2.415311 1.441446 13 C 3.992890 2.857645 4.868006 1.403930 2.493400 14 C 2.843881 3.065220 5.789899 2.436801 3.823470 15 C 3.754122 3.991425 5.466542 2.905901 5.033249 16 C 1.732062 4.203278 7.106035 2.959064 4.298771 17 C 1.712425 6.236899 9.477777 4.997827 5.946703 18 C 2.538718 6.271902 8.767184 4.106278 5.462166 19 C 8.172792 11.462376 12.324738 7.987368 9.425414 20 C 3.975968 7.545711 9.497927 4.781479 6.237671 21 C 4.689613 8.625592 10.863526 6.114740 7.253125 22 C 6.060879 9.842424 11.677725 6.992831 8.189438 23 C 6.749914 10.109935 11.270731 6.779203 8.243736 24 C 6.283550 9.211982 9.962375 5.607696 7.367793 25 C 4.971272 7.902135 9.004340 4.474775 6.316966 26 C 5.201255 2.364691 3.614793 2.347809 2.873698 27 C 6.351704 3.614402 2.343051 2.637397 3.661108 28 C 7.501477 4.067585 1.342984 4.018626 4.604958 29 C 7.736060 3.611916 2.346477 4.927975 4.935524 30 C 6.826925 2.344308 3.601863 4.779086 4.377867 31 C 5.524623 1.356569 4.054274 3.667774 3.344334 32 H 8.273341 6.194979 6.190569 4.912833 3.114154 33 H 6.217475 2.663139 5.854329 4.667186 2.126286 34 H 4.151369 4.755511 5.716177 0.971717 3.434978 35 H 2.842128 2.356565 6.088528 3.347918 4.015182 36 H 2.443607 7.125897 10.551187 6.055093 6.846782 37 H 4.412110 8.636789 11.384118 6.627735 7.489863 38 H 6.755366 10.698463 12.728245 8.017967 9.043097 39 H 7.106277 9.653677 9.810589 5.777094 7.692665 40 H 4.912953 7.293016 7.986601 3.602373 5.790738 41 H 6.503355 4.498100 2.584443 2.244362 3.924343 42 H 8.760019 4.498573 2.585776 5.967371 5.895356 43 H 7.260975 2.556969 4.498585 5.743251 5.031603 44 H 3.696231 2.321933 6.404452 3.345373 2.051929 45 H 3.619962 3.891051 6.706638 2.572903 2.055835 46 H 4.226149 4.805327 5.413834 2.562168 5.209804 47 H 3.541354 4.577039 6.403857 3.900753 5.932804 48 H 4.648706 3.726237 4.680082 3.265612 5.181575 6 7 8 9 10 6 N 0.000000 7 N 2.259871 0.000000 8 N 4.841233 6.683269 0.000000 9 N 9.797594 12.007829 7.607505 0.000000 10 C 1.318763 1.356114 6.143152 10.851398 0.000000 11 C 2.201879 1.317620 5.759591 11.723340 2.081979 12 C 2.438207 3.586531 3.289327 9.915523 3.465771 13 C 3.204390 4.416937 2.957010 9.967739 4.226175 14 C 4.645933 5.819148 2.464153 10.010036 5.716681 15 C 5.695349 6.888105 3.133720 10.286711 6.729104 16 C 4.965281 6.461456 1.301104 8.866068 6.183349 17 C 6.448497 8.093240 2.300773 7.744618 7.703152 18 C 5.726705 7.611444 1.376272 6.844337 7.032021 19 C 8.871313 11.090046 6.465758 1.159165 9.979730 20 C 6.204997 8.281402 2.455575 5.378264 7.500501 21 C 7.201198 9.237144 3.728495 4.819449 8.454461 22 C 7.946039 10.063407 4.866922 3.500972 9.154298 23 C 7.817451 10.029681 5.071011 2.586553 8.996944 24 C 6.909725 9.157440 4.228951 3.502561 8.105728 25 C 6.046459 8.247695 2.849685 4.821697 7.314185 26 C 3.639454 4.166623 4.413478 11.320362 4.271859 27 C 4.019516 4.535415 5.173225 11.538143 4.480951 28 C 4.986592 4.958349 6.515590 12.863623 5.142537 29 C 5.576841 5.074419 7.181852 13.921250 5.597931 30 C 5.305827 4.737394 6.659944 13.749511 5.425649 31 C 4.388221 4.271303 5.337432 12.510910 4.783596 32 H 2.094078 2.144392 6.871924 10.873375 1.077299 33 H 3.224673 2.146287 6.090900 12.476330 3.139771 34 H 3.477746 5.394376 1.976999 8.150567 4.721112 35 H 5.068271 5.872895 3.315152 10.915872 6.011554 36 H 7.334822 8.951148 3.340200 7.704423 8.568305 37 H 7.587168 9.486102 4.073700 5.620269 8.820567 38 H 8.809280 10.877687 5.824954 3.481199 9.984928 39 H 7.097889 9.356393 4.862767 3.484696 8.228013 40 H 5.517290 7.701656 2.492476 5.633789 6.778374 41 H 3.965281 4.900982 4.926870 10.764537 4.542597 42 H 6.488937 5.760800 8.250418 14.929734 6.365198 43 H 6.061028 5.211892 7.413751 14.637718 6.086549 44 H 3.281498 3.902419 3.765429 10.640295 4.106218 45 H 2.609688 4.194256 2.692754 8.936107 3.808087 46 H 5.623007 7.067570 2.925605 9.531618 6.708129 47 H 6.655216 7.842772 3.442769 10.482215 7.720748 48 H 5.888698 6.795875 4.133563 11.228280 6.767585 11 12 13 14 15 11 C 0.000000 12 C 2.506294 0.000000 13 C 3.434372 1.547726 0.000000 14 C 4.696663 2.529432 1.560628 0.000000 15 C 5.864426 3.896733 2.549648 1.529001 0.000000 16 C 5.366513 2.891575 2.504445 1.499451 2.477762 17 C 7.055725 4.642949 4.773414 3.903980 4.684410 18 C 6.702621 4.262800 4.240882 3.657018 4.327053 19 C 10.732097 8.840488 8.887617 8.883171 9.191617 20 C 7.543287 5.242879 5.253261 4.913396 5.438691 21 C 8.522575 6.303322 6.508161 6.130688 6.727491 22 C 9.478081 7.376767 7.568546 7.321230 7.830844 23 C 9.564253 7.551569 7.590313 7.509477 7.868799 24 C 8.705050 6.695430 6.550095 6.559699 6.806077 25 C 7.659410 5.495275 5.295921 5.201515 5.505877 26 C 3.282499 2.527364 1.516845 2.515990 3.005061 27 C 4.006159 3.633743 2.525197 3.555942 3.570576 28 C 4.587895 4.769576 3.793160 4.696875 4.574794 29 C 4.606834 5.105420 4.333689 5.071850 5.082455 30 C 3.983099 4.384690 3.832032 4.405556 4.702985 31 C 3.269172 3.083110 2.547119 3.132666 3.708008 32 H 3.121866 4.451570 5.122876 6.638036 7.567713 33 H 1.077287 2.825486 3.692135 4.707414 5.891215 34 H 4.686023 2.629776 1.919868 2.489238 3.020441 35 H 4.639977 2.755449 2.157883 1.089807 2.154409 36 H 7.921978 5.583764 5.823365 4.937137 5.689978 37 H 8.691563 6.475711 6.810337 6.305056 7.013063 38 H 10.300426 8.246423 8.533805 8.253593 8.808202 39 H 9.013994 7.144704 6.882013 7.027739 7.140503 40 H 7.123211 4.994672 4.565118 4.567912 4.731250 41 H 4.508450 3.890312 2.720918 3.782316 3.658732 42 H 5.430181 6.152395 5.413012 6.115331 6.039031 43 H 4.443903 5.043161 4.676205 5.093669 5.453920 44 H 2.644464 1.086539 2.182125 2.665114 4.135365 45 H 3.275116 1.087446 2.157152 2.844146 4.210170 46 H 6.175842 4.172428 2.770224 2.157106 1.088241 47 H 6.753384 4.687298 3.499013 2.164315 1.088472 48 H 5.815138 4.235911 2.804134 2.165076 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424628 0.000000 18 C 2.222941 1.367289 0.000000 19 C 7.716439 6.598870 5.685173 0.000000 20 C 3.586339 2.530925 1.466151 4.219100 0.000000 21 C 4.713753 3.016628 2.496452 3.708841 1.398596 22 C 5.964289 4.393519 3.764026 2.446865 2.417009 23 C 6.305820 5.195902 4.257790 1.427388 2.791713 24 C 5.520759 4.937224 3.753156 2.447256 2.417288 25 C 4.140097 3.759988 2.478738 3.710130 1.397979 26 C 3.835152 6.191999 5.725280 10.267217 6.739162 27 C 4.829704 7.190690 6.535622 10.546904 7.370573 28 C 6.072754 8.468874 7.879795 11.890640 8.746648 29 C 6.522085 8.910253 8.509872 12.909904 9.522450 30 C 5.827186 8.131335 7.910318 12.690441 9.049191 31 C 4.497973 6.778336 6.559629 11.433175 7.716136 32 H 7.052025 8.484407 7.715733 10.084623 8.018290 33 H 5.477469 7.191308 7.022809 11.448037 8.015596 34 H 2.482977 4.227650 3.217217 7.095738 3.814085 35 H 2.117232 4.258349 4.326129 9.775435 5.690993 36 H 3.479245 1.076080 2.206746 6.598110 2.933432 37 H 4.824337 2.721025 2.721547 4.571244 2.155243 38 H 6.851547 5.052596 4.635241 2.666320 3.396776 39 H 6.157487 5.874739 4.619319 2.667599 3.396987 40 H 3.755020 4.029804 2.675771 4.581745 2.143717 41 H 4.851043 7.107997 6.276248 9.815503 6.930133 42 H 7.579409 9.970030 9.581976 13.932713 10.591066 43 H 6.471590 8.678724 8.599586 13.561596 9.809270 44 H 3.046136 4.662687 4.600588 9.541205 5.745831 45 H 2.627800 3.925338 3.451700 7.858530 4.312855 46 H 2.745110 4.785405 4.142731 8.473054 5.015954 47 H 2.699936 4.528577 4.396384 9.378752 5.560125 48 H 3.427611 5.714612 5.375925 10.150779 6.475782 21 22 23 24 25 21 C 0.000000 22 C 1.381141 0.000000 23 C 2.404431 1.398481 0.000000 24 C 2.781922 2.420625 1.397248 0.000000 25 C 2.408590 2.782102 2.404555 1.382411 0.000000 26 C 8.015552 9.055785 9.006944 7.896343 6.685003 27 C 8.710151 9.624403 9.380200 8.153801 7.060457 28 C 10.087042 11.006044 10.744276 9.499576 8.426633 29 C 10.820615 11.836557 11.703060 10.518127 9.367767 30 C 10.277017 11.386773 11.413738 10.326886 9.094663 31 C 8.920407 10.049381 10.131412 9.094041 7.834048 32 H 8.931163 9.495119 9.222554 8.338613 7.699166 33 H 8.978027 10.029583 10.221007 9.390360 8.262441 34 H 5.155869 6.033442 5.852083 4.714200 3.531886 35 H 6.800901 8.063136 8.378483 7.512763 6.140807 36 H 2.911814 4.236189 5.266580 5.286164 4.291365 37 H 1.080742 2.126539 3.379051 3.862520 3.392749 38 H 2.140636 1.080185 2.151123 3.398458 3.862264 39 H 3.862187 3.398790 2.150155 1.080277 2.141723 40 H 3.385638 3.861767 3.384619 2.137215 1.079699 41 H 8.292278 9.094641 8.717911 7.435058 6.439324 42 H 11.895377 12.902713 12.743553 11.539202 10.408371 43 H 10.985781 12.145831 12.257898 11.221200 9.959085 44 H 6.703432 7.875324 8.210977 7.454702 6.206792 45 H 5.301335 6.350007 6.570437 5.805230 4.639293 46 H 6.366624 7.341174 7.212686 6.058606 4.838924 47 H 6.752573 7.896117 8.041755 7.077655 5.777238 48 H 7.782679 8.869680 8.852833 7.735006 6.465465 26 27 28 29 30 26 C 0.000000 27 C 1.390985 0.000000 28 C 2.398485 1.382483 0.000000 29 C 2.816871 2.424944 1.382250 0.000000 30 C 2.437539 2.783534 2.377081 1.387886 0.000000 31 C 1.389845 2.373253 2.711313 2.385623 1.380288 32 H 5.156465 5.156096 5.740673 6.294414 6.289099 33 H 3.372151 4.275050 4.701478 4.417152 3.536912 34 H 3.182258 3.591013 4.972777 5.854666 5.615364 35 H 2.707914 3.937387 4.875431 4.946949 4.035484 36 H 7.234944 8.259284 9.530639 9.936763 9.109359 37 H 8.321196 9.152963 10.511964 11.130401 10.464302 38 H 10.034400 10.649882 12.032344 12.830600 12.332571 39 H 8.116555 8.191959 9.489808 10.602787 10.551498 40 H 5.860398 6.115625 7.463638 8.460063 8.283253 41 H 2.141320 1.078116 2.141997 3.396436 3.861557 42 H 3.896236 3.395903 2.140047 1.079617 2.158545 43 H 3.400611 3.862816 3.371506 2.159348 1.079861 44 H 2.894447 4.192096 5.170402 5.230910 4.258399 45 H 3.444189 4.433342 5.669305 6.125025 5.452302 46 H 3.360599 3.614730 4.720043 5.487302 5.325296 47 H 3.996744 4.613502 5.525003 5.913844 5.448241 48 H 2.664039 3.040046 3.797042 4.216040 3.950854 31 32 33 34 35 31 C 0.000000 32 H 5.743652 0.000000 33 H 2.916961 4.151697 0.000000 34 H 4.416968 5.363870 5.229231 0.000000 35 H 2.800864 7.010775 4.402947 3.497083 0.000000 36 H 7.759769 9.330022 8.028527 5.263524 5.198493 37 H 9.089804 9.369729 9.045064 5.700804 6.825341 38 H 10.980768 10.308297 10.831485 7.061937 8.935432 39 H 9.391010 8.354305 9.766366 4.975661 8.040617 40 H 7.079398 7.178052 7.737808 2.710473 5.586534 41 H 3.358053 5.071929 4.972099 3.152513 4.414401 42 H 3.376658 6.980911 5.190589 6.903760 5.944570 43 H 2.129102 6.970200 3.771457 6.532966 4.526538 44 H 2.967642 5.151739 2.549420 3.531484 2.453429 45 H 4.131480 4.674226 3.711455 2.388831 3.254196 46 H 4.353279 7.437143 6.379898 2.562779 3.053916 47 H 4.500801 8.583125 6.689757 3.850422 2.510361 48 H 3.199921 7.604894 5.763954 3.660116 2.478542 36 37 38 39 40 36 H 0.000000 37 H 2.269185 0.000000 38 H 4.689225 2.450821 0.000000 39 H 6.300610 4.942759 4.289703 0.000000 40 H 4.764178 4.284655 4.941941 2.467405 0.000000 41 H 8.181234 8.846316 10.143909 7.369050 5.442751 42 H 10.991919 12.208561 13.901491 11.585277 9.481613 43 H 9.603780 11.088130 13.057767 11.499770 9.193966 44 H 5.523505 6.707859 8.679871 7.996683 5.791034 45 H 4.822862 5.485942 7.197296 6.332442 4.287279 46 H 5.802907 6.808056 8.362881 6.282049 3.963139 47 H 5.431612 6.944002 8.822521 7.489292 5.120265 48 H 6.719157 8.075323 9.859556 7.987898 5.620965 41 42 43 44 45 41 H 0.000000 42 H 4.276397 0.000000 43 H 4.940912 2.518374 0.000000 44 H 4.651299 6.240380 4.710729 0.000000 45 H 4.476695 7.181914 6.118737 1.767809 0.000000 46 H 3.376686 6.439338 6.188592 4.650457 4.327190 47 H 4.724785 6.817651 6.074481 4.769644 4.904059 48 H 3.318410 5.105571 4.706515 4.427587 4.774344 46 47 48 46 H 0.000000 47 H 1.769967 0.000000 48 H 1.768351 1.767339 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391049 0.0703733 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2595645565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2197233635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.001008 -0.000494 0.000709 Rot= 1.000000 0.000022 -0.000018 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3314 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508875 A.U. after 7 cycles NFock= 7 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 -0.000001617 -0.000009168 -0.000003454 2 9 -0.000002528 0.000006161 0.000004162 3 9 -0.000014745 0.000004864 0.000008432 4 8 0.000004440 0.000005286 -0.000001057 5 7 -0.000006081 -0.000029933 0.000016172 6 7 0.000002335 0.000000266 -0.000005160 7 7 -0.000011307 -0.000015490 0.000016022 8 7 0.000001261 -0.000003167 -0.000001518 9 7 -0.000002772 -0.000003644 -0.000004705 10 6 0.000009754 0.000012466 -0.000005551 11 6 0.000012678 -0.000000292 -0.000024991 12 6 0.000008416 0.000023556 0.000002994 13 6 -0.000004756 -0.000023653 0.000009380 14 6 0.000020553 0.000028232 0.000008425 15 6 -0.000018642 -0.000007033 -0.000005456 16 6 -0.000015287 0.000005319 0.000008728 17 6 0.000004127 0.000007673 0.000008723 18 6 -0.000005082 -0.000000721 -0.000003840 19 6 -0.000008388 -0.000004742 -0.000001698 20 6 -0.000004345 0.000001483 -0.000004864 21 6 0.000001433 -0.000004232 0.000010601 22 6 -0.000016319 0.000006683 -0.000004173 23 6 0.000010979 -0.000008668 0.000000756 24 6 -0.000009688 0.000002060 -0.000008823 25 6 0.000008843 -0.000006536 -0.000003835 26 6 0.000002542 0.000006662 -0.000005185 27 6 -0.000001235 -0.000004989 0.000007313 28 6 0.000015235 -0.000002922 -0.000026594 29 6 0.000002886 -0.000000796 0.000005099 30 6 -0.000001947 0.000003145 0.000009160 31 6 0.000003617 0.000002611 -0.000015108 32 1 0.000004719 -0.000006667 0.000001270 33 1 0.000008831 0.000010407 0.000005614 34 1 -0.000004266 0.000001028 -0.000001477 35 1 0.000001128 0.000002456 -0.000000608 36 1 -0.000001292 0.000004858 0.000002365 37 1 0.000000049 -0.000000661 0.000000840 38 1 -0.000002011 -0.000001973 0.000001499 39 1 -0.000000031 -0.000004714 -0.000003891 40 1 -0.000000216 -0.000004170 0.000000434 41 1 -0.000003715 0.000001679 0.000003476 42 1 0.000002291 0.000001037 -0.000000286 43 1 0.000001400 0.000003337 0.000001712 44 1 0.000002879 -0.000001082 -0.000000062 45 1 0.000002132 -0.000004568 -0.000001040 46 1 0.000003166 0.000003771 0.000001389 47 1 0.000002864 0.000004491 0.000001192 48 1 -0.000002289 0.000000292 -0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029933 RMS 0.000008421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017213 RMS 0.000004108 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.08D-08 DEPred=-6.00D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.94D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00278 0.00386 0.00523 0.00805 Eigenvalues --- 0.01086 0.01197 0.01320 0.01679 0.01772 Eigenvalues --- 0.01841 0.01876 0.01908 0.02115 0.02122 Eigenvalues --- 0.02182 0.02187 0.02192 0.02223 0.02227 Eigenvalues --- 0.02232 0.02242 0.02256 0.02261 0.02267 Eigenvalues --- 0.02281 0.02299 0.02310 0.02317 0.02322 Eigenvalues --- 0.02377 0.02474 0.02519 0.02694 0.02893 Eigenvalues --- 0.03827 0.04581 0.04997 0.05246 0.05479 Eigenvalues --- 0.05638 0.05690 0.05775 0.05981 0.06686 Eigenvalues --- 0.07365 0.08064 0.08215 0.09699 0.12765 Eigenvalues --- 0.15671 0.15828 0.15925 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16024 0.16048 0.16187 0.16327 0.16894 Eigenvalues --- 0.19096 0.19587 0.21142 0.22039 0.22444 Eigenvalues --- 0.22679 0.22975 0.23518 0.23577 0.23802 Eigenvalues --- 0.24349 0.24536 0.24702 0.24983 0.25012 Eigenvalues --- 0.25029 0.25236 0.25732 0.26090 0.26288 Eigenvalues --- 0.29566 0.29852 0.30809 0.30907 0.31222 Eigenvalues --- 0.33493 0.34354 0.34809 0.34987 0.35030 Eigenvalues --- 0.35098 0.35289 0.35450 0.35836 0.35950 Eigenvalues --- 0.35994 0.36004 0.36016 0.36051 0.36163 Eigenvalues --- 0.36345 0.36413 0.36496 0.37297 0.37603 Eigenvalues --- 0.39046 0.40509 0.41388 0.42158 0.42915 Eigenvalues --- 0.43584 0.44313 0.46095 0.46262 0.46624 Eigenvalues --- 0.47288 0.47509 0.47846 0.47910 0.48394 Eigenvalues --- 0.48850 0.49973 0.51048 0.51639 0.53154 Eigenvalues --- 0.53454 0.53861 0.54589 0.57140 0.60271 Eigenvalues --- 0.64485 0.66830 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.56965929D-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: 1.14547 0.17005 -0.40481 0.08929 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053522 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27312 -0.00000 0.00001 -0.00001 -0.00000 3.27312 R2 3.23601 0.00000 -0.00001 0.00001 0.00001 3.23602 R3 2.56354 0.00001 -0.00001 0.00001 0.00001 2.56355 R4 2.53787 -0.00002 0.00003 -0.00004 -0.00001 2.53786 R5 2.65304 -0.00000 0.00005 -0.00003 0.00002 2.65306 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54826 0.00000 0.00001 0.00000 0.00001 2.54827 R8 2.53855 0.00001 -0.00002 0.00002 0.00001 2.53855 R9 2.72394 -0.00002 0.00001 -0.00003 -0.00002 2.72392 R10 2.49210 0.00000 0.00000 0.00001 0.00001 2.49211 R11 2.56268 -0.00001 -0.00000 -0.00001 -0.00002 2.56267 R12 2.48994 -0.00001 0.00001 -0.00002 -0.00001 2.48993 R13 2.45873 -0.00000 -0.00002 0.00001 -0.00001 2.45872 R14 2.60078 -0.00000 0.00001 -0.00001 -0.00000 2.60078 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03578 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92478 -0.00000 -0.00004 0.00003 -0.00001 2.92477 R19 2.05326 -0.00000 0.00001 -0.00001 0.00000 2.05326 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94916 -0.00001 -0.00004 -0.00001 -0.00005 2.94911 R22 2.86642 0.00001 -0.00002 0.00004 0.00002 2.86644 R23 2.88939 0.00001 -0.00000 0.00004 0.00003 2.88943 R24 2.83355 0.00001 0.00001 0.00001 0.00002 2.83357 R25 2.05944 -0.00000 0.00001 -0.00001 0.00000 2.05944 R26 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 R27 2.05691 -0.00001 0.00000 -0.00001 -0.00001 2.05691 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00001 0.00000 2.77063 R32 2.69737 -0.00001 0.00001 -0.00001 -0.00000 2.69737 R33 2.64296 0.00001 0.00000 0.00001 0.00001 2.64297 R34 2.64180 0.00001 -0.00000 0.00001 0.00001 2.64180 R35 2.60998 -0.00001 -0.00000 -0.00001 -0.00001 2.60997 R36 2.04231 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64275 0.00001 -0.00000 0.00001 0.00001 2.64275 R38 2.04125 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00001 -0.00000 0.00000 0.00000 2.64042 R40 2.61238 -0.00001 0.00000 -0.00001 -0.00000 2.61237 R41 2.04143 0.00000 0.00000 0.00000 0.00001 2.04143 R42 2.04034 -0.00000 0.00000 -0.00001 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62643 0.00001 -0.00000 0.00001 0.00001 2.62644 R45 2.61251 0.00001 -0.00000 0.00002 0.00001 2.61253 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00001 -0.00000 -0.00001 2.61206 R48 2.62272 0.00000 0.00001 0.00000 0.00001 2.62273 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60837 -0.00001 0.00000 -0.00001 -0.00001 2.60836 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 -0.00000 1.56176 A2 1.85714 -0.00001 -0.00002 -0.00003 -0.00004 1.85709 A3 1.91581 -0.00001 0.00002 -0.00003 -0.00001 1.91579 A4 2.12585 0.00001 -0.00003 0.00004 0.00001 2.12586 A5 2.23891 -0.00000 0.00001 -0.00001 0.00000 2.23891 A6 1.78398 0.00000 -0.00003 0.00004 0.00001 1.78399 A7 1.78495 0.00001 -0.00002 0.00004 0.00002 1.78496 A8 1.95865 0.00000 0.00001 0.00001 0.00002 1.95866 A9 2.01245 -0.00001 0.00003 -0.00004 -0.00001 2.01244 A10 2.12092 -0.00000 -0.00001 0.00000 -0.00000 2.12091 A11 2.14979 0.00001 -0.00002 0.00004 0.00002 2.14981 A12 1.92757 -0.00000 0.00000 -0.00001 -0.00000 1.92757 A13 2.13838 0.00001 0.00000 0.00004 0.00004 2.13842 A14 2.21718 -0.00001 -0.00001 -0.00004 -0.00004 2.21713 A15 1.97232 -0.00000 -0.00002 0.00002 -0.00000 1.97232 A16 1.87963 0.00000 0.00000 0.00002 0.00003 1.87966 A17 1.88408 0.00000 -0.00004 0.00001 -0.00002 1.88406 A18 1.93106 -0.00000 0.00004 -0.00003 0.00002 1.93108 A19 1.89594 -0.00000 -0.00002 -0.00002 -0.00004 1.89590 A20 1.89914 0.00000 0.00003 -0.00000 0.00002 1.89916 A21 1.91519 -0.00000 -0.00003 -0.00002 -0.00004 1.91515 A22 1.92781 0.00000 0.00002 0.00000 0.00002 1.92783 A23 1.86631 -0.00000 0.00001 -0.00003 -0.00002 1.86628 A24 1.90115 -0.00000 -0.00002 0.00002 -0.00000 1.90115 A25 1.93929 0.00000 0.00002 0.00002 0.00004 1.93932 A26 1.91415 0.00000 0.00000 0.00001 0.00001 1.91416 A27 1.94114 -0.00000 0.00002 -0.00001 0.00001 1.94115 A28 1.91705 0.00001 0.00004 0.00002 0.00006 1.91711 A29 1.87942 0.00000 -0.00001 0.00002 0.00001 1.87943 A30 1.91634 -0.00001 -0.00004 -0.00003 -0.00007 1.91628 A31 1.91225 0.00000 0.00000 -0.00000 -0.00000 1.91225 A32 1.89679 0.00000 -0.00001 0.00001 -0.00000 1.89679 A33 1.91756 -0.00001 -0.00000 -0.00004 -0.00005 1.91752 A34 1.92729 0.00000 -0.00001 0.00003 0.00002 1.92731 A35 1.92831 0.00001 0.00002 0.00001 0.00003 1.92834 A36 1.89904 0.00000 -0.00000 0.00001 0.00000 1.89905 A37 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89643 A38 1.89456 -0.00000 -0.00001 0.00001 0.00001 1.89456 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14911 0.00001 -0.00004 0.00005 0.00001 2.14912 A41 2.14850 -0.00001 0.00004 -0.00005 -0.00000 2.14850 A42 1.92933 -0.00000 0.00001 -0.00000 0.00001 1.92934 A43 2.10639 0.00000 -0.00001 -0.00001 -0.00002 2.10637 A44 2.24730 0.00000 0.00000 0.00001 0.00001 2.24731 A45 1.98944 0.00000 -0.00001 -0.00000 -0.00001 1.98943 A46 2.08535 -0.00000 0.00000 -0.00000 0.00000 2.08535 A47 2.20836 0.00000 0.00001 0.00001 0.00001 2.20837 A48 2.11594 -0.00000 -0.00000 -0.00001 -0.00001 2.11594 A49 2.09174 0.00000 0.00001 0.00001 0.00002 2.09176 A50 2.07551 0.00000 -0.00001 -0.00000 -0.00001 2.07549 A51 2.10840 -0.00000 0.00000 0.00001 0.00001 2.10840 A52 2.09802 0.00000 0.00001 -0.00000 0.00001 2.09803 A53 2.07668 -0.00000 -0.00001 -0.00000 -0.00002 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09037 A55 2.10063 -0.00000 -0.00001 0.00001 0.00000 2.10063 A56 2.09217 0.00000 0.00000 -0.00001 -0.00001 2.09216 A57 2.09376 -0.00000 0.00001 -0.00000 0.00001 2.09376 A58 2.09582 0.00000 -0.00000 0.00001 0.00001 2.09582 A59 2.09361 0.00000 -0.00000 -0.00001 -0.00001 2.09360 A60 2.09050 0.00000 0.00000 0.00001 0.00001 2.09051 A61 2.09227 0.00000 0.00000 -0.00001 -0.00000 2.09227 A62 2.10041 -0.00000 -0.00000 -0.00000 -0.00001 2.10040 A63 2.10798 -0.00000 0.00001 -0.00000 0.00000 2.10798 A64 2.08145 0.00000 0.00001 0.00001 0.00002 2.08147 A65 2.09373 -0.00000 -0.00002 -0.00001 -0.00002 2.09371 A66 2.10291 -0.00001 0.00002 -0.00005 -0.00003 2.10289 A67 2.13518 0.00001 -0.00003 0.00005 0.00003 2.13521 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08948 0.00000 -0.00001 0.00001 0.00000 2.08948 A70 2.08995 -0.00001 0.00002 -0.00004 -0.00002 2.08993 A71 2.10375 0.00000 -0.00001 0.00002 0.00002 2.10376 A72 2.06919 0.00000 -0.00001 0.00001 0.00000 2.06920 A73 2.07442 0.00000 -0.00001 0.00001 -0.00000 2.07441 A74 2.13958 -0.00000 0.00002 -0.00002 -0.00000 2.13957 A75 2.06315 0.00000 -0.00001 0.00002 0.00000 2.06315 A76 2.09878 -0.00000 0.00001 -0.00002 -0.00001 2.09877 A77 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12125 A78 2.07763 0.00000 0.00000 -0.00000 0.00000 2.07763 A79 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08329 A81 2.07442 0.00000 -0.00001 0.00001 0.00000 2.07442 A82 2.05712 -0.00000 0.00001 -0.00001 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15144 A84 3.14073 0.00000 -0.00015 0.00014 -0.00001 3.14071 A85 3.14221 -0.00000 0.00009 -0.00012 -0.00003 3.14218 D1 0.00012 0.00001 0.00002 0.00019 0.00022 0.00034 D2 3.13368 0.00000 -0.00007 0.00007 -0.00001 3.13368 D3 0.00557 -0.00001 -0.00003 -0.00019 -0.00022 0.00535 D4 -3.11873 -0.00000 -0.00008 -0.00008 -0.00015 -3.11889 D5 1.22534 -0.00000 -0.00000 0.00000 -0.00000 1.22534 D6 -0.87090 0.00000 0.00003 -0.00001 0.00001 -0.87088 D7 -2.95278 -0.00000 0.00001 -0.00000 0.00001 -2.95278 D8 0.00633 0.00000 0.00001 0.00009 0.00010 0.00643 D9 3.07632 0.00000 -0.00004 0.00013 0.00009 3.07641 D10 -0.00820 -0.00001 -0.00002 -0.00013 -0.00015 -0.00836 D11 -3.13842 0.00000 0.00004 0.00009 0.00013 -3.13829 D12 -3.07226 -0.00001 0.00004 -0.00018 -0.00014 -3.07240 D13 0.08071 0.00000 0.00010 0.00004 0.00014 0.08085 D14 -1.36235 0.00000 -0.00027 0.00012 -0.00015 -1.36250 D15 2.78261 0.00000 -0.00031 0.00013 -0.00019 2.78242 D16 0.73476 -0.00000 -0.00033 0.00011 -0.00022 0.73455 D17 1.69336 0.00000 -0.00033 0.00017 -0.00016 1.69321 D18 -0.44486 0.00000 -0.00038 0.00018 -0.00020 -0.44506 D19 -2.49271 -0.00000 -0.00039 0.00016 -0.00023 -2.49294 D20 -0.00266 -0.00000 0.00000 -0.00002 -0.00002 -0.00268 D21 3.13074 -0.00000 -0.00003 -0.00000 -0.00003 3.13071 D22 -0.00202 -0.00000 -0.00001 -0.00005 -0.00007 -0.00209 D23 -3.13527 -0.00000 0.00002 -0.00008 -0.00006 -3.13533 D24 0.00602 0.00000 0.00002 0.00011 0.00013 0.00615 D25 3.13559 -0.00001 -0.00004 -0.00013 -0.00017 3.13542 D26 -0.00580 -0.00000 -0.00001 -0.00014 -0.00015 -0.00595 D27 -3.13936 -0.00000 0.00009 -0.00001 0.00007 -3.13929 D28 0.01033 -0.00000 -0.00001 -0.00001 -0.00002 0.01031 D29 -3.13969 0.00000 0.00001 0.00004 0.00005 -3.13963 D30 1.24207 -0.00000 -0.00019 -0.00008 -0.00027 1.24180 D31 -2.92873 -0.00000 -0.00020 -0.00008 -0.00027 -2.92900 D32 -0.81820 -0.00000 -0.00019 -0.00004 -0.00024 -0.81843 D33 -2.93187 -0.00000 -0.00017 -0.00006 -0.00022 -2.93209 D34 -0.81948 0.00000 -0.00017 -0.00005 -0.00023 -0.81970 D35 1.29105 0.00000 -0.00017 -0.00002 -0.00019 1.29086 D36 -0.84825 -0.00000 -0.00012 -0.00009 -0.00021 -0.84846 D37 1.26414 -0.00000 -0.00012 -0.00009 -0.00022 1.26393 D38 -2.90851 0.00000 -0.00012 -0.00006 -0.00018 -2.90869 D39 -0.97575 0.00000 0.00002 -0.00007 -0.00005 -0.97580 D40 1.14934 -0.00000 0.00001 -0.00010 -0.00008 1.14926 D41 -3.07108 0.00000 0.00001 -0.00006 -0.00005 -3.07113 D42 -3.08040 0.00000 0.00005 -0.00006 -0.00000 -3.08040 D43 -0.95530 -0.00000 0.00005 -0.00009 -0.00004 -0.95535 D44 1.10746 0.00000 0.00005 -0.00006 -0.00001 1.10745 D45 1.07692 0.00000 0.00004 -0.00010 -0.00005 1.07687 D46 -3.08117 -0.00000 0.00004 -0.00013 -0.00009 -3.08126 D47 -1.01840 0.00000 0.00004 -0.00010 -0.00006 -1.01846 D48 0.08096 0.00000 0.00002 0.00009 0.00011 0.08107 D49 -3.06640 0.00000 -0.00001 0.00009 0.00009 -3.06632 D50 2.17059 -0.00000 0.00000 0.00006 0.00006 2.17065 D51 -0.97678 -0.00000 -0.00003 0.00007 0.00004 -0.97674 D52 -2.00973 -0.00000 -0.00001 0.00010 0.00009 -2.00964 D53 1.12609 -0.00000 -0.00003 0.00011 0.00007 1.12616 D54 1.01957 -0.00000 0.00000 -0.00027 -0.00027 1.01930 D55 3.11439 -0.00000 -0.00001 -0.00027 -0.00028 3.11410 D56 -1.07266 0.00000 -0.00001 -0.00023 -0.00024 -1.07290 D57 -1.10594 -0.00000 -0.00004 -0.00027 -0.00030 -1.10624 D58 0.98888 -0.00000 -0.00005 -0.00027 -0.00032 0.98856 D59 3.08502 -0.00000 -0.00005 -0.00023 -0.00028 3.08474 D60 3.09533 -0.00000 0.00000 -0.00026 -0.00026 3.09507 D61 -1.09304 -0.00000 -0.00001 -0.00026 -0.00027 -1.09331 D62 1.00310 0.00000 -0.00001 -0.00022 -0.00023 1.00287 D63 2.29731 0.00001 0.00048 0.00003 0.00052 2.29783 D64 -0.85305 0.00000 0.00037 -0.00010 0.00027 -0.85278 D65 -1.84604 0.00000 0.00051 0.00001 0.00052 -1.84551 D66 1.28678 0.00000 0.00040 -0.00012 0.00028 1.28706 D67 0.24533 0.00000 0.00048 -0.00000 0.00048 0.24581 D68 -2.90503 -0.00000 0.00037 -0.00014 0.00023 -2.90480 D69 -0.01005 0.00000 0.00003 0.00016 0.00018 -0.00987 D70 3.14067 0.00000 0.00000 0.00010 0.00010 3.14077 D71 3.11246 0.00000 0.00008 0.00003 0.00011 3.11258 D72 -0.02000 -0.00000 0.00005 -0.00002 0.00003 -0.01997 D73 2.93875 -0.00000 0.00028 0.00009 0.00036 2.93912 D74 -0.20219 -0.00000 0.00027 0.00009 0.00036 -0.20183 D75 -0.21242 0.00000 0.00030 0.00015 0.00045 -0.21197 D76 2.92982 0.00000 0.00030 0.00015 0.00045 2.93027 D77 3.13602 0.00000 0.00000 0.00002 0.00002 3.13604 D78 -0.02041 0.00000 0.00001 0.00003 0.00004 -0.02037 D79 -0.00621 0.00000 0.00000 0.00002 0.00003 -0.00619 D80 3.12054 0.00000 0.00001 0.00004 0.00004 3.12059 D81 -3.13885 -0.00000 0.00000 -0.00002 -0.00002 -3.13887 D82 -0.00419 -0.00000 0.00001 -0.00003 -0.00002 -0.00421 D83 0.00338 -0.00000 -0.00000 -0.00002 -0.00002 0.00335 D84 3.13804 -0.00000 0.00001 -0.00003 -0.00002 3.13801 D85 0.00481 0.00000 -0.00000 -0.00001 -0.00001 0.00480 D86 3.13876 0.00000 -0.00000 0.00000 0.00000 3.13876 D87 -3.12213 -0.00000 -0.00001 -0.00002 -0.00003 -3.12216 D88 0.01182 -0.00000 -0.00001 -0.00001 -0.00002 0.01180 D89 3.13872 0.00000 0.00000 0.00000 0.00001 3.13873 D90 -0.00052 -0.00000 0.00000 -0.00001 -0.00000 -0.00052 D91 0.00473 0.00000 0.00000 -0.00001 -0.00001 0.00473 D92 -3.13451 -0.00000 0.00000 -0.00002 -0.00002 -3.13452 D93 -3.14151 -0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D94 0.00255 -0.00000 -0.00000 -0.00001 -0.00001 0.00254 D95 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14140 D97 0.00081 0.00000 -0.00000 0.00001 0.00001 0.00082 D98 -3.13380 0.00000 -0.00001 0.00002 0.00001 -3.13379 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D100 0.00532 0.00000 -0.00001 0.00002 0.00001 0.00533 D101 3.13382 -0.00000 -0.00002 0.00000 -0.00002 3.13379 D102 -0.01120 -0.00000 -0.00002 -0.00002 -0.00004 -0.01124 D103 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00230 D104 3.13588 -0.00000 0.00001 -0.00003 -0.00002 3.13586 D105 0.02940 0.00000 0.00003 0.00001 0.00004 0.02944 D106 -3.13406 -0.00000 0.00003 -0.00002 0.00001 -3.13406 D107 -3.11779 0.00000 0.00001 0.00002 0.00002 -3.11776 D108 0.00193 -0.00000 0.00000 -0.00001 -0.00001 0.00192 D109 -3.14118 0.00000 -0.00000 0.00001 0.00001 -3.14117 D110 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00101 D111 0.00386 0.00000 -0.00001 0.00004 0.00003 0.00389 D112 -3.13917 0.00000 -0.00001 0.00004 0.00003 -3.13914 D113 -3.13830 -0.00000 -0.00000 -0.00001 -0.00001 -3.13831 D114 -0.00213 -0.00000 0.00001 -0.00002 -0.00001 -0.00214 D115 0.00474 -0.00000 -0.00000 -0.00001 -0.00001 0.00473 D116 3.14091 -0.00000 0.00000 -0.00002 -0.00001 3.14089 D117 -0.00499 0.00000 0.00000 -0.00001 -0.00001 -0.00500 D118 3.13308 0.00000 0.00000 -0.00001 -0.00000 3.13308 D119 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00302 0.00000 -0.00000 0.00001 0.00000 -0.00301 D121 3.12169 -0.00000 -0.00001 -0.00001 -0.00002 3.12168 D122 0.00177 0.00000 -0.00000 0.00002 0.00002 0.00179 D123 -0.01646 -0.00000 -0.00001 -0.00001 -0.00002 -0.01648 D124 -3.13638 0.00000 -0.00000 0.00002 0.00001 -3.13637 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003029 0.000006 NO RMS Displacement 0.000535 0.000004 NO Predicted change in Energy=-1.727465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901177 8.100192 6.702134 2 9 0 -1.709481 11.024659 3.033128 3 9 0 2.316117 9.187023 -0.080009 4 8 0 1.179754 8.318130 4.482339 5 7 0 1.080606 11.283653 4.984260 6 7 0 2.360924 11.070248 5.349851 7 7 0 2.169811 13.016228 4.216893 8 7 0 -0.477931 7.325251 6.511251 9 7 0 3.570999 4.011036 12.033626 10 6 0 2.969976 12.136244 4.868339 11 6 0 0.988131 12.440461 4.307635 12 6 0 0.046159 10.312458 5.238106 13 6 0 0.063964 9.133638 4.235354 14 6 0 -1.255398 8.315127 4.392818 15 6 0 -1.255124 7.084857 3.484891 16 6 0 -1.424388 7.891935 5.821360 17 6 0 -2.169602 7.374604 8.069881 18 6 0 -0.875764 7.028413 7.794895 19 6 0 2.817446 4.523020 11.316904 20 6 0 0.070095 6.387011 8.713348 21 6 0 -0.202898 6.285482 10.081284 22 6 0 0.691572 5.673620 10.937486 23 6 0 1.888454 5.153101 10.435199 24 6 0 2.174664 5.252990 9.071231 25 6 0 1.270494 5.864563 8.222993 26 6 0 0.188412 9.632111 2.808157 27 6 0 1.219103 9.180759 1.990361 28 6 0 1.312076 9.638522 0.689175 29 6 0 0.412512 10.539394 0.150831 30 6 0 -0.617549 11.000277 0.958795 31 6 0 -0.707512 10.540648 2.257189 32 1 0 4.028700 12.286935 4.998614 33 1 0 0.053818 12.812330 3.921220 34 1 0 1.008439 7.866706 5.325608 35 1 0 -2.084571 8.968403 4.121922 36 1 0 -2.726806 7.230736 8.979152 37 1 0 -1.115593 6.699412 10.485821 38 1 0 0.474626 5.601495 11.993202 39 1 0 3.099500 4.850323 8.684525 40 1 0 1.485369 5.936953 7.167373 41 1 0 1.940736 8.479369 2.377179 42 1 0 0.521340 10.872324 -0.870387 43 1 0 -1.346016 11.710498 0.596826 44 1 0 -0.908512 10.830140 5.203797 45 1 0 0.195427 9.918094 6.240471 46 1 0 -0.401513 6.452062 3.719832 47 1 0 -2.168036 6.508954 3.625219 48 1 0 -1.190708 7.382624 2.439880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840894 0.000000 3 F 8.625474 5.410542 0.000000 4 O 4.650697 4.215827 4.781350 0.000000 5 N 5.379602 3.414467 5.618644 3.009332 0.000000 6 N 6.191899 4.683747 5.747340 3.117995 1.348485 7 N 7.487239 4.518468 5.757393 4.808616 2.185643 8 N 2.551291 5.224909 7.397135 2.801823 4.519921 9 N 9.329259 12.573120 13.232751 9.016155 10.430080 10 C 7.356831 5.147907 5.797550 4.234605 2.076070 11 C 6.300657 3.302420 5.621372 4.130478 1.343345 12 C 3.965386 2.907135 5.890811 2.415277 1.441437 13 C 3.993129 2.857694 4.867997 1.403939 2.493388 14 C 2.843893 3.065373 5.789826 2.436799 3.823462 15 C 3.753805 3.991562 5.466385 2.905942 5.033253 16 C 1.732062 4.203508 7.105968 2.959084 4.298777 17 C 1.712428 6.237267 9.477723 4.997888 5.946896 18 C 2.538727 6.272120 8.767086 4.106282 5.462062 19 C 8.172815 11.462344 12.324523 7.987251 9.424710 20 C 3.975981 7.545831 9.497778 4.781422 6.237334 21 C 4.689620 8.625897 10.863528 6.114864 7.253189 22 C 6.060883 9.842640 11.677685 6.992902 8.189305 23 C 6.749939 10.109945 11.270537 6.779101 8.243120 24 C 6.283577 9.211810 9.962018 5.607393 7.366763 25 C 4.971306 7.901996 9.003994 4.474452 6.316010 26 C 5.201480 2.364699 3.614793 2.347806 2.873852 27 C 6.351782 3.614407 2.343055 2.637353 3.661254 28 C 7.501576 4.067591 1.342979 4.018587 4.605192 29 C 7.736266 3.611920 2.346467 4.927944 4.935818 30 C 6.827254 2.344305 3.601860 4.779076 4.378173 31 C 5.524991 1.356573 4.054273 3.667786 3.344598 32 H 8.273692 6.195418 6.191511 4.912681 3.114167 33 H 6.218498 2.663400 5.854116 4.666950 2.126312 34 H 4.151438 4.755547 5.716113 0.971718 3.434713 35 H 2.842205 2.356768 6.088519 3.347921 4.015266 36 H 2.443598 7.126290 10.551138 6.055160 6.847020 37 H 4.412118 8.637309 11.384269 6.628021 7.490376 38 H 6.755363 10.698783 12.728295 8.018128 9.043196 39 H 7.106310 9.653343 9.810082 5.776632 7.691270 40 H 4.913027 7.292723 7.986090 3.601779 5.789389 41 H 6.503317 4.498095 2.584464 2.244279 3.924373 42 H 8.760218 4.498577 2.585762 5.967336 5.895665 43 H 7.261379 2.556961 4.498583 5.743247 5.031925 44 H 3.697073 2.321894 6.404425 3.345377 2.051941 45 H 3.620339 3.891043 6.706731 2.572899 2.055811 46 H 4.225964 4.805308 5.413346 2.562037 5.209581 47 H 3.540754 4.577383 6.403779 3.900702 5.932825 48 H 4.648377 3.726324 4.680119 3.265869 5.181773 6 7 8 9 10 6 N 0.000000 7 N 2.259857 0.000000 8 N 4.840759 6.682951 0.000000 9 N 9.796408 12.006587 7.607528 0.000000 10 C 1.318766 1.356105 6.142709 10.849956 0.000000 11 C 2.201875 1.317615 5.759395 11.722514 2.081982 12 C 2.438210 3.586523 3.289220 9.915216 3.465780 13 C 3.204464 4.416948 2.956962 9.967617 4.226254 14 C 4.645900 5.819222 2.464157 10.010057 5.716716 15 C 5.695368 6.888190 3.133796 10.286920 6.729183 16 C 4.965136 6.461498 1.301100 8.866088 6.183271 17 C 6.448412 8.093450 2.300763 7.744635 7.703139 18 C 5.726327 7.611278 1.376272 6.844349 7.031670 19 C 8.870194 11.088921 6.465780 1.159164 9.978398 20 C 6.204331 8.280908 2.455577 5.378274 7.499805 21 C 7.200947 9.237087 3.728525 4.819444 8.454190 22 C 7.945565 10.063074 4.866947 3.500973 9.153751 23 C 7.816433 10.028722 5.071034 2.586550 8.995771 24 C 6.908246 9.156008 4.228951 3.502568 8.104073 25 C 6.045093 8.246449 2.849677 4.821702 7.312723 26 C 3.639815 4.166860 4.413448 11.320232 4.272252 27 C 4.019962 4.535649 5.173131 11.537964 4.481429 28 C 4.987166 4.958770 6.515514 12.863433 5.143215 29 C 5.577447 5.075003 7.181820 13.921074 5.598700 30 C 5.306370 4.737998 6.659961 13.749374 5.426352 31 C 4.388659 4.271758 5.337464 12.510803 4.784135 32 H 2.094080 2.144394 6.871397 10.871586 1.077300 33 H 3.224681 2.146258 6.090899 12.475755 3.139762 34 H 3.477425 5.394034 1.976922 8.150485 4.720770 35 H 5.068332 5.873131 3.315137 10.915861 6.011722 36 H 7.334758 8.951418 3.340195 7.704455 8.568320 37 H 7.587395 9.486596 4.073756 5.620250 8.820834 38 H 8.809058 10.877633 5.824988 3.481195 9.984657 39 H 7.095987 9.354468 4.862757 3.484708 8.225855 40 H 5.515497 7.699996 2.492472 5.633775 6.776491 41 H 3.965601 4.901031 4.926712 10.764326 4.542901 42 H 6.489576 5.761440 8.250385 14.929543 6.366027 43 H 6.061565 5.212566 7.413797 14.637594 6.087272 44 H 3.281492 3.902439 3.765512 10.640149 4.106228 45 H 2.609605 4.194221 2.692501 8.935797 3.808025 46 H 5.622781 7.067323 2.925802 9.531979 6.707901 47 H 6.655166 7.842933 3.442670 10.482243 7.720810 48 H 5.889023 6.796201 4.133691 11.228598 6.767984 11 12 13 14 15 11 C 0.000000 12 C 2.506289 0.000000 13 C 3.434295 1.547722 0.000000 14 C 4.696707 2.529405 1.560599 0.000000 15 C 5.864434 3.896730 2.549645 1.529018 0.000000 16 C 5.366628 2.891647 2.504483 1.499461 2.477724 17 C 7.056109 4.643224 4.773533 3.903991 4.684267 18 C 6.702637 4.262870 4.240919 3.657032 4.327035 19 C 10.731361 8.840215 8.887509 8.883192 9.191804 20 C 7.543033 5.242806 5.253230 4.913404 5.438746 21 C 8.522754 6.303565 6.508311 6.130731 6.727450 22 C 9.478027 7.376876 7.568632 7.321265 7.830861 23 C 9.563641 7.551343 7.590225 7.509499 7.868961 24 C 8.703990 6.694893 6.549824 6.559692 6.806349 25 C 7.658471 5.494753 5.295643 5.201503 5.506131 26 C 3.282501 2.527402 1.516856 2.515986 3.005040 27 C 4.006091 3.633784 2.525185 3.555878 3.570465 28 C 4.587925 4.769645 3.793162 4.696836 4.574686 29 C 4.606996 5.105495 4.333700 5.071857 5.082400 30 C 3.983349 4.384758 3.832054 4.405609 4.702996 31 C 3.269376 3.083173 2.547153 3.132736 3.708048 32 H 3.121871 4.451578 5.122985 6.638067 7.567811 33 H 1.077286 2.825528 3.692094 4.707577 5.891321 34 H 4.685714 2.629703 1.919845 2.489204 3.020471 35 H 4.640170 2.755424 2.157863 1.089808 2.154422 36 H 7.922440 5.584064 5.823492 4.937146 5.689819 37 H 8.692253 6.476286 6.810664 6.305138 7.012921 38 H 10.300635 8.246701 8.533984 8.253643 8.808164 39 H 9.012505 7.143922 6.881599 7.027713 7.140875 40 H 7.121865 4.993840 4.564639 4.567895 4.731666 41 H 4.508255 3.890313 2.720874 3.782201 3.658580 42 H 5.430365 6.152474 5.413023 6.115340 6.038972 43 H 4.444231 5.043228 4.676231 5.093752 5.453965 44 H 2.644521 1.086540 2.182134 2.665203 4.135447 45 H 3.275144 1.087446 2.157115 2.843979 4.210053 46 H 6.175560 4.172316 2.770069 2.157091 1.088246 47 H 6.753507 4.687292 3.499008 2.164342 1.088469 48 H 5.815287 4.236016 2.804279 2.165112 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424628 0.000000 18 C 2.222948 1.367290 0.000000 19 C 7.716460 6.598890 5.685187 0.000000 20 C 3.586345 2.530935 1.466152 4.219112 0.000000 21 C 4.713776 3.016597 2.496452 3.708842 1.398600 22 C 5.964306 4.393498 3.764025 2.446872 2.417013 23 C 6.305842 5.195924 4.257805 1.427387 2.791726 24 C 5.520767 4.937266 3.753168 2.447258 2.417291 25 C 4.140105 3.760043 2.478757 3.710133 1.397983 26 C 3.835196 6.192117 5.725318 10.267103 6.739136 27 C 4.829665 7.190694 6.535570 10.546736 7.370468 28 C 6.072737 8.468898 7.879757 11.890464 8.746553 29 C 6.522127 8.910362 8.509897 12.909750 9.522406 30 C 5.827291 8.131538 7.910413 12.690330 9.049208 31 C 4.498100 6.778564 6.559747 11.433093 7.716175 32 H 7.051886 8.484257 7.715245 10.082971 8.017412 33 H 5.477765 7.191929 7.023046 11.447552 8.015577 34 H 2.482953 4.227664 3.217193 7.095659 3.814023 35 H 2.117242 4.258380 4.326142 9.775426 5.690989 36 H 3.479242 1.076080 2.206752 6.598147 2.933458 37 H 4.824382 2.720953 2.721552 4.571234 2.155252 38 H 6.851569 5.052555 4.635238 2.666326 3.396781 39 H 6.157490 5.874795 4.619334 2.667601 3.396989 40 H 3.755049 4.029910 2.675821 4.581729 2.143733 41 H 4.850930 7.107899 6.276112 9.815294 6.929956 42 H 7.579450 9.970136 9.581997 13.932546 10.591016 43 H 6.471732 8.678987 8.599724 13.561502 9.809323 44 H 3.046401 4.663209 4.600868 9.541101 5.745956 45 H 2.627693 3.925487 3.451657 7.858243 4.312699 46 H 2.745165 4.785410 4.142853 8.473394 5.016158 47 H 2.699757 4.528175 4.396135 9.378752 5.559960 48 H 3.427595 5.714473 5.375949 10.151068 6.475898 21 22 23 24 25 21 C 0.000000 22 C 1.381134 0.000000 23 C 2.404432 1.398484 0.000000 24 C 2.781914 2.420619 1.397248 0.000000 25 C 2.408588 2.782100 2.404560 1.382408 0.000000 26 C 8.015699 9.055871 9.006855 7.896075 6.684741 27 C 8.710209 9.624414 9.380051 8.153477 7.060134 28 C 10.087107 11.006060 10.744124 9.499254 8.426323 29 C 10.820739 11.836619 11.702939 10.517832 9.367496 30 C 10.277209 11.386893 11.413665 10.326634 9.094440 31 C 8.920624 10.049524 10.131364 9.093813 7.833843 32 H 8.930699 9.494343 9.221100 8.336668 7.697478 33 H 8.978420 10.029750 10.220646 9.389580 8.261780 34 H 5.155973 6.033507 5.852008 4.713946 3.531585 35 H 6.800937 8.063155 8.378479 7.512725 6.140770 36 H 2.911754 4.236152 5.266618 5.286243 4.291458 37 H 1.080741 2.126522 3.379044 3.862511 3.392753 38 H 2.140632 1.080187 2.151125 3.398455 3.862264 39 H 3.862181 3.398789 2.150155 1.080280 2.141719 40 H 3.385645 3.861762 3.384610 2.137196 1.079697 41 H 8.292257 9.094585 8.717710 7.434687 6.438942 42 H 11.895492 12.902766 12.743422 11.538898 10.408096 43 H 10.986012 12.145983 12.257848 11.220969 9.958891 44 H 6.703856 7.875605 8.210929 7.454369 6.206494 45 H 5.301545 6.350092 6.570178 5.804634 4.638671 46 H 6.366731 7.341344 7.213002 6.059037 4.839341 47 H 6.752221 7.895846 8.041721 7.077820 5.777392 48 H 7.782707 8.869778 8.853086 7.735366 6.465788 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398489 1.382489 0.000000 29 C 2.816871 2.424943 1.382245 0.000000 30 C 2.437538 2.783535 2.377083 1.387891 0.000000 31 C 1.389851 2.373256 2.711317 2.385623 1.380282 32 H 5.156937 5.156719 5.741550 6.295372 6.289932 33 H 3.372065 4.274859 4.701318 4.417095 3.536980 34 H 3.182241 3.590959 4.972730 5.854631 5.615350 35 H 2.707940 3.937374 4.875452 4.947019 4.035597 36 H 7.235073 8.259297 9.530673 9.936890 9.109585 37 H 8.321519 9.153181 10.512194 11.130704 10.464689 38 H 10.034582 10.649986 12.032454 12.830762 12.332795 39 H 8.116134 8.191484 9.489329 10.602329 10.551080 40 H 5.859954 6.115115 7.463156 8.459631 8.282871 41 H 2.141306 1.078114 2.142010 3.396439 3.861555 42 H 3.896236 3.395901 2.140038 1.079617 2.158552 43 H 3.400610 3.862817 3.371508 2.159355 1.079861 44 H 2.894409 4.192061 5.170375 5.230879 4.258362 45 H 3.444215 4.433397 5.669387 6.125100 5.452352 46 H 3.360339 3.614313 4.719619 5.486956 5.325059 47 H 3.996817 4.613460 5.525010 5.913970 5.448468 48 H 2.664168 3.040156 3.797101 4.216072 3.950891 31 32 33 34 35 31 C 0.000000 32 H 5.744269 0.000000 33 H 2.917046 4.151687 0.000000 34 H 4.416973 5.363517 5.229034 0.000000 35 H 2.800978 7.010943 4.403268 3.497043 0.000000 36 H 7.760016 9.329881 8.029242 5.263544 5.198522 37 H 9.090215 9.369823 9.045953 5.701043 6.825426 38 H 10.981012 10.307803 10.831902 7.062078 8.935469 39 H 9.390623 8.351799 9.765184 4.975282 8.040555 40 H 7.079028 7.175954 7.736773 2.709891 5.586495 41 H 3.358048 5.072383 4.971828 3.152422 4.414338 42 H 3.376658 6.981967 5.190539 6.903721 5.944648 43 H 2.129094 6.971054 3.771626 6.532961 4.526682 44 H 2.967608 5.151738 2.549541 3.531498 2.453494 45 H 4.131513 4.674141 3.711547 2.388755 3.254006 46 H 4.353102 7.436922 6.379725 2.562752 3.053904 47 H 4.501021 8.583170 6.690052 3.850300 2.510492 48 H 3.199996 7.605367 5.764106 3.660329 2.478498 36 37 38 39 40 36 H 0.000000 37 H 2.269001 0.000000 38 H 4.689146 2.450799 0.000000 39 H 6.300715 4.942753 4.289704 0.000000 40 H 4.764329 4.284675 4.941939 2.467374 0.000000 41 H 8.181141 8.846438 10.143940 7.368536 5.442168 42 H 10.992045 12.208858 13.901645 11.584807 9.481183 43 H 9.604074 11.088566 13.058026 11.499370 9.193620 44 H 5.524057 6.708620 8.680312 7.996114 5.790473 45 H 4.823040 5.486500 7.197561 6.331615 4.286325 46 H 5.802910 6.808061 8.362998 6.282582 3.963735 47 H 5.431187 6.943470 8.822147 7.489631 5.120684 48 H 6.718984 8.075245 9.859600 7.988368 5.621436 41 42 43 44 45 41 H 0.000000 42 H 4.276401 0.000000 43 H 4.940910 2.518386 0.000000 44 H 4.651247 6.240350 4.710692 0.000000 45 H 4.476723 7.181997 6.118781 1.767824 0.000000 46 H 3.376214 6.438982 6.188409 4.650459 4.327047 47 H 4.724631 6.817787 6.074779 4.769796 4.903849 48 H 3.318543 5.105584 4.706535 4.427667 4.774355 46 47 48 46 H 0.000000 47 H 1.769969 0.000000 48 H 1.768347 1.767341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390834 0.0703779 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2480645757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2082239498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000013 -0.000182 0.000176 Rot= 1.000000 0.000006 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3410 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508877 A.U. after 6 cycles NFock= 6 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 0.000005410 0.000009116 0.000004218 2 9 -0.000000384 0.000001792 0.000003220 3 9 -0.000011149 0.000003613 0.000006736 4 8 -0.000001891 0.000003434 -0.000000076 5 7 0.000003315 -0.000027892 -0.000001778 6 7 -0.000000006 0.000002592 0.000002860 7 7 -0.000005555 -0.000013465 -0.000001944 8 7 0.000007683 0.000001810 0.000001212 9 7 -0.000000252 -0.000006652 -0.000002677 10 6 0.000005876 0.000004338 -0.000000671 11 6 0.000007219 0.000013310 0.000000037 12 6 0.000007283 0.000016569 0.000001658 13 6 0.000005731 -0.000018559 0.000007914 14 6 0.000006615 0.000014405 0.000004860 15 6 -0.000010161 -0.000003581 -0.000005941 16 6 -0.000017599 -0.000005760 0.000000289 17 6 -0.000001305 -0.000006403 0.000003079 18 6 -0.000003271 0.000007235 -0.000001744 19 6 -0.000010606 -0.000000575 -0.000002682 20 6 -0.000003228 0.000001426 -0.000002608 21 6 -0.000000056 -0.000001878 0.000007290 22 6 -0.000011148 0.000003118 -0.000000265 23 6 0.000007675 -0.000007835 -0.000001561 24 6 -0.000005685 -0.000000914 -0.000006597 25 6 0.000004176 -0.000004715 -0.000003324 26 6 -0.000000313 0.000008038 -0.000001671 27 6 -0.000002075 -0.000001903 0.000002197 28 6 0.000014290 -0.000005224 -0.000018874 29 6 -0.000001720 0.000001909 0.000005794 30 6 -0.000000108 0.000003351 0.000003677 31 6 0.000004057 0.000002016 -0.000005970 32 1 0.000004143 -0.000006326 0.000000817 33 1 0.000005918 0.000004305 0.000002276 34 1 -0.000000990 0.000000053 -0.000000063 35 1 0.000001072 0.000003864 -0.000000943 36 1 -0.000002038 0.000002076 0.000000851 37 1 -0.000000055 -0.000000295 0.000000318 38 1 -0.000001980 -0.000001801 0.000000153 39 1 -0.000001683 -0.000004304 -0.000003393 40 1 -0.000001208 -0.000002825 -0.000000673 41 1 -0.000002544 -0.000000048 0.000001711 42 1 0.000001635 0.000001319 -0.000000545 43 1 0.000002069 0.000003090 0.000001418 44 1 0.000004240 -0.000001222 0.000000810 45 1 0.000000546 -0.000000929 -0.000000071 46 1 0.000000106 0.000003058 0.000000808 47 1 0.000000695 0.000005183 0.000001249 48 1 -0.000002742 0.000002085 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027892 RMS 0.000005944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013135 RMS 0.000002689 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= -1.46D-08 DEPred=-1.73D-08 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.87D-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 --- 0.00184 0.00248 0.00377 0.00528 0.00800 Eigenvalues --- 0.01091 0.01197 0.01353 0.01678 0.01764 Eigenvalues --- 0.01842 0.01884 0.01917 0.02113 0.02122 Eigenvalues --- 0.02182 0.02191 0.02209 0.02226 0.02227 Eigenvalues --- 0.02238 0.02244 0.02256 0.02262 0.02266 Eigenvalues --- 0.02281 0.02298 0.02310 0.02315 0.02321 Eigenvalues --- 0.02399 0.02484 0.02532 0.02639 0.03770 Eigenvalues --- 0.04514 0.04575 0.05031 0.05280 0.05496 Eigenvalues --- 0.05606 0.05700 0.05919 0.06008 0.06835 Eigenvalues --- 0.07348 0.08098 0.08555 0.09626 0.12767 Eigenvalues --- 0.15425 0.15719 0.15881 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16020 0.16060 0.16122 0.16250 0.16938 Eigenvalues --- 0.19054 0.19560 0.20941 0.22039 0.22417 Eigenvalues --- 0.22717 0.22979 0.23503 0.23581 0.23792 Eigenvalues --- 0.24398 0.24446 0.24638 0.24967 0.24994 Eigenvalues --- 0.25030 0.25282 0.25761 0.26261 0.26422 Eigenvalues --- 0.29415 0.29915 0.30725 0.30949 0.31331 Eigenvalues --- 0.33291 0.34175 0.34828 0.34992 0.35026 Eigenvalues --- 0.35079 0.35214 0.35313 0.35837 0.35950 Eigenvalues --- 0.35966 0.35995 0.36010 0.36041 0.36143 Eigenvalues --- 0.36359 0.36408 0.36498 0.36869 0.37735 Eigenvalues --- 0.39103 0.40139 0.41365 0.42166 0.42919 Eigenvalues --- 0.43563 0.44496 0.46097 0.46256 0.46752 Eigenvalues --- 0.47227 0.47356 0.47638 0.47859 0.48298 Eigenvalues --- 0.48856 0.49594 0.50165 0.51895 0.52833 Eigenvalues --- 0.53193 0.53563 0.54577 0.56635 0.60224 Eigenvalues --- 0.64589 0.66892 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.51894432D-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: 1.35280 -0.32643 -0.05423 0.02786 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020316 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 3.27312 -0.00000 -0.00000 -0.00000 -0.00000 3.27312 R2 3.23602 0.00000 0.00000 0.00000 0.00000 3.23602 R3 2.56355 0.00000 0.00000 0.00001 0.00001 2.56356 R4 2.53786 -0.00001 -0.00000 -0.00002 -0.00002 2.53784 R5 2.65306 -0.00000 0.00001 -0.00001 -0.00000 2.65306 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54827 -0.00000 0.00000 -0.00000 -0.00000 2.54827 R8 2.53855 0.00001 0.00000 0.00001 0.00002 2.53857 R9 2.72392 -0.00001 -0.00001 -0.00002 -0.00003 2.72389 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56267 -0.00000 -0.00001 -0.00000 -0.00001 2.56266 R12 2.48993 -0.00001 -0.00000 -0.00002 -0.00002 2.48991 R13 2.45872 0.00000 -0.00000 0.00000 0.00000 2.45872 R14 2.60078 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92477 0.00000 -0.00000 0.00000 -0.00000 2.92477 R19 2.05326 -0.00000 0.00000 -0.00000 -0.00000 2.05326 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94911 -0.00000 -0.00002 -0.00001 -0.00003 2.94908 R22 2.86644 0.00001 0.00001 0.00002 0.00003 2.86647 R23 2.88943 0.00001 0.00001 0.00001 0.00003 2.88945 R24 2.83357 0.00000 0.00001 0.00001 0.00002 2.83359 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00001 2.05649 R27 2.05691 -0.00000 -0.00000 -0.00001 -0.00001 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 0.00000 2.03350 R31 2.77063 -0.00000 0.00000 -0.00001 -0.00001 2.77062 R32 2.69737 -0.00001 -0.00000 -0.00001 -0.00001 2.69736 R33 2.64297 0.00000 0.00000 0.00001 0.00001 2.64298 R34 2.64180 0.00001 0.00000 0.00001 0.00001 2.64181 R35 2.60997 -0.00001 -0.00000 -0.00001 -0.00001 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64275 0.00001 0.00000 0.00001 0.00001 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00001 0.00001 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00001 -0.00001 2.61236 R41 2.04143 0.00000 0.00000 0.00000 0.00001 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61253 0.00001 0.00001 0.00001 0.00002 2.61254 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61206 0.00000 -0.00000 0.00000 -0.00000 2.61206 R48 2.62273 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60836 -0.00000 -0.00000 -0.00001 -0.00001 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00001 0.00001 1.56176 A2 1.85709 -0.00000 -0.00002 0.00000 -0.00002 1.85708 A3 1.91579 -0.00000 -0.00001 0.00000 -0.00000 1.91579 A4 2.12586 0.00001 0.00001 0.00001 0.00002 2.12588 A5 2.23891 -0.00000 0.00000 -0.00001 -0.00001 2.23890 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78496 0.00000 0.00001 0.00001 0.00001 1.78498 A8 1.95866 -0.00000 0.00001 -0.00001 -0.00000 1.95866 A9 2.01244 -0.00000 -0.00001 0.00000 -0.00001 2.01243 A10 2.12091 -0.00000 -0.00000 -0.00001 -0.00001 2.12090 A11 2.14981 0.00000 0.00001 0.00001 0.00002 2.14983 A12 1.92757 -0.00000 -0.00000 -0.00001 -0.00001 1.92756 A13 2.13842 0.00000 0.00002 0.00002 0.00003 2.13845 A14 2.21713 -0.00000 -0.00002 -0.00001 -0.00003 2.21710 A15 1.97232 -0.00001 0.00000 -0.00002 -0.00002 1.97230 A16 1.87966 0.00000 0.00001 0.00001 0.00001 1.87967 A17 1.88406 0.00000 -0.00001 0.00002 0.00002 1.88407 A18 1.93108 -0.00000 0.00000 -0.00001 -0.00001 1.93107 A19 1.89590 0.00000 -0.00002 0.00000 -0.00001 1.89588 A20 1.89916 -0.00000 0.00001 -0.00000 0.00001 1.89917 A21 1.91515 -0.00000 -0.00001 0.00000 -0.00001 1.91513 A22 1.92783 0.00000 0.00001 0.00004 0.00005 1.92787 A23 1.86628 0.00000 -0.00001 0.00002 0.00001 1.86629 A24 1.90115 0.00000 -0.00000 -0.00001 -0.00001 1.90114 A25 1.93932 -0.00000 0.00001 -0.00003 -0.00001 1.93931 A26 1.91416 -0.00000 0.00000 -0.00002 -0.00002 1.91414 A27 1.94115 -0.00000 0.00000 -0.00001 -0.00001 1.94114 A28 1.91711 0.00000 0.00002 0.00003 0.00005 1.91716 A29 1.87943 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91628 -0.00000 -0.00002 -0.00001 -0.00003 1.91624 A31 1.91225 0.00000 -0.00000 -0.00001 -0.00001 1.91224 A32 1.89679 -0.00000 0.00000 0.00001 0.00001 1.89679 A33 1.91752 -0.00000 -0.00002 -0.00003 -0.00004 1.91747 A34 1.92731 -0.00000 0.00001 0.00000 0.00001 1.92732 A35 1.92834 0.00000 0.00001 0.00001 0.00002 1.92836 A36 1.89905 0.00000 0.00000 0.00001 0.00001 1.89905 A37 1.89643 0.00000 -0.00001 0.00000 -0.00000 1.89643 A38 1.89456 0.00000 0.00000 0.00001 0.00001 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14912 0.00001 0.00000 0.00002 0.00003 2.14914 A41 2.14850 -0.00001 -0.00000 -0.00002 -0.00002 2.14847 A42 1.92934 -0.00000 0.00000 -0.00001 -0.00001 1.92933 A43 2.10637 0.00000 -0.00001 0.00001 -0.00000 2.10637 A44 2.24731 0.00000 0.00000 0.00001 0.00001 2.24733 A45 1.98943 0.00000 -0.00001 0.00002 0.00001 1.98944 A46 2.08535 -0.00000 -0.00000 -0.00001 -0.00001 2.08534 A47 2.20837 -0.00000 0.00001 -0.00001 -0.00000 2.20837 A48 2.11594 -0.00000 -0.00000 -0.00001 -0.00001 2.11593 A49 2.09176 -0.00000 0.00001 -0.00000 0.00000 2.09176 A50 2.07549 0.00000 -0.00001 0.00001 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00001 0.00000 -0.00000 2.07666 A54 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A55 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A56 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00001 -0.00001 2.10798 A64 2.08147 0.00000 0.00001 0.00001 0.00002 2.08149 A65 2.09371 -0.00000 -0.00001 -0.00000 -0.00001 2.09370 A66 2.10289 0.00000 -0.00001 0.00000 -0.00001 2.10288 A67 2.13521 -0.00000 0.00001 -0.00000 0.00001 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08948 0.00000 0.00000 0.00001 0.00001 2.08949 A70 2.08993 -0.00000 -0.00001 -0.00002 -0.00002 2.08991 A71 2.10376 0.00000 0.00001 0.00001 0.00002 2.10378 A72 2.06920 0.00000 0.00000 0.00001 0.00001 2.06921 A73 2.07441 0.00000 -0.00000 0.00001 0.00001 2.07442 A74 2.13957 -0.00000 -0.00000 -0.00001 -0.00001 2.13956 A75 2.06315 0.00000 0.00000 0.00001 0.00001 2.06317 A76 2.09877 -0.00000 -0.00000 -0.00001 -0.00001 2.09876 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07763 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08329 0.00000 -0.00000 0.00000 0.00000 2.08329 A81 2.07442 -0.00000 0.00000 -0.00001 -0.00001 2.07441 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05713 A83 2.15144 0.00000 -0.00000 0.00000 0.00000 2.15145 A84 3.14071 0.00000 -0.00000 0.00001 0.00000 3.14072 A85 3.14218 -0.00000 -0.00001 0.00000 -0.00001 3.14217 D1 0.00034 -0.00000 0.00007 -0.00018 -0.00011 0.00022 D2 3.13368 -0.00000 -0.00001 -0.00006 -0.00007 3.13361 D3 0.00535 0.00000 -0.00007 0.00019 0.00012 0.00547 D4 -3.11889 0.00000 -0.00005 0.00008 0.00003 -3.11886 D5 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D6 -0.87088 -0.00000 0.00001 -0.00001 -0.00001 -0.87089 D7 -2.95278 -0.00000 0.00000 -0.00002 -0.00002 -2.95280 D8 0.00643 -0.00000 0.00003 -0.00007 -0.00004 0.00640 D9 3.07641 -0.00000 0.00003 -0.00000 0.00003 3.07644 D10 -0.00836 0.00000 -0.00005 0.00011 0.00006 -0.00830 D11 -3.13829 0.00000 0.00005 0.00005 0.00010 -3.13819 D12 -3.07240 0.00000 -0.00005 0.00003 -0.00002 -3.07242 D13 0.08085 -0.00000 0.00005 -0.00003 0.00002 0.08087 D14 -1.36250 -0.00000 -0.00005 -0.00008 -0.00013 -1.36262 D15 2.78242 0.00000 -0.00006 -0.00005 -0.00012 2.78231 D16 0.73455 -0.00000 -0.00007 -0.00007 -0.00014 0.73440 D17 1.69321 0.00000 -0.00005 0.00001 -0.00004 1.69317 D18 -0.44506 0.00000 -0.00006 0.00003 -0.00003 -0.44509 D19 -2.49294 0.00000 -0.00007 0.00002 -0.00006 -2.49299 D20 -0.00268 0.00000 -0.00001 0.00001 0.00001 -0.00268 D21 3.13071 0.00000 -0.00001 0.00002 0.00002 3.13072 D22 -0.00209 0.00000 -0.00002 0.00005 0.00003 -0.00206 D23 -3.13533 0.00000 -0.00002 0.00004 0.00002 -3.13531 D24 0.00615 -0.00000 0.00004 -0.00009 -0.00005 0.00610 D25 3.13542 -0.00000 -0.00007 -0.00003 -0.00009 3.13533 D26 -0.00595 0.00000 -0.00005 0.00013 0.00008 -0.00587 D27 -3.13929 0.00000 0.00003 0.00000 0.00003 -3.13926 D28 0.01031 0.00000 -0.00001 0.00002 0.00001 0.01032 D29 -3.13963 -0.00000 0.00002 -0.00003 -0.00001 -3.13965 D30 1.24180 0.00000 -0.00009 0.00010 0.00002 1.24182 D31 -2.92900 0.00000 -0.00009 0.00015 0.00006 -2.92894 D32 -0.81843 0.00000 -0.00008 0.00010 0.00002 -0.81841 D33 -2.93209 -0.00000 -0.00007 0.00009 0.00002 -2.93207 D34 -0.81970 0.00000 -0.00008 0.00014 0.00006 -0.81964 D35 1.29086 -0.00000 -0.00006 0.00009 0.00003 1.29089 D36 -0.84846 -0.00000 -0.00007 0.00009 0.00002 -0.84844 D37 1.26393 0.00000 -0.00007 0.00013 0.00006 1.26399 D38 -2.90869 -0.00000 -0.00006 0.00008 0.00002 -2.90867 D39 -0.97580 -0.00000 -0.00002 -0.00004 -0.00006 -0.97586 D40 1.14926 -0.00000 -0.00003 -0.00004 -0.00007 1.14919 D41 -3.07113 0.00000 -0.00002 -0.00002 -0.00004 -3.07117 D42 -3.08040 -0.00000 -0.00000 -0.00006 -0.00007 -3.08047 D43 -0.95535 -0.00000 -0.00002 -0.00006 -0.00008 -0.95542 D44 1.10745 -0.00000 -0.00000 -0.00004 -0.00005 1.10741 D45 1.07687 0.00000 -0.00002 -0.00001 -0.00003 1.07683 D46 -3.08126 0.00000 -0.00003 -0.00001 -0.00005 -3.08131 D47 -1.01846 0.00000 -0.00002 0.00001 -0.00001 -1.01848 D48 0.08107 0.00000 0.00004 0.00000 0.00004 0.08111 D49 -3.06632 0.00000 0.00003 -0.00003 -0.00000 -3.06632 D50 2.17065 0.00000 0.00002 -0.00000 0.00002 2.17067 D51 -0.97674 -0.00000 0.00001 -0.00004 -0.00002 -0.97676 D52 -2.00964 -0.00000 0.00003 -0.00004 -0.00001 -2.00965 D53 1.12616 -0.00000 0.00002 -0.00007 -0.00005 1.12611 D54 1.01930 0.00000 -0.00010 -0.00017 -0.00027 1.01903 D55 3.11410 0.00000 -0.00011 -0.00017 -0.00028 3.11382 D56 -1.07290 0.00000 -0.00009 -0.00016 -0.00025 -1.07315 D57 -1.10624 -0.00000 -0.00011 -0.00019 -0.00030 -1.10655 D58 0.98856 -0.00000 -0.00012 -0.00020 -0.00032 0.98824 D59 3.08474 -0.00000 -0.00010 -0.00018 -0.00028 3.08446 D60 3.09507 -0.00000 -0.00010 -0.00018 -0.00028 3.09479 D61 -1.09331 -0.00000 -0.00010 -0.00019 -0.00030 -1.09361 D62 1.00287 -0.00000 -0.00009 -0.00018 -0.00026 1.00261 D63 2.29783 0.00000 0.00018 0.00003 0.00021 2.29804 D64 -0.85278 0.00000 0.00009 0.00017 0.00026 -0.85252 D65 -1.84551 -0.00000 0.00018 0.00003 0.00021 -1.84530 D66 1.28706 0.00000 0.00009 0.00017 0.00026 1.28733 D67 0.24581 -0.00000 0.00016 0.00002 0.00018 0.24599 D68 -2.90480 0.00000 0.00008 0.00015 0.00023 -2.90457 D69 -0.00987 -0.00000 0.00006 -0.00016 -0.00010 -0.00997 D70 3.14077 -0.00000 0.00003 -0.00010 -0.00007 3.14070 D71 3.11258 -0.00000 0.00004 -0.00004 0.00000 3.11258 D72 -0.01997 0.00000 0.00001 0.00002 0.00003 -0.01994 D73 2.93912 0.00000 0.00016 -0.00010 0.00005 2.93917 D74 -0.20183 0.00000 0.00015 -0.00011 0.00005 -0.20179 D75 -0.21197 -0.00000 0.00018 -0.00016 0.00002 -0.21195 D76 2.93027 -0.00000 0.00018 -0.00017 0.00002 2.93028 D77 3.13604 -0.00000 0.00001 -0.00001 0.00000 3.13604 D78 -0.02037 0.00000 0.00002 -0.00001 0.00001 -0.02036 D79 -0.00619 0.00000 0.00001 -0.00001 0.00000 -0.00618 D80 3.12059 0.00000 0.00002 -0.00001 0.00001 3.12060 D81 -3.13887 -0.00000 -0.00001 0.00001 -0.00000 -3.13887 D82 -0.00421 -0.00000 -0.00001 0.00000 -0.00001 -0.00421 D83 0.00335 -0.00000 -0.00001 0.00001 -0.00000 0.00335 D84 3.13801 -0.00000 -0.00001 -0.00000 -0.00001 3.13800 D85 0.00480 0.00000 -0.00001 0.00000 -0.00000 0.00479 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12216 -0.00000 -0.00001 0.00001 -0.00001 -3.12216 D88 0.01180 -0.00000 -0.00001 0.00001 -0.00000 0.01180 D89 3.13873 0.00000 0.00000 -0.00000 0.00000 3.13873 D90 -0.00052 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 -0.00000 0.00000 -0.00000 0.00473 D92 -3.13452 -0.00000 -0.00001 0.00000 -0.00001 -3.13453 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D94 0.00254 -0.00000 -0.00000 -0.00000 -0.00001 0.00253 D95 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D96 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D97 0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D98 -3.13379 0.00000 0.00000 0.00000 0.00001 -3.13379 D99 3.13994 0.00000 0.00001 -0.00000 0.00001 3.13995 D100 0.00533 0.00000 0.00001 0.00001 0.00001 0.00534 D101 3.13379 -0.00000 -0.00001 -0.00001 -0.00002 3.13377 D102 -0.01124 -0.00000 -0.00001 -0.00002 -0.00004 -0.01128 D103 -0.00230 0.00000 -0.00000 0.00002 0.00002 -0.00228 D104 3.13586 0.00000 -0.00001 0.00001 -0.00000 3.13586 D105 0.02944 -0.00000 0.00002 -0.00002 -0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11776 -0.00000 0.00001 -0.00005 -0.00004 -3.11781 D108 0.00192 -0.00000 -0.00001 -0.00003 -0.00004 0.00188 D109 -3.14117 -0.00000 0.00001 -0.00000 0.00000 -3.14117 D110 -0.00101 0.00000 0.00001 0.00001 0.00001 -0.00100 D111 0.00389 0.00000 0.00001 0.00001 0.00002 0.00391 D112 -3.13914 0.00000 0.00001 0.00002 0.00003 -3.13911 D113 -3.13831 -0.00000 -0.00000 -0.00001 -0.00001 -3.13832 D114 -0.00214 0.00000 -0.00001 0.00000 -0.00000 -0.00215 D115 0.00473 -0.00000 -0.00000 -0.00002 -0.00003 0.00470 D116 3.14089 -0.00000 -0.00001 -0.00001 -0.00002 3.14088 D117 -0.00500 0.00000 -0.00000 0.00001 0.00001 -0.00499 D118 3.13308 0.00000 -0.00000 0.00002 0.00002 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D121 3.12168 0.00000 -0.00001 0.00004 0.00003 3.12171 D122 0.00179 0.00000 0.00001 0.00002 0.00002 0.00181 D123 -0.01648 0.00000 -0.00001 0.00002 0.00002 -0.01646 D124 -3.13637 0.00000 0.00001 0.00001 0.00001 -3.13636 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001110 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-6.416679D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901321 8.099980 6.702116 2 9 0 -1.709417 11.024722 3.033186 3 9 0 2.316012 9.186859 -0.080038 4 8 0 1.179731 8.318068 4.482373 5 7 0 1.080731 11.283571 4.984238 6 7 0 2.361035 11.070191 5.349889 7 7 0 2.169966 13.016080 4.216782 8 7 0 -0.477973 7.325355 6.511289 9 7 0 3.571129 4.011321 12.033623 10 6 0 2.970109 12.136148 4.868316 11 6 0 0.988278 12.440359 4.307557 12 6 0 0.046257 10.312446 5.238145 13 6 0 0.063973 9.133621 4.235399 14 6 0 -1.255445 8.315231 4.392866 15 6 0 -1.255304 7.084996 3.484869 16 6 0 -1.424480 7.891936 5.821381 17 6 0 -2.169763 7.374274 8.069811 18 6 0 -0.875844 7.028345 7.794879 19 6 0 2.817536 4.523243 11.316899 20 6 0 0.070062 6.387014 8.713328 21 6 0 -0.203034 6.285271 10.081232 22 6 0 0.691473 5.673484 10.937437 23 6 0 1.888505 5.153251 10.435190 24 6 0 2.174814 5.253354 9.071256 25 6 0 1.270605 5.864850 8.223011 26 6 0 0.188423 9.632104 2.808190 27 6 0 1.219062 9.180678 1.990369 28 6 0 1.312034 9.638424 0.689167 29 6 0 0.412517 10.539362 0.150858 30 6 0 -0.617503 11.000308 0.958843 31 6 0 -0.707470 10.540680 2.257232 32 1 0 4.028832 12.286824 4.998610 33 1 0 0.053983 12.812281 3.921153 34 1 0 1.008398 7.866667 5.325651 35 1 0 -2.084565 8.968592 4.122010 36 1 0 -2.727010 7.230237 8.979031 37 1 0 -1.115846 6.698973 10.485740 38 1 0 0.474447 5.601189 11.993127 39 1 0 3.099763 4.850910 8.684580 40 1 0 1.485567 5.937390 7.167419 41 1 0 1.940657 8.479258 2.377199 42 1 0 0.521349 10.872286 -0.870363 43 1 0 -1.345940 11.710567 0.596887 44 1 0 -0.908394 10.830160 5.203867 45 1 0 0.195548 9.918066 6.240501 46 1 0 -0.401573 6.452280 3.719603 47 1 0 -2.168126 6.509008 3.625394 48 1 0 -1.191148 7.382798 2.439852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841053 0.000000 3 F 8.625513 5.410544 0.000000 4 O 4.650786 4.215839 4.781373 0.000000 5 N 5.379879 3.414460 5.618632 3.009299 0.000000 6 N 6.192178 4.683776 5.747441 3.118052 1.348484 7 N 7.487515 4.518409 5.757337 4.808578 2.185637 8 N 2.551289 5.224842 7.397103 2.801778 4.519836 9 N 9.329239 12.572980 13.232623 9.015998 10.429839 10 C 7.357117 5.147906 5.797617 4.234636 2.076072 11 C 6.300935 3.302364 5.621311 4.130435 1.343355 12 C 3.965656 2.907160 5.890824 2.415263 1.441420 13 C 3.993254 2.857708 4.868009 1.403937 2.493360 14 C 2.843919 3.065316 5.789811 2.436822 3.823412 15 C 3.753697 3.991451 5.466323 2.906008 5.033210 16 C 1.732061 4.203519 7.105973 2.959129 4.298846 17 C 1.712430 6.237410 9.477747 4.997956 5.947191 18 C 2.538718 6.272128 8.767066 4.106272 5.462128 19 C 8.172796 11.462218 12.324407 7.987105 9.424496 20 C 3.975971 7.545787 9.497721 4.781350 6.237294 21 C 4.689600 8.625923 10.863527 6.114861 7.253303 22 C 6.060858 9.842623 11.677658 6.992859 8.189334 23 C 6.749925 10.109841 11.270439 6.778972 8.242949 24 C 6.283569 9.211635 9.961856 5.607183 7.366427 25 C 4.971307 7.901841 9.003846 4.474249 6.315714 26 C 5.201594 2.364700 3.614795 2.347823 2.873803 27 C 6.351852 3.614409 2.343059 2.637372 3.661222 28 C 7.501648 4.067606 1.342966 4.018614 4.605177 29 C 7.736348 3.611923 2.346460 4.927960 4.935780 30 C 6.827365 2.344306 3.601858 4.779093 4.378133 31 C 5.525124 1.356577 4.054270 3.667805 3.344565 32 H 8.273972 6.195426 6.191624 4.912729 3.114165 33 H 6.218791 2.663350 5.854058 4.666929 2.126339 34 H 4.151505 4.755547 5.716138 0.971718 3.434680 35 H 2.842275 2.356681 6.088508 3.347936 4.015180 36 H 2.443600 7.126478 10.551169 6.055240 6.847392 37 H 4.412091 8.637418 11.384326 6.628088 7.490661 38 H 6.755336 10.698809 12.728304 8.018122 9.043316 39 H 7.106309 9.653104 9.809855 5.776352 7.690784 40 H 4.913052 7.292514 7.985883 3.601476 5.788940 41 H 6.503346 4.498082 2.584493 2.244271 3.924322 42 H 8.760296 4.498583 2.585748 5.967351 5.895627 43 H 7.261499 2.556961 4.498580 5.743263 5.031889 44 H 3.697350 2.321927 6.404443 3.345359 2.051935 45 H 3.620652 3.891073 6.706731 2.572862 2.055809 46 H 4.225995 4.805086 5.412990 2.561934 5.209406 47 H 3.540477 4.577422 6.403796 3.900675 5.932789 48 H 4.648219 3.726159 4.680240 3.266143 5.181831 6 7 8 9 10 6 N 0.000000 7 N 2.259850 0.000000 8 N 4.840724 6.682866 0.000000 9 N 9.796136 12.006330 7.607511 0.000000 10 C 1.318768 1.356100 6.142667 10.849685 0.000000 11 C 2.201880 1.317604 5.759304 11.722282 2.081982 12 C 2.438209 3.586498 3.289137 9.915009 3.465772 13 C 3.204510 4.416904 2.956891 9.967467 4.226273 14 C 4.645925 5.819143 2.464149 10.010026 5.716709 15 C 5.695436 6.888101 3.133885 10.287037 6.729204 16 C 4.965253 6.461550 1.301100 8.866072 6.183371 17 C 6.448714 8.093767 2.300769 7.744617 7.703461 18 C 5.726420 7.611354 1.376271 6.844337 7.031769 19 C 8.869957 11.088702 6.465764 1.159163 9.978168 20 C 6.204307 8.280885 2.455566 5.378266 7.499796 21 C 7.201078 9.237245 3.728520 4.819438 8.454354 22 C 7.945602 10.063145 4.866937 3.500975 9.153822 23 C 7.816250 10.028555 5.071022 2.586545 8.995600 24 C 6.907883 9.155647 4.228935 3.502565 8.103706 25 C 6.044787 8.246140 2.849665 4.821696 7.312419 26 C 3.639858 4.166765 4.413402 11.320093 4.272251 27 C 4.020042 4.535575 5.173090 11.537826 4.481467 28 C 4.987253 4.958697 6.515482 12.863300 5.143260 29 C 5.577492 5.074888 7.181774 13.920928 5.598697 30 C 5.306398 4.737878 6.659910 13.749230 5.426332 31 C 4.388694 4.271660 5.337414 12.510666 4.784127 32 H 2.094073 2.144401 6.871365 10.871286 1.077299 33 H 3.224694 2.146233 6.090824 12.475552 3.139756 34 H 3.477467 5.394005 1.976880 8.150348 4.720798 35 H 5.068310 5.873004 3.315120 10.915816 6.011665 36 H 7.335129 8.951837 3.340205 7.704447 8.568729 37 H 7.587701 9.486951 4.073757 5.620244 8.821188 38 H 8.809189 10.877819 5.824981 3.481201 9.984837 39 H 7.095445 9.353917 4.862743 3.484707 8.225289 40 H 5.515026 7.699515 2.492477 5.633760 6.776012 41 H 3.965670 4.900959 4.926658 10.764174 4.542937 42 H 6.489618 5.761322 8.250342 14.929395 6.366020 43 H 6.061581 5.212446 7.413744 14.637448 6.087241 44 H 3.281479 3.902420 3.765405 10.639938 4.106213 45 H 2.609582 4.194217 2.692416 8.935572 3.808014 46 H 5.622717 7.067070 2.926022 9.532239 6.707767 47 H 6.655192 7.842880 3.442590 10.482166 7.720817 48 H 5.889244 6.796208 4.133826 11.228828 6.768149 11 12 13 14 15 11 C 0.000000 12 C 2.506275 0.000000 13 C 3.434248 1.547721 0.000000 14 C 4.696621 2.529385 1.560584 0.000000 15 C 5.864332 3.896726 2.549638 1.529032 0.000000 16 C 5.366676 2.891729 2.504519 1.499469 2.477713 17 C 7.056415 4.643482 4.773635 3.904011 4.684188 18 C 6.702705 4.262918 4.240912 3.657029 4.327053 19 C 10.731159 8.840028 8.887369 8.883163 9.191915 20 C 7.543005 5.242754 5.253164 4.913388 5.438801 21 C 8.522890 6.303631 6.508314 6.130727 6.727469 22 C 9.478080 7.376869 7.568594 7.321252 7.830906 23 C 9.563485 7.551188 7.590104 7.509476 7.869063 24 C 8.703662 6.694617 6.549628 6.559657 6.806492 25 C 7.658185 5.494502 5.295457 5.201471 5.506266 26 C 3.282402 2.527401 1.516872 2.515970 3.004997 27 C 4.006013 3.633789 2.525194 3.555864 3.570420 28 C 4.587854 4.769665 3.793184 4.696826 4.574622 29 C 4.606890 5.105500 4.333712 5.071832 5.082312 30 C 3.983236 4.384765 3.832069 4.405578 4.702900 31 C 3.269278 3.083187 2.547172 3.132704 3.707960 32 H 3.121874 4.451567 5.123016 6.638076 7.567862 33 H 1.077285 2.825545 3.692071 4.707501 5.891211 34 H 4.685677 2.629677 1.919833 2.489233 3.020569 35 H 4.640039 2.755378 2.157848 1.089809 2.154427 36 H 7.922840 5.584375 5.823616 4.937168 5.689712 37 H 8.692570 6.476489 6.810744 6.305148 7.012892 38 H 10.300789 8.246761 8.533985 8.253637 8.808188 39 H 9.012016 7.143541 6.881340 7.027671 7.141061 40 H 7.121426 4.993478 4.564379 4.567868 4.731865 41 H 4.508173 3.890288 2.720853 3.782180 3.658561 42 H 5.430261 6.152480 5.413036 6.115317 6.038883 43 H 4.444125 5.043237 4.676246 5.093717 5.453858 44 H 2.644518 1.086537 2.182126 2.665152 4.135403 45 H 3.275157 1.087446 2.157104 2.843978 4.210079 46 H 6.175311 4.172218 2.769904 2.157074 1.088249 47 H 6.753455 4.687280 3.498995 2.164357 1.088464 48 H 5.815251 4.236090 2.804407 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424636 0.000000 18 C 2.222945 1.367290 0.000000 19 C 7.716444 6.598871 5.685175 0.000000 20 C 3.586335 2.530931 1.466149 4.219104 0.000000 21 C 4.713771 3.016581 2.496446 3.708835 1.398605 22 C 5.964295 4.393477 3.764015 2.446873 2.417010 23 C 6.305831 5.195912 4.257799 1.427381 2.791723 24 C 5.520753 4.937260 3.753164 2.447257 2.417287 25 C 4.140094 3.760048 2.478762 3.710128 1.397988 26 C 3.835227 6.192213 5.725320 10.266977 6.739086 27 C 4.829681 7.190747 6.535557 10.546610 7.370410 28 C 6.072755 8.468955 7.879750 11.890345 8.746503 29 C 6.522135 8.910430 8.509886 12.909619 9.522350 30 C 5.827304 8.131636 7.910412 12.690201 9.049158 31 C 4.498123 6.778681 6.559755 11.432969 7.716131 32 H 7.051993 8.484575 7.715347 10.082719 8.017403 33 H 5.477820 7.192241 7.023122 11.447377 8.015564 34 H 2.482999 4.227715 3.217178 7.095528 3.813948 35 H 2.117254 4.258433 4.326145 9.775385 5.690973 36 H 3.479250 1.076081 2.206760 6.598138 2.933467 37 H 4.824381 2.720934 2.721547 4.571227 2.155258 38 H 6.851561 5.052532 4.635229 2.666331 3.396782 39 H 6.157477 5.874794 4.619333 2.667606 3.396988 40 H 3.755055 4.029935 2.675845 4.581718 2.143747 41 H 4.850926 7.107910 6.276072 9.815152 6.929874 42 H 7.579457 9.970200 9.581985 13.932414 10.590961 43 H 6.471743 8.679097 8.599726 13.561372 9.809276 44 H 3.046446 4.663458 4.600892 9.540908 5.745890 45 H 2.627804 3.925806 3.451733 7.858038 4.312650 46 H 2.745254 4.785486 4.143025 8.473650 5.016372 47 H 2.699603 4.527861 4.395942 9.378664 5.559806 48 H 3.427595 5.714386 5.376000 10.151284 6.476013 21 22 23 24 25 21 C 0.000000 22 C 1.381128 0.000000 23 C 2.404432 1.398492 0.000000 24 C 2.781918 2.420629 1.397251 0.000000 25 C 2.408600 2.782109 2.404561 1.382404 0.000000 26 C 8.015714 9.055849 9.006750 7.895897 6.684579 27 C 8.710213 9.624386 9.379943 8.153300 7.059971 28 C 10.087118 11.006039 10.744025 9.499086 8.426172 29 C 10.820745 11.836591 11.702830 10.517655 9.367338 30 C 10.277225 11.386871 11.413559 10.326459 9.094285 31 C 8.920647 10.049508 10.131263 9.093641 7.833689 32 H 8.930867 9.494415 9.220915 8.336278 7.697164 33 H 8.978557 10.029809 10.220514 9.389295 8.261534 34 H 5.155961 6.033460 5.851889 4.713755 3.531390 35 H 6.800934 8.063137 8.378447 7.512679 6.140732 36 H 2.911745 4.236137 5.266616 5.286250 4.291476 37 H 1.080741 2.126514 3.379044 3.862515 3.392764 38 H 2.140628 1.080189 2.151134 3.398466 3.862275 39 H 3.862188 3.398802 2.150161 1.080282 2.141714 40 H 3.385661 3.861770 3.384607 2.137185 1.079696 41 H 8.292233 9.094532 8.717585 7.434493 6.438759 42 H 11.895498 12.902737 12.743313 11.538723 10.407941 43 H 10.986031 12.145963 12.257742 11.220795 9.958739 44 H 6.703898 7.875578 8.210767 7.454102 6.206253 45 H 5.301630 6.350089 6.570007 5.804326 4.638389 46 H 6.366918 7.341554 7.213255 6.059322 4.839621 47 H 6.751999 7.895656 8.041621 7.077796 5.777360 48 H 7.782778 8.869892 8.853281 7.735615 6.466013 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398500 1.382498 0.000000 29 C 2.816868 2.424940 1.382244 0.000000 30 C 2.437536 2.783535 2.377092 1.387894 0.000000 31 C 1.389852 2.373256 2.711326 2.385619 1.380277 32 H 5.156958 5.156788 5.741630 6.295400 6.289934 33 H 3.371985 4.274795 4.701255 4.416993 3.536866 34 H 3.182254 3.590976 4.972756 5.854644 5.615361 35 H 2.707923 3.937362 4.875446 4.946997 4.035563 36 H 7.235191 8.259364 9.530744 9.936980 9.109713 37 H 8.321607 9.153249 10.512269 11.130779 10.464779 38 H 10.034598 10.649994 12.032470 12.830772 12.332813 39 H 8.115890 8.191239 9.489093 10.602084 10.550838 40 H 5.859725 6.114883 7.462943 8.459415 8.282660 41 H 2.141291 1.078112 2.142027 3.396444 3.861555 42 H 3.896234 3.395898 2.140031 1.079618 2.158556 43 H 3.400609 3.862818 3.371516 2.159359 1.079862 44 H 2.894410 4.192067 5.170401 5.230895 4.258379 45 H 3.444209 4.433389 5.669395 6.125098 5.452358 46 H 3.360067 3.613982 4.719269 5.486613 5.324752 47 H 3.996859 4.613477 5.525051 5.914040 5.448550 48 H 2.664258 3.040315 3.797191 4.216056 3.950802 31 32 33 34 35 31 C 0.000000 32 H 5.744279 0.000000 33 H 2.916953 4.151680 0.000000 34 H 4.416984 5.363559 5.229017 0.000000 35 H 2.800937 7.010900 4.403144 3.497058 0.000000 36 H 7.760165 9.330286 8.029650 5.263601 5.198584 37 H 9.090315 9.370186 9.046261 5.701091 6.825441 38 H 10.981036 10.307989 10.832055 7.062063 8.935460 39 H 9.390384 8.351190 9.764755 4.975038 8.040498 40 H 7.078816 7.175462 7.736395 2.709596 5.586461 41 H 3.358039 5.072458 4.971762 3.152419 4.414320 42 H 3.376656 6.981991 5.190437 6.903735 5.944630 43 H 2.129090 6.971041 3.771511 6.532969 4.526642 44 H 2.967630 5.151719 2.549574 3.531461 2.453412 45 H 4.131528 4.674118 3.711589 2.388705 3.253985 46 H 4.352828 7.436818 6.379480 2.562792 3.053886 47 H 4.501084 8.583191 6.690029 3.850249 2.510610 48 H 3.199924 7.605584 5.764017 3.660597 2.478426 36 37 38 39 40 36 H 0.000000 37 H 2.268978 0.000000 38 H 4.689125 2.450791 0.000000 39 H 6.300728 4.942759 4.289719 0.000000 40 H 4.764367 4.284694 4.941948 2.467356 0.000000 41 H 8.181158 8.846472 10.143921 7.368277 5.441913 42 H 10.992130 12.208931 13.901656 11.584564 9.480973 43 H 9.604220 11.088662 13.058047 11.499128 9.193416 44 H 5.524372 6.708795 8.680349 7.995757 5.790146 45 H 4.823414 5.486745 7.197633 6.331197 4.285920 46 H 5.802969 6.808205 8.363191 6.282893 3.964069 47 H 5.430833 6.943178 8.821921 7.489680 5.120758 48 H 6.718855 8.075246 9.859686 7.988680 5.621734 41 42 43 44 45 41 H 0.000000 42 H 4.276408 0.000000 43 H 4.940909 2.518394 0.000000 44 H 4.651224 6.240369 4.710713 0.000000 45 H 4.476681 7.181995 6.118792 1.767828 0.000000 46 H 3.375905 6.438635 6.188115 4.650349 4.327025 47 H 4.724614 6.817866 6.074871 4.769786 4.903816 48 H 3.318787 5.105555 4.706386 4.427645 4.774457 46 47 48 46 H 0.000000 47 H 1.769973 0.000000 48 H 1.768348 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390780 0.0703798 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2503081282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2104674397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 -0.000099 0.000112 Rot= 1.000000 0.000003 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2830 1456. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508877 A.U. after 5 cycles NFock= 5 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 0.000000495 0.000000988 -0.000000726 2 9 0.000002134 0.000003234 0.000001859 3 9 -0.000004742 0.000000642 0.000002385 4 8 -0.000003691 0.000001649 -0.000002821 5 7 0.000004603 -0.000008795 0.000001209 6 7 -0.000001000 0.000000399 -0.000001157 7 7 0.000002489 -0.000002092 0.000000602 8 7 0.000003001 -0.000002184 0.000001813 9 7 -0.000000004 -0.000007182 -0.000002104 10 6 0.000006569 -0.000002476 -0.000000574 11 6 0.000005610 0.000004618 0.000001708 12 6 0.000003589 0.000007552 0.000002123 13 6 0.000005388 -0.000008388 0.000003654 14 6 -0.000001980 0.000002942 0.000001528 15 6 -0.000003060 0.000000002 -0.000002818 16 6 -0.000005841 0.000008233 -0.000000104 17 6 0.000001580 0.000003405 0.000002515 18 6 -0.000002429 0.000000381 -0.000001559 19 6 -0.000008415 -0.000001211 -0.000001319 20 6 -0.000001688 -0.000001037 -0.000000914 21 6 -0.000001043 -0.000000276 0.000001510 22 6 -0.000003114 -0.000001495 0.000001248 23 6 0.000001490 -0.000004815 -0.000003344 24 6 -0.000001885 -0.000003240 -0.000001990 25 6 -0.000001472 -0.000002286 -0.000001657 26 6 -0.000001039 0.000002109 -0.000000435 27 6 -0.000002005 0.000001293 -0.000000162 28 6 0.000006844 -0.000002822 -0.000005535 29 6 -0.000002401 0.000002171 0.000003303 30 6 0.000001044 0.000003042 0.000000305 31 6 0.000002399 0.000000343 0.000000309 32 1 0.000004240 -0.000004858 -0.000000132 33 1 0.000004384 -0.000000236 0.000000894 34 1 -0.000001302 0.000000039 0.000000434 35 1 0.000001394 0.000002608 0.000000558 36 1 -0.000000803 0.000002717 0.000000188 37 1 -0.000000045 0.000000188 -0.000000402 38 1 -0.000001209 -0.000001884 -0.000001011 39 1 -0.000003253 -0.000004027 -0.000002121 40 1 -0.000002437 -0.000002013 -0.000000855 41 1 -0.000001073 -0.000001637 0.000000096 42 1 0.000000821 0.000001571 -0.000000004 43 1 0.000002481 0.000003093 0.000001191 44 1 0.000002895 0.000000654 0.000001011 45 1 0.000000117 0.000000518 0.000000405 46 1 -0.000002472 0.000001570 -0.000000118 47 1 -0.000002221 0.000003886 0.000000594 48 1 -0.000002943 0.000003107 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008795 RMS 0.000002912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005060 RMS 0.000000998 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.78D-09 DEPred=-6.42D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.12D-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 --- 0.00205 0.00242 0.00353 0.00539 0.00800 Eigenvalues --- 0.01086 0.01197 0.01351 0.01679 0.01733 Eigenvalues --- 0.01843 0.01883 0.01953 0.02112 0.02122 Eigenvalues --- 0.02183 0.02191 0.02223 0.02227 0.02232 Eigenvalues --- 0.02243 0.02255 0.02261 0.02265 0.02281 Eigenvalues --- 0.02294 0.02299 0.02310 0.02314 0.02320 Eigenvalues --- 0.02411 0.02487 0.02538 0.02720 0.03782 Eigenvalues --- 0.04574 0.04900 0.04992 0.05283 0.05494 Eigenvalues --- 0.05625 0.05702 0.05961 0.06093 0.06854 Eigenvalues --- 0.07384 0.08097 0.08324 0.09596 0.12767 Eigenvalues --- 0.15371 0.15707 0.15877 0.15980 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16082 0.16203 0.16270 0.16947 Eigenvalues --- 0.19122 0.19529 0.20893 0.22031 0.22309 Eigenvalues --- 0.22740 0.22993 0.23209 0.23588 0.23824 Eigenvalues --- 0.24234 0.24456 0.24628 0.24966 0.24993 Eigenvalues --- 0.25033 0.25327 0.25752 0.26137 0.26344 Eigenvalues --- 0.29276 0.29909 0.30515 0.30985 0.31678 Eigenvalues --- 0.33255 0.34097 0.34685 0.34935 0.35024 Eigenvalues --- 0.35039 0.35111 0.35335 0.35836 0.35946 Eigenvalues --- 0.35962 0.35997 0.36012 0.36033 0.36161 Eigenvalues --- 0.36385 0.36424 0.36521 0.36819 0.37824 Eigenvalues --- 0.38931 0.40086 0.41269 0.42167 0.42917 Eigenvalues --- 0.43389 0.44297 0.46107 0.46144 0.46713 Eigenvalues --- 0.47151 0.47366 0.47674 0.47862 0.48356 Eigenvalues --- 0.48858 0.49652 0.50057 0.52140 0.53110 Eigenvalues --- 0.53219 0.53613 0.54547 0.56213 0.60171 Eigenvalues --- 0.65012 0.66917 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.82686657D-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: 1.16278 -0.16278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014819 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 3.27312 -0.00000 -0.00000 -0.00001 -0.00001 3.27311 R2 3.23602 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53784 -0.00000 -0.00000 -0.00001 -0.00001 2.53783 R5 2.65306 -0.00000 -0.00000 -0.00001 -0.00001 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54827 -0.00000 -0.00000 -0.00001 -0.00001 2.54826 R8 2.53857 0.00000 0.00000 0.00001 0.00001 2.53858 R9 2.72389 -0.00000 -0.00001 -0.00000 -0.00001 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00001 2.48991 R13 2.45872 0.00001 0.00000 0.00001 0.00001 2.45873 R14 2.60077 0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92477 0.00000 -0.00000 0.00001 0.00001 2.92478 R19 2.05326 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86647 0.00000 0.00000 0.00001 0.00001 2.86648 R23 2.88945 0.00000 0.00000 0.00001 0.00001 2.88946 R24 2.83359 -0.00000 0.00000 -0.00000 -0.00000 2.83359 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05650 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05689 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 -0.00000 -0.00000 -0.00000 2.69736 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00001 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64043 R40 2.61236 0.00000 -0.00000 0.00000 -0.00000 2.61236 R41 2.04144 -0.00000 0.00000 -0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61254 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61206 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 -0.00000 0.00000 -0.00000 2.60834 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 -0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00001 1.91579 A4 2.12588 0.00000 0.00000 0.00001 0.00002 2.12590 A5 2.23890 -0.00000 -0.00000 -0.00000 -0.00001 2.23889 A6 1.78399 0.00000 0.00000 0.00001 0.00001 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01243 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00001 0.00001 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00001 -0.00001 0.00000 2.13845 A14 2.21710 0.00000 -0.00000 0.00000 -0.00000 2.21710 A15 1.97230 0.00000 -0.00000 0.00000 0.00000 1.97231 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88407 0.00000 0.00000 0.00001 0.00002 1.88409 A18 1.93107 -0.00000 -0.00000 -0.00001 -0.00001 1.93106 A19 1.89588 -0.00000 -0.00000 0.00000 -0.00000 1.89588 A20 1.89917 -0.00000 0.00000 -0.00001 -0.00001 1.89916 A21 1.91513 0.00000 -0.00000 0.00001 0.00001 1.91514 A22 1.92787 0.00000 0.00001 0.00000 0.00001 1.92788 A23 1.86629 0.00000 0.00000 0.00000 0.00000 1.86629 A24 1.90114 0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93931 -0.00000 -0.00000 -0.00001 -0.00001 1.93930 A26 1.91414 -0.00000 -0.00000 -0.00001 -0.00001 1.91413 A27 1.94114 -0.00000 -0.00000 -0.00001 -0.00001 1.94113 A28 1.91716 0.00000 0.00001 -0.00001 -0.00000 1.91715 A29 1.87942 -0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91624 0.00000 -0.00001 0.00001 0.00001 1.91625 A31 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89679 0.00000 0.00000 0.00001 0.00001 1.89680 A33 1.91747 -0.00000 -0.00001 -0.00000 -0.00001 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92836 A36 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-0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00001 0.00470 D116 3.14088 -0.00000 -0.00000 -0.00000 -0.00001 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13636 0.00000 0.00000 0.00001 0.00001 -3.13635 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000892 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-1.232306D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901319 8.099959 6.702129 2 9 0 -1.709408 11.024709 3.033127 3 9 0 2.316097 9.186783 -0.079965 4 8 0 1.179745 8.318134 4.482456 5 7 0 1.080657 11.283658 4.984229 6 7 0 2.360966 11.070327 5.349876 7 7 0 2.169828 13.016218 4.216788 8 7 0 -0.477965 7.325355 6.511293 9 7 0 3.571135 4.011183 12.033529 10 6 0 2.970008 12.136301 4.868297 11 6 0 0.988159 12.440468 4.307584 12 6 0 0.046207 10.312517 5.238142 13 6 0 0.063980 9.133650 4.235435 14 6 0 -1.255430 8.315247 4.392883 15 6 0 -1.255253 7.085009 3.484880 16 6 0 -1.424477 7.891953 5.821397 17 6 0 -2.169744 7.374276 8.069831 18 6 0 -0.875833 7.028335 7.794881 19 6 0 2.817516 4.523133 11.316851 20 6 0 0.070069 6.386978 8.713317 21 6 0 -0.202913 6.285446 10.081260 22 6 0 0.691583 5.673631 10.937455 23 6 0 1.888495 5.153165 10.435153 24 6 0 2.174692 5.253062 9.071179 25 6 0 1.270491 5.864584 8.222945 26 6 0 0.188450 9.632101 2.808210 27 6 0 1.219107 9.180659 1.990422 28 6 0 1.312109 9.638365 0.689206 29 6 0 0.412595 10.539288 0.150862 30 6 0 -0.617445 11.000250 0.958810 31 6 0 -0.707440 10.540652 2.257207 32 1 0 4.028729 12.286998 4.998579 33 1 0 0.053849 12.812370 3.921197 34 1 0 1.008395 7.866746 5.325738 35 1 0 -2.084552 8.968594 4.122006 36 1 0 -2.726991 7.230215 8.979047 37 1 0 -1.115623 6.699344 10.485797 38 1 0 0.474649 5.601498 11.993175 39 1 0 3.099548 4.850438 8.684465 40 1 0 1.485360 5.936965 7.167323 41 1 0 1.940693 8.479253 2.377295 42 1 0 0.521449 10.872188 -0.870366 43 1 0 -1.345875 11.710498 0.596818 44 1 0 -0.908456 10.830204 5.203810 45 1 0 0.195460 9.918174 6.240517 46 1 0 -0.401450 6.452368 3.719561 47 1 0 -2.168016 6.508948 3.625468 48 1 0 -1.191190 7.382820 2.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841116 0.000000 3 F 8.625510 5.410546 0.000000 4 O 4.650767 4.215840 4.781373 0.000000 5 N 5.379894 3.414428 5.618652 3.009307 0.000000 6 N 6.192199 4.683733 5.747427 3.118054 1.348480 7 N 7.487527 4.518366 5.757434 4.808621 2.185640 8 N 2.551289 5.224875 7.397052 2.801748 4.519888 9 N 9.329232 12.573024 13.232486 9.015946 10.429957 10 C 7.357138 5.147856 5.797633 4.234656 2.076075 11 C 6.300945 3.302345 5.621430 4.130487 1.343359 12 C 3.965676 2.907145 5.890835 2.415271 1.441414 13 C 3.993257 2.857718 4.868010 1.403929 2.493363 14 C 2.843927 3.065325 5.789796 2.436823 3.823409 15 C 3.753712 3.991438 5.466270 2.906023 5.033207 16 C 1.732056 4.203546 7.105952 2.959116 4.298862 17 C 1.712433 6.237464 9.477717 4.997920 5.947211 18 C 2.538716 6.272173 8.767012 4.106232 5.462179 19 C 8.172785 11.462270 12.324304 7.987070 9.424621 20 C 3.975968 7.545836 9.497649 4.781311 6.237376 21 C 4.689603 8.625910 10.863409 6.114751 7.253234 22 C 6.060858 9.842622 11.677535 6.992762 8.189303 23 C 6.749917 10.109893 11.270343 6.778936 8.243065 24 C 6.283559 9.211744 9.961806 5.607225 7.366693 25 C 4.971296 7.901956 9.003811 4.474305 6.315986 26 C 5.201609 2.364701 3.614795 2.347823 2.873801 27 C 6.351851 3.614410 2.343059 2.637372 3.661237 28 C 7.501662 4.067614 1.342960 4.018616 4.605191 29 C 7.736373 3.611922 2.346459 4.927956 4.935771 30 C 6.827408 2.344306 3.601858 4.779091 4.378112 31 C 5.525163 1.356578 4.054270 3.667804 3.344548 32 H 8.273993 6.195369 6.191611 4.912736 3.114165 33 H 6.218796 2.663358 5.854225 4.666991 2.126342 34 H 4.151470 4.755549 5.716135 0.971719 3.434696 35 H 2.842301 2.356693 6.088503 3.347933 4.015159 36 H 2.443603 7.126544 10.551141 6.055203 6.847420 37 H 4.412094 8.637341 11.384172 6.627919 7.490450 38 H 6.755341 10.698775 12.728154 8.017991 9.043202 39 H 7.106296 9.653254 9.809838 5.776457 7.691163 40 H 4.913034 7.292686 7.985902 3.601650 5.789371 41 H 6.503318 4.498078 2.584502 2.244260 3.924341 42 H 8.760325 4.498582 2.585746 5.967348 5.895618 43 H 7.261558 2.556963 4.498579 5.743262 5.031861 44 H 3.697392 2.321900 6.404440 3.345359 2.051928 45 H 3.620640 3.891054 6.706753 2.572882 2.055817 46 H 4.226064 4.805024 5.412807 2.561888 5.209356 47 H 3.540465 4.577477 6.403773 3.900652 5.932788 48 H 4.648202 3.726107 4.680262 3.266243 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840788 6.682925 0.000000 9 N 9.796287 12.006488 7.607498 0.000000 10 C 1.318769 1.356100 6.142731 10.849859 0.000000 11 C 2.201876 1.317601 5.759360 11.722407 2.081980 12 C 2.438211 3.586493 3.289195 9.915100 3.465774 13 C 3.204503 4.416930 2.956885 9.967451 4.226278 14 C 4.645925 5.819152 2.464143 10.010003 5.716712 15 C 5.695437 6.888113 3.133867 10.286973 6.729206 16 C 4.965277 6.461570 1.301105 8.866064 6.183396 17 C 6.448743 8.093784 2.300771 7.744610 7.703489 18 C 5.726484 7.611409 1.376269 6.844331 7.031835 19 C 8.870117 11.088863 6.465758 1.159164 9.978348 20 C 6.204409 8.280977 2.455565 5.378259 7.499902 21 C 7.201011 9.237166 3.728502 4.819446 8.454284 22 C 7.945578 10.063109 4.866923 3.500989 9.153797 23 C 7.816398 10.028700 5.071018 2.586543 8.995763 24 C 6.908210 9.155967 4.228948 3.502547 8.104056 25 C 6.045115 8.246452 2.849685 4.821681 7.312759 26 C 3.639833 4.166797 4.413390 11.320061 4.272240 27 C 4.020027 4.535647 5.173053 11.537743 4.481477 28 C 4.987230 4.958771 6.515450 12.863205 5.143259 29 C 5.577446 5.074919 7.181751 13.920859 5.598661 30 C 5.306345 4.737872 6.659908 13.749206 5.426280 31 C 4.388653 4.271657 5.337419 12.510661 4.784089 32 H 2.094070 2.144405 6.871426 10.871478 1.077299 33 H 3.224690 2.146228 6.090875 12.475661 3.139753 34 H 3.477494 5.394049 1.976844 8.150305 4.720834 35 H 5.068291 5.872988 3.315125 10.915810 6.011646 36 H 7.335165 8.951859 3.340206 7.704441 8.568765 37 H 7.587480 9.486705 4.073718 5.620265 8.820952 38 H 8.809069 10.877679 5.824962 3.481228 9.984706 39 H 7.095915 9.354384 4.862766 3.484676 8.225796 40 H 5.515542 7.699999 2.492519 5.633742 6.776538 41 H 3.965669 4.901050 4.926594 10.764053 4.542970 42 H 6.489568 5.761350 8.250318 14.929316 6.365978 43 H 6.061522 5.212413 7.413755 14.637445 6.087174 44 H 3.281481 3.902397 3.765475 10.640059 4.106208 45 H 2.609620 4.194221 2.692495 8.935698 3.808043 46 H 5.622670 7.067024 2.926044 9.532202 6.707713 47 H 6.655181 7.842902 3.442496 10.481993 7.720817 48 H 5.889288 6.796255 4.133832 11.228810 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434291 1.547729 0.000000 14 C 4.696639 2.529389 1.560582 0.000000 15 C 5.864356 3.896733 2.549635 1.529037 0.000000 16 C 5.366697 2.891752 2.504515 1.499469 2.477722 17 C 7.056426 4.643507 4.773627 3.904017 4.684202 18 C 6.702753 4.262971 4.240903 3.657024 4.327040 19 C 10.731289 8.840126 8.887367 8.883150 9.191867 20 C 7.543083 5.242829 5.253158 4.913381 5.438775 21 C 8.522810 6.303583 6.508239 6.130703 6.727478 22 C 9.478039 7.376852 7.568533 7.321231 7.830902 23 C 9.563603 7.551282 7.590101 7.509465 7.869020 24 C 8.703936 6.694827 6.549694 6.559662 6.806415 25 C 7.658460 5.494727 5.295536 5.201481 5.506186 26 C 3.282465 2.527403 1.516877 2.515965 3.004969 27 C 4.006112 3.633798 2.525195 3.555852 3.570379 28 C 4.587961 4.769676 3.793192 4.696820 4.574578 29 C 4.606962 5.105496 4.333715 5.071825 5.082267 30 C 3.983275 4.384757 3.832075 4.405579 4.702865 31 C 3.269312 3.083181 2.547180 3.132704 3.707931 32 H 3.121873 4.451567 5.123009 6.638073 7.567855 33 H 1.077284 2.825538 3.692130 4.707527 5.891246 34 H 4.685721 2.629691 1.919825 2.489231 3.020591 35 H 4.640032 2.755362 2.157846 1.089808 2.154428 36 H 7.922856 5.584405 5.823611 4.937174 5.689725 37 H 8.692337 6.476322 6.810605 6.305101 7.012922 38 H 10.300656 8.246680 8.533890 8.253608 8.808203 39 H 9.012414 7.143833 6.881458 7.027689 7.140958 40 H 7.121858 4.993832 4.564547 4.567896 4.731739 41 H 4.508277 3.890294 2.720841 3.782155 3.658515 42 H 5.430330 6.152476 5.413039 6.115311 6.038837 43 H 4.444137 5.043226 4.676255 5.093723 5.453830 44 H 2.644489 1.086536 2.182126 2.665146 4.135392 45 H 3.275145 1.087446 2.157109 2.843977 4.210098 46 H 6.175283 4.172198 2.769842 2.157072 1.088250 47 H 6.753492 4.687285 3.498990 2.164360 1.088462 48 H 5.815304 4.236114 2.804452 2.165144 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424638 0.000000 18 C 2.222945 1.367289 0.000000 19 C 7.716441 6.598857 5.685168 0.000000 20 C 3.586337 2.530927 1.466149 4.219096 0.000000 21 C 4.713758 3.016591 2.496445 3.708831 1.398606 22 C 5.964286 4.393479 3.764012 2.446870 2.417009 23 C 6.305830 5.195901 4.257794 1.427379 2.791718 24 C 5.520765 4.937243 3.753163 2.447256 2.417286 25 C 4.140110 3.760031 2.478762 3.710125 1.397989 26 C 3.835224 6.192213 5.725310 10.266962 6.739074 27 C 4.829665 7.190726 6.535519 10.546551 7.370363 28 C 6.072746 8.468945 7.879719 11.890277 8.746459 29 C 6.522131 8.910435 8.509869 12.909573 9.522323 30 C 5.827312 8.131663 7.910420 12.690194 9.049162 31 C 4.498133 6.778707 6.559769 11.432979 7.716144 32 H 7.052014 8.484603 7.715411 10.082916 8.017512 33 H 5.477838 7.192245 7.023161 11.447489 8.015630 34 H 2.482978 4.227663 3.217128 7.095499 3.813903 35 H 2.117259 4.258454 4.326155 9.775387 5.690981 36 H 3.479252 1.076082 2.206760 6.598119 2.933463 37 H 4.824348 2.720955 2.721538 4.571228 2.155255 38 H 6.851548 5.052542 4.635228 2.666329 3.396783 39 H 6.157498 5.874774 4.619334 2.667606 3.396989 40 H 3.755083 4.029909 2.675846 4.581718 2.143748 41 H 4.850890 7.107857 6.276004 9.815058 6.929792 42 H 7.579454 9.970207 9.581968 13.932361 10.590931 43 H 6.471761 8.679142 8.599750 13.561384 9.809297 44 H 3.046475 4.663514 4.600970 9.541032 5.745990 45 H 2.627818 3.925811 3.451794 7.858168 4.312748 46 H 2.745306 4.785564 4.143067 8.473636 5.016394 47 H 2.699566 4.527820 4.395850 9.378505 5.559686 48 H 3.427599 5.714387 5.375999 10.151281 6.476013 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420636 1.397253 0.000000 25 C 2.408606 2.782114 2.404561 1.382403 0.000000 26 C 8.015642 9.055785 9.006735 7.895943 6.684635 27 C 8.710113 9.624288 9.379887 8.153298 7.059981 28 C 10.087024 11.005943 10.743963 9.499074 8.426173 29 C 10.820667 11.836513 11.702789 10.517663 9.367357 30 C 10.277174 11.386825 11.413554 10.326506 9.094340 31 C 8.920602 10.049471 10.131274 9.093707 7.833764 32 H 8.930794 9.494389 9.221091 8.336653 7.697520 33 H 8.978476 10.029764 10.220615 9.389538 8.261778 34 H 5.155848 6.033365 5.851857 4.713801 3.531453 35 H 6.800924 8.063130 8.378451 7.512700 6.140757 36 H 2.911775 4.236150 5.266602 5.286220 4.291445 37 H 1.080741 2.126518 3.379047 3.862519 3.392767 38 H 2.140629 1.080189 2.151137 3.398472 3.862281 39 H 3.862193 3.398809 2.150163 1.080283 2.141715 40 H 3.385666 3.861776 3.384608 2.137187 1.079697 41 H 8.292100 9.094401 8.717492 7.434456 6.438733 42 H 11.895420 12.902658 12.743265 11.538722 10.407952 43 H 10.986000 12.145936 12.257757 11.220858 9.958810 44 H 6.703890 7.875599 8.210887 7.454318 6.206478 45 H 5.301577 6.350079 6.570133 5.804591 4.638674 46 H 6.366985 7.341604 7.213249 6.059262 4.839561 47 H 6.751951 7.895582 8.041470 7.077579 5.777139 48 H 7.782797 8.869909 8.853279 7.735595 6.465987 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.398506 1.382501 0.000000 29 C 2.816865 2.424937 1.382245 0.000000 30 C 2.437536 2.783533 2.377098 1.387893 0.000000 31 C 1.389852 2.373255 2.711333 2.385617 1.380277 32 H 5.156931 5.156775 5.741600 6.295338 6.289863 33 H 3.372086 4.274932 4.701414 4.417129 3.536969 34 H 3.182253 3.590974 4.972756 5.854639 5.615359 35 H 2.707921 3.937357 4.875450 4.947000 4.035572 36 H 7.235197 8.259346 9.530739 9.936992 9.109750 37 H 8.321479 9.153103 10.512133 11.130656 10.464677 38 H 10.034503 10.649867 12.032346 12.830666 12.332737 39 H 8.115982 8.191281 9.489118 10.602128 10.550923 40 H 5.859853 6.114961 7.463001 8.459488 8.282770 41 H 2.141286 1.078113 2.142033 3.396444 3.861554 42 H 3.896233 3.395895 2.140029 1.079619 2.158556 43 H 3.400609 3.862816 3.371520 2.159358 1.079861 44 H 2.894399 4.192062 5.170400 5.230879 4.258359 45 H 3.444215 4.433407 5.669415 6.125099 5.452352 46 H 3.359947 3.613820 4.719101 5.486456 5.324625 47 H 3.996865 4.613460 5.525048 5.914058 5.448590 48 H 2.664274 3.040353 3.797206 4.216032 3.950759 31 32 33 34 35 31 C 0.000000 32 H 5.744226 0.000000 33 H 2.917041 4.151679 0.000000 34 H 4.416984 5.363588 5.229062 0.000000 35 H 2.800943 7.010877 4.403146 3.497050 0.000000 36 H 7.760201 9.330324 8.029655 5.263549 5.198609 37 H 9.090213 9.369941 9.046034 5.700920 6.825406 38 H 10.980968 10.307850 10.831923 7.061937 8.935443 39 H 9.390493 8.351740 9.765110 4.975147 8.040531 40 H 7.078951 7.176008 7.736779 2.709795 5.586502 41 H 3.358035 5.072469 4.971893 3.152406 4.414303 42 H 3.376655 6.981920 5.190572 6.903731 5.944635 43 H 2.129091 6.970955 3.771584 6.532970 4.526657 44 H 2.967611 5.151715 2.549531 3.531468 2.453384 45 H 4.131522 4.674152 3.711559 2.388732 3.253959 46 H 4.352721 7.436752 6.379465 2.562797 3.053881 47 H 4.501118 8.583178 6.690088 3.850210 2.510652 48 H 3.199888 7.605627 5.764070 3.660690 2.478385 36 37 38 39 40 36 H 0.000000 37 H 2.269059 0.000000 38 H 4.689156 2.450799 0.000000 39 H 6.300688 4.942764 4.289725 0.000000 40 H 4.764320 4.284694 4.941955 2.467360 0.000000 41 H 8.181107 8.846296 10.143762 7.368286 5.441960 42 H 10.992146 12.208811 13.901548 11.584596 9.481034 43 H 9.604279 11.088579 13.057991 11.499228 9.193536 44 H 5.524437 6.708675 8.680312 7.996041 5.790469 45 H 4.823420 5.486547 7.197548 6.331552 4.286354 46 H 5.803049 6.808303 8.363266 6.282790 3.963932 47 H 5.430790 6.943191 8.821885 7.489415 5.120455 48 H 6.718850 8.075269 9.859714 7.988648 5.621684 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940908 2.518391 0.000000 44 H 4.651216 6.240353 4.710692 0.000000 45 H 4.476698 7.181997 6.118781 1.767822 0.000000 46 H 3.375734 6.438476 6.188004 4.650322 4.327047 47 H 4.724567 6.817889 6.074929 4.769791 4.903807 48 H 3.318851 5.105528 4.706328 4.427620 4.774497 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768351 1.767346 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703792 0.0657033 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2468501830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2070095917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000116 0.000025 -0.000055 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3102 1553. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2732 374. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508877 A.U. after 5 cycles NFock= 5 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 0.000000623 0.000004521 0.000000961 2 9 0.000002027 0.000002781 0.000001194 3 9 -0.000001451 -0.000000636 -0.000000083 4 8 -0.000002030 0.000000490 -0.000001043 5 7 0.000004238 0.000000943 0.000002825 6 7 0.000002431 -0.000003457 -0.000003702 7 7 0.000004430 -0.000000539 0.000001803 8 7 -0.000000105 0.000000382 0.000001171 9 7 -0.000002255 -0.000006144 -0.000001824 10 6 0.000005032 -0.000003504 0.000001828 11 6 0.000003845 -0.000000666 -0.000001292 12 6 0.000001784 0.000001620 0.000001784 13 6 0.000002793 -0.000000840 0.000000073 14 6 -0.000002339 0.000000938 0.000000597 15 6 -0.000001708 0.000001914 -0.000000589 16 6 -0.000001760 0.000002230 -0.000000684 17 6 -0.000000273 0.000000760 0.000000185 18 6 -0.000000769 0.000001582 -0.000000039 19 6 -0.000003770 -0.000003305 -0.000002296 20 6 -0.000000977 -0.000000512 -0.000000490 21 6 -0.000001119 -0.000000441 -0.000000745 22 6 -0.000000672 -0.000002405 -0.000000193 23 6 -0.000002137 -0.000003311 -0.000002057 24 6 -0.000001794 -0.000003673 -0.000000576 25 6 -0.000003186 -0.000001232 -0.000000924 26 6 -0.000000248 0.000001339 0.000000241 27 6 -0.000000988 0.000000728 -0.000000852 28 6 0.000001005 -0.000000770 0.000000171 29 6 -0.000000675 0.000001673 0.000001066 30 6 0.000001533 0.000002417 0.000000048 31 6 0.000001951 0.000001679 0.000002022 32 1 0.000004219 -0.000004169 -0.000000257 33 1 0.000003960 -0.000000453 0.000000665 34 1 -0.000000466 -0.000001056 0.000000390 35 1 0.000000473 0.000003289 0.000000968 36 1 -0.000000549 0.000002628 0.000000379 37 1 -0.000000444 0.000000285 -0.000000160 38 1 -0.000001083 -0.000001921 -0.000001121 39 1 -0.000003485 -0.000003939 -0.000001820 40 1 -0.000002533 -0.000001681 -0.000001132 41 1 -0.000000927 -0.000001379 -0.000000712 42 1 0.000000486 0.000001555 0.000000468 43 1 0.000002231 0.000003209 0.000001284 44 1 0.000002552 0.000001144 0.000001090 45 1 0.000001333 0.000000338 0.000000643 46 1 -0.000003258 0.000001340 -0.000000310 47 1 -0.000003188 0.000003263 0.000000340 48 1 -0.000002761 0.000002985 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006144 RMS 0.000002037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001687 RMS 0.000000427 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.12D-09 DEPred=-1.23D-09 R= 9.09D-01 Trust test= 9.09D-01 RLast= 5.94D-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 --- 0.00198 0.00253 0.00339 0.00543 0.00780 Eigenvalues --- 0.01081 0.01177 0.01352 0.01680 0.01749 Eigenvalues --- 0.01840 0.01876 0.01941 0.02111 0.02122 Eigenvalues --- 0.02183 0.02191 0.02220 0.02227 0.02230 Eigenvalues --- 0.02243 0.02254 0.02261 0.02267 0.02281 Eigenvalues --- 0.02296 0.02309 0.02312 0.02319 0.02401 Eigenvalues --- 0.02486 0.02524 0.02713 0.03257 0.03792 Eigenvalues --- 0.04579 0.04943 0.05016 0.05315 0.05482 Eigenvalues --- 0.05637 0.05702 0.05980 0.06179 0.06815 Eigenvalues --- 0.07386 0.07932 0.08167 0.09588 0.12786 Eigenvalues --- 0.15482 0.15694 0.15870 0.15965 0.15984 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16074 0.16228 0.16372 0.16942 Eigenvalues --- 0.19132 0.19603 0.20868 0.22028 0.22172 Eigenvalues --- 0.22757 0.22942 0.23106 0.23728 0.23831 Eigenvalues --- 0.24219 0.24480 0.24638 0.24991 0.24995 Eigenvalues --- 0.25036 0.25348 0.25774 0.25825 0.26413 Eigenvalues --- 0.29242 0.29864 0.30652 0.31017 0.31517 Eigenvalues --- 0.33256 0.34008 0.34551 0.34945 0.35033 Eigenvalues --- 0.35065 0.35108 0.35339 0.35837 0.35948 Eigenvalues --- 0.35982 0.36000 0.36012 0.36027 0.36159 Eigenvalues --- 0.36390 0.36420 0.36507 0.36809 0.37921 Eigenvalues --- 0.38983 0.40094 0.41180 0.42170 0.42910 Eigenvalues --- 0.43250 0.44049 0.46104 0.46149 0.46717 Eigenvalues --- 0.47201 0.47448 0.47761 0.47868 0.48382 Eigenvalues --- 0.48843 0.49988 0.50028 0.52194 0.53172 Eigenvalues --- 0.53241 0.53774 0.54510 0.55935 0.60228 Eigenvalues --- 0.64633 0.67058 1.28686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.80919973D-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= 1.97913099D-03 Quartic linear search produced a step of -0.09244. Iteration 1 RMS(Cart)= 0.00004209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00001 -0.00001 2.53782 R5 2.65304 -0.00000 0.00000 -0.00001 -0.00001 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 0.00000 1.83628 R7 2.54826 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72387 R10 2.49211 -0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48990 R13 2.45873 0.00000 -0.00000 0.00001 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92478 0.00000 -0.00000 0.00001 0.00001 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00001 0.00000 2.86649 R23 2.88946 0.00000 -0.00000 0.00001 0.00000 2.88947 R24 2.83359 -0.00000 0.00000 -0.00000 -0.00000 2.83359 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05650 -0.00000 -0.00000 0.00000 0.00000 2.05650 R27 2.05689 0.00000 0.00000 -0.00000 -0.00000 2.05689 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64043 -0.00000 -0.00000 -0.00000 -0.00000 2.64043 R40 2.61236 0.00000 0.00000 0.00000 0.00000 2.61236 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61206 0.00000 -0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60834 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00001 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78400 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21710 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97231 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88409 0.00000 -0.00000 0.00001 0.00001 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89588 0.00000 0.00000 0.00000 0.00000 1.89588 A20 1.89916 -0.00000 0.00000 -0.00001 -0.00000 1.89916 A21 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92788 0.00000 -0.00000 0.00001 0.00001 1.92789 A23 1.86629 0.00000 -0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93930 -0.00000 0.00000 -0.00001 -0.00001 1.93929 A26 1.91413 -0.00000 0.00000 -0.00001 -0.00001 1.91413 A27 1.94113 0.00000 0.00000 -0.00000 -0.00000 1.94113 A28 1.91715 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 -0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 0.00000 0.00000 1.89458 A39 1.98554 -0.00000 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3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00001 0.00001 3.12171 D122 0.00182 -0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.573994D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901331 8.099934 6.702134 2 9 0 -1.709393 11.024720 3.033132 3 9 0 2.316080 9.186738 -0.079968 4 8 0 1.179747 8.318136 4.482469 5 7 0 1.080681 11.283666 4.984204 6 7 0 2.360998 11.070324 5.349811 7 7 0 2.169836 13.016243 4.216778 8 7 0 -0.477959 7.325381 6.511312 9 7 0 3.571146 4.011189 12.033530 10 6 0 2.970028 12.136318 4.868264 11 6 0 0.988175 12.440475 4.307556 12 6 0 0.046228 10.312537 5.238142 13 6 0 0.063988 9.133655 4.235447 14 6 0 -1.255432 8.315269 4.392901 15 6 0 -1.255282 7.085041 3.484881 16 6 0 -1.424479 7.891966 5.821412 17 6 0 -2.169765 7.374216 8.069823 18 6 0 -0.875839 7.028323 7.794887 19 6 0 2.817518 4.523142 11.316862 20 6 0 0.070065 6.386970 8.713324 21 6 0 -0.202944 6.285386 10.081259 22 6 0 0.691554 5.673574 10.937454 23 6 0 1.888496 5.153166 10.435162 24 6 0 2.174719 5.253113 9.071197 25 6 0 1.270515 5.864630 8.222962 26 6 0 0.188455 9.632098 2.808217 27 6 0 1.219102 9.180640 1.990425 28 6 0 1.312104 9.638335 0.689204 29 6 0 0.412593 10.539264 0.150862 30 6 0 -0.617437 11.000242 0.958812 31 6 0 -0.707430 10.540653 2.257212 32 1 0 4.028750 12.287015 4.998539 33 1 0 0.053859 12.812371 3.921177 34 1 0 1.008401 7.866760 5.325760 35 1 0 -2.084545 8.968631 4.122033 36 1 0 -2.727028 7.230116 8.979023 37 1 0 -1.115678 6.699238 10.485788 38 1 0 0.474599 5.601401 11.993167 39 1 0 3.099597 4.850533 8.684491 40 1 0 1.485405 5.937050 7.167347 41 1 0 1.940681 8.479227 2.377300 42 1 0 0.521445 10.872157 -0.870369 43 1 0 -1.345861 11.710494 0.596818 44 1 0 -0.908433 10.830226 5.203808 45 1 0 0.195480 9.918206 6.240523 46 1 0 -0.401455 6.452413 3.719511 47 1 0 -2.168028 6.508962 3.625511 48 1 0 -1.191282 7.382868 2.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625510 5.410546 0.000000 4 O 4.650776 4.215840 4.781375 0.000000 5 N 5.379949 3.414418 5.618644 3.009306 0.000000 6 N 6.192261 4.683713 5.747383 3.118040 1.348478 7 N 7.487577 4.518362 5.757475 4.808645 2.185640 8 N 2.551289 5.224871 7.397045 2.801742 4.519894 9 N 9.329231 12.573021 13.232472 9.015936 10.429972 10 C 7.357196 5.147848 5.797643 4.234673 2.076076 11 C 6.300996 3.302331 5.621432 4.130493 1.343360 12 C 3.965727 2.907143 5.890836 2.415273 1.441413 13 C 3.993275 2.857721 4.868012 1.403926 2.493361 14 C 2.843925 3.065318 5.789793 2.436827 3.823408 15 C 3.753691 3.991412 5.466252 2.906041 5.033205 16 C 1.732054 4.203550 7.105948 2.959119 4.298881 17 C 1.712433 6.237498 9.477717 4.997932 5.947289 18 C 2.538715 6.272186 8.767008 4.106235 5.462220 19 C 8.172783 11.462270 12.324297 7.987065 9.424640 20 C 3.975968 7.545845 9.497645 4.781311 6.237412 21 C 4.689601 8.625936 10.863418 6.114766 7.253307 22 C 6.060856 9.842643 11.677542 6.992773 8.189367 23 C 6.749917 10.109897 11.270337 6.778932 8.243091 24 C 6.283560 9.211732 9.961787 5.607206 7.366682 25 C 4.971298 7.901944 9.003791 4.474284 6.315975 26 C 5.201624 2.364701 3.614796 2.347823 2.873789 27 C 6.351857 3.614409 2.343059 2.637375 3.661229 28 C 7.501669 4.067617 1.342957 4.018619 4.605182 29 C 7.736381 3.611922 2.346459 4.927956 4.935755 30 C 6.827423 2.344306 3.601858 4.779092 4.378095 31 C 5.525183 1.356578 4.054270 3.667803 3.344532 32 H 8.274050 6.195361 6.191622 4.912753 3.114165 33 H 6.218837 2.663340 5.854231 4.666993 2.126342 34 H 4.151479 4.755550 5.716140 0.971719 3.434695 35 H 2.842305 2.356681 6.088504 3.347933 4.015144 36 H 2.443601 7.126585 10.551143 6.055219 6.847517 37 H 4.412090 8.637382 11.384191 6.627944 7.490554 38 H 6.755339 10.698806 12.728168 8.018009 9.043287 39 H 7.106298 9.653229 9.809807 5.776425 7.691121 40 H 4.913038 7.292658 7.985867 3.601607 5.789320 41 H 6.503317 4.498077 2.584504 2.244261 3.924338 42 H 8.760332 4.498582 2.585747 5.967349 5.895601 43 H 7.261578 2.556965 4.498577 5.743263 5.031844 44 H 3.697448 2.321895 6.404438 3.345358 2.051928 45 H 3.620695 3.891050 6.706757 2.572889 2.055821 46 H 4.226079 4.804978 5.412723 2.561880 5.209337 47 H 3.540414 4.577481 6.403771 3.900652 5.932787 48 H 4.648162 3.726056 4.680286 3.266304 5.181864 6 7 8 9 10 6 N 0.000000 7 N 2.259847 0.000000 8 N 4.840801 6.682935 0.000000 9 N 9.796322 12.006509 7.607496 0.000000 10 C 1.318769 1.356101 6.142747 10.849889 0.000000 11 C 2.201875 1.317601 5.759365 11.722426 2.081982 12 C 2.438210 3.586491 3.289200 9.915106 3.465775 13 C 3.204488 4.416948 2.956878 9.967442 4.226288 14 C 4.645919 5.819160 2.464145 10.010003 5.716721 15 C 5.695430 6.888125 3.133891 10.286999 6.729220 16 C 4.965299 6.461591 1.301107 8.866064 6.183422 17 C 6.448836 8.093859 2.300771 7.744610 7.703576 18 C 5.726541 7.611450 1.376269 6.844330 7.031887 19 C 8.870157 11.088888 6.465758 1.159165 9.978383 20 C 6.204465 8.281015 2.455566 5.378258 7.499952 21 C 7.201113 9.237243 3.728505 4.819448 8.454376 22 C 7.945672 10.063180 4.866925 3.500993 9.153883 23 C 7.816445 10.028730 5.071018 2.586542 8.995804 24 C 6.908209 9.155959 4.228949 3.502541 8.104053 25 C 6.045113 8.246445 2.849685 4.821677 7.312757 26 C 3.639799 4.166815 4.413385 11.320053 4.272243 27 C 4.019989 4.535680 5.173048 11.537733 4.481488 28 C 4.987187 4.958805 6.515445 12.863194 5.143265 29 C 5.577399 5.074938 7.181745 13.920848 5.598654 30 C 5.306304 4.737878 6.659904 13.749198 5.426268 31 C 4.388618 4.271663 5.337415 12.510655 4.784081 32 H 2.094070 2.144408 6.871443 10.871513 1.077299 33 H 3.224688 2.146229 6.090870 12.475671 3.139756 34 H 3.477486 5.394065 1.976839 8.150292 4.720848 35 H 5.068274 5.872980 3.315123 10.915807 6.011639 36 H 7.335283 8.951956 3.340207 7.704446 8.568874 37 H 7.587616 9.486813 4.073720 5.620269 8.821077 38 H 8.809188 10.877772 5.824964 3.481236 9.984816 39 H 7.095873 9.354343 4.862765 3.484669 8.225755 40 H 5.515488 7.699953 2.492518 5.633736 6.776490 41 H 3.965636 4.901092 4.926585 10.764040 4.542991 42 H 6.489520 5.761368 8.250312 14.929305 6.365969 43 H 6.061482 5.212410 7.413752 14.637439 6.087157 44 H 3.281485 3.902388 3.765477 10.640065 4.106206 45 H 2.609638 4.194217 2.692506 8.935709 3.808049 46 H 5.622644 7.067013 2.926103 9.532263 6.707705 47 H 6.655171 7.842918 3.442487 10.481973 7.720828 48 H 5.889297 6.796282 4.133864 11.228864 6.768228 11 12 13 14 15 11 C 0.000000 12 C 2.506267 0.000000 13 C 3.434294 1.547732 0.000000 14 C 4.696635 2.529393 1.560582 0.000000 15 C 5.864347 3.896740 2.549636 1.529039 0.000000 16 C 5.366712 2.891772 2.504518 1.499469 2.477727 17 C 7.056502 4.643573 4.773649 3.904016 4.684185 18 C 6.702791 4.263005 4.240909 3.657025 4.327048 19 C 10.731311 8.840134 8.887362 8.883152 9.191895 20 C 7.543119 5.242855 5.253161 4.913384 5.438792 21 C 8.522883 6.303635 6.508257 6.130708 6.727486 22 C 9.478105 7.376895 7.568547 7.321236 7.830916 23 C 9.563630 7.551297 7.590099 7.509468 7.869046 24 C 8.703926 6.694816 6.549677 6.559664 6.806452 25 C 7.658450 5.494716 5.295518 5.201482 5.506221 26 C 3.282461 2.527402 1.516879 2.515963 3.004955 27 C 4.006114 3.633799 2.525197 3.555850 3.570366 28 C 4.587961 4.769678 3.793196 4.696819 4.574560 29 C 4.606951 5.105492 4.333716 5.071820 5.082239 30 C 3.983258 4.384753 3.832078 4.405574 4.702837 31 C 3.269298 3.083177 2.547183 3.132699 3.707906 32 H 3.121876 4.451568 5.123019 6.638083 7.567873 33 H 1.077284 2.825531 3.692129 4.707515 5.891224 34 H 4.685724 2.629691 1.919823 2.489242 3.020626 35 H 4.640013 2.755354 2.157844 1.089807 2.154426 36 H 7.922952 5.584483 5.823637 4.937172 5.689699 37 H 8.692442 6.476399 6.810636 6.305106 7.012918 38 H 10.300743 8.246737 8.533911 8.253614 8.808212 39 H 9.012374 7.143800 6.881428 7.027689 7.141004 40 H 7.121811 4.993792 4.564510 4.567895 4.731787 41 H 4.508286 3.890295 2.720839 3.782151 3.658507 42 H 5.430319 6.152472 5.413041 6.115307 6.038809 43 H 4.444117 5.043222 4.676259 5.093719 5.453800 44 H 2.644483 1.086535 2.182127 2.665143 4.135387 45 H 3.275144 1.087446 2.157113 2.843986 4.210118 46 H 6.175254 4.172196 2.769818 2.157073 1.088250 47 H 6.753491 4.687290 3.498990 2.164362 1.088461 48 H 5.815298 4.236125 2.804475 2.165143 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424638 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716442 6.598854 5.685167 0.000000 20 C 3.586339 2.530926 1.466150 4.219095 0.000000 21 C 4.713761 3.016590 2.496446 3.708828 1.398606 22 C 5.964289 4.393477 3.764013 2.446868 2.417010 23 C 6.305832 5.195900 4.257794 1.427377 2.791718 24 C 5.520768 4.937244 3.753164 2.447255 2.417286 25 C 4.140112 3.760031 2.478763 3.710124 1.397990 26 C 3.835226 6.192231 5.725316 10.266959 6.739077 27 C 4.829665 7.190735 6.535520 10.546547 7.370363 28 C 6.072746 8.468954 7.879720 11.890273 8.746458 29 C 6.522129 8.910446 8.509870 12.909568 9.522323 30 C 5.827313 8.131683 7.910426 12.690191 9.049165 31 C 4.498135 6.778731 6.559776 11.432976 7.716149 32 H 7.052041 8.484691 7.715465 10.082957 8.017565 33 H 5.477843 7.192308 7.023189 11.447501 8.015654 34 H 2.482985 4.227674 3.217130 7.095491 3.813902 35 H 2.117258 4.258458 4.326156 9.775385 5.690982 36 H 3.479251 1.076081 2.206762 6.598120 2.933466 37 H 4.824351 2.720953 2.721537 4.571226 2.155255 38 H 6.851551 5.052541 4.635229 2.666327 3.396783 39 H 6.157499 5.874774 4.619335 2.667608 3.396989 40 H 3.755085 4.029910 2.675847 4.581717 2.143749 41 H 4.850885 7.107857 6.275999 9.815051 6.929787 42 H 7.579452 9.970217 9.581969 13.932356 10.590931 43 H 6.471764 8.679167 8.599759 13.561383 9.809303 44 H 3.046492 4.663583 4.601002 9.541040 5.746015 45 H 2.627845 3.925890 3.451839 7.858182 4.312784 46 H 2.745338 4.785588 4.143115 8.473702 5.016452 47 H 2.699545 4.527755 4.395814 9.378487 5.559657 48 H 3.427600 5.714364 5.376011 10.151336 6.476043 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398496 0.000000 24 C 2.781923 2.420637 1.397253 0.000000 25 C 2.408607 2.782115 2.404560 1.382404 0.000000 26 C 8.015661 9.055800 9.006735 7.895927 6.684619 27 C 8.710127 9.624300 9.379884 8.153282 7.059964 28 C 10.087038 11.005955 10.743960 9.499057 8.426155 29 C 10.820682 11.836525 11.702785 10.517645 9.367339 30 C 10.277194 11.386841 11.413554 10.326491 9.094325 31 C 8.920623 10.049488 10.131274 9.093693 7.833749 32 H 8.930892 9.494482 9.221137 8.336651 7.697519 33 H 8.978535 10.029817 10.220632 9.389523 8.261762 34 H 5.155859 6.033372 5.851851 4.713783 3.531432 35 H 6.800927 8.063132 8.378450 7.512698 6.140755 36 H 2.911776 4.236152 5.266605 5.286224 4.291449 37 H 1.080740 2.126517 3.379047 3.862519 3.392767 38 H 2.140629 1.080189 2.151138 3.398473 3.862281 39 H 3.862194 3.398810 2.150164 1.080283 2.141714 40 H 3.385667 3.861777 3.384608 2.137186 1.079696 41 H 8.292108 9.094408 8.717486 7.434436 6.438712 42 H 11.895435 12.902670 12.743262 11.538704 10.407935 43 H 10.986023 12.145955 12.257759 11.220845 9.958797 44 H 6.703941 7.875641 8.210901 7.454309 6.206469 45 H 5.301639 6.350130 6.570153 5.804584 4.638669 46 H 6.367036 7.341660 7.213314 6.059335 4.839633 47 H 6.751905 7.895543 8.041450 7.077577 5.777136 48 H 7.782816 8.869940 8.853328 7.735659 6.466045 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398509 1.382501 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377100 1.387893 0.000000 31 C 1.389851 2.373254 2.711336 2.385616 1.380277 32 H 5.156933 5.156786 5.741606 6.295331 6.289851 33 H 3.372082 4.274935 4.701419 4.417124 3.536956 34 H 3.182255 3.590979 4.972762 5.854642 5.615362 35 H 2.707919 3.937357 4.875453 4.946998 4.035569 36 H 7.235219 8.259357 9.530750 9.937007 9.109775 37 H 8.321509 9.153127 10.512158 11.130683 10.464710 38 H 10.034526 10.649887 12.032366 12.830687 12.332762 39 H 8.115954 8.191252 9.489088 10.602098 10.550895 40 H 5.859819 6.114926 7.462968 8.459455 8.282740 41 H 2.141284 1.078113 2.142034 3.396444 3.861553 42 H 3.896232 3.395894 2.140029 1.079620 2.158555 43 H 3.400609 3.862815 3.371521 2.159356 1.079861 44 H 2.894396 4.192060 5.170400 5.230873 4.258354 45 H 3.444216 4.433411 5.669419 6.125097 5.452348 46 H 3.359888 3.613747 4.719019 5.486373 5.324552 47 H 3.996869 4.613460 5.525051 5.914062 5.448598 48 H 2.664281 3.040382 3.797219 4.216014 3.950722 31 32 33 34 35 31 C 0.000000 32 H 5.744219 0.000000 33 H 2.917027 4.151683 0.000000 34 H 4.416985 5.363602 5.229060 0.000000 35 H 2.800938 7.010871 4.403118 3.497055 0.000000 36 H 7.760230 9.330435 8.029739 5.263562 5.198612 37 H 9.090247 9.370074 9.046122 5.700939 6.825410 38 H 10.980994 10.307970 10.831996 7.061949 8.935447 39 H 9.390465 8.351697 9.765068 4.975118 8.040527 40 H 7.078920 7.175960 7.736730 2.709753 5.586499 41 H 3.358033 5.072492 4.971900 3.152408 4.414301 42 H 3.376654 6.981911 5.190566 6.903734 5.944634 43 H 2.129092 6.970938 3.771567 6.532973 4.526656 44 H 2.967606 5.151713 2.549519 3.531466 2.453367 45 H 4.131519 4.674157 3.711551 2.388736 3.253952 46 H 4.352659 7.436748 6.379424 2.562833 3.053878 47 H 4.501124 8.583191 6.690080 3.850216 2.510672 48 H 3.199855 7.605670 5.764041 3.660760 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689157 2.450800 0.000000 39 H 6.300692 4.942764 4.289726 0.000000 40 H 4.764324 4.284694 4.941955 2.467359 0.000000 41 H 8.181108 8.846314 10.143775 7.368254 5.441921 42 H 10.992159 12.208838 13.901569 11.584566 9.481001 43 H 9.604310 11.088616 13.058020 11.499201 9.193508 44 H 5.524521 6.708750 8.680368 7.996011 5.790434 45 H 4.823511 5.486635 7.197613 6.331524 4.286318 46 H 5.803066 6.808344 8.363318 6.282867 3.964016 47 H 5.430712 6.943129 8.821837 7.489428 5.120475 48 H 6.718815 8.075270 9.859737 7.988726 5.621758 41 42 43 44 45 41 H 0.000000 42 H 4.276412 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651214 6.240347 4.710687 0.000000 45 H 4.476704 7.181995 6.118777 1.767818 0.000000 46 H 3.375664 6.438391 6.187935 4.650313 4.327072 47 H 4.724560 6.817894 6.074939 4.769793 4.903814 48 H 3.318902 5.105507 4.706278 4.427604 4.774522 46 47 48 46 H 0.000000 47 H 1.769976 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390740 0.0703791 0.0657031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2453108914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2054703169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000021 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3266. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1937 186. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000574 0.000002516 0.000000527 2 9 0.000002122 0.000003111 0.000001170 3 9 -0.000000121 -0.000001185 -0.000001190 4 8 -0.000001365 -0.000000983 -0.000000449 5 7 0.000004874 0.000000316 -0.000002567 6 7 0.000002691 -0.000001293 0.000002644 7 7 0.000005950 -0.000001542 -0.000001013 8 7 -0.000001789 0.000000683 0.000000035 9 7 -0.000003324 -0.000005242 -0.000002165 10 6 0.000003685 -0.000004793 -0.000000620 11 6 0.000002854 0.000001211 0.000004606 12 6 0.000001515 -0.000001813 -0.000000009 13 6 0.000000464 0.000001982 -0.000000739 14 6 -0.000001476 0.000000860 0.000000319 15 6 -0.000001484 0.000002864 0.000000743 16 6 0.000001414 0.000002467 0.000000187 17 6 -0.000000282 0.000002988 0.000000502 18 6 -0.000000859 0.000000091 -0.000000198 19 6 -0.000001704 -0.000005060 -0.000001953 20 6 -0.000000970 -0.000000730 -0.000000269 21 6 -0.000001124 -0.000000484 -0.000001407 22 6 -0.000000145 -0.000002416 -0.000000980 23 6 -0.000003386 -0.000002498 -0.000001512 24 6 -0.000002150 -0.000003455 -0.000000628 25 6 -0.000003132 -0.000001253 -0.000000702 26 6 0.000000325 0.000000464 0.000000469 27 6 -0.000000381 0.000000280 -0.000000736 28 6 -0.000001740 0.000000358 0.000002309 29 6 0.000000586 0.000001356 -0.000000033 30 6 0.000001620 0.000002150 0.000000342 31 6 0.000001372 0.000001877 0.000002001 32 1 0.000004112 -0.000003929 -0.000000442 33 1 0.000004085 0.000000113 0.000000969 34 1 -0.000000637 -0.000000826 -0.000000223 35 1 0.000000023 0.000003383 0.000001100 36 1 -0.000000167 0.000002865 0.000000722 37 1 -0.000000548 0.000000487 -0.000000030 38 1 -0.000001035 -0.000001904 -0.000000973 39 1 -0.000003408 -0.000004016 -0.000001758 40 1 -0.000002556 -0.000001698 -0.000001141 41 1 -0.000000936 -0.000001138 -0.000000886 42 1 0.000000400 0.000001507 0.000000687 43 1 0.000002013 0.000003276 0.000001390 44 1 0.000002515 0.000001749 0.000000882 45 1 0.000001958 0.000000309 0.000000620 46 1 -0.000003376 0.000001195 -0.000000383 47 1 -0.000003428 0.000003042 0.000000213 48 1 -0.000002481 0.000002755 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005950 RMS 0.000002038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001611 RMS 0.000000400 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= -1.06D-10 DEPred=-3.57D-10 R= 2.98D-01 Trust test= 2.98D-01 RLast= 2.54D-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 --- 0.00184 0.00255 0.00333 0.00542 0.00756 Eigenvalues --- 0.01060 0.01143 0.01348 0.01683 0.01748 Eigenvalues --- 0.01843 0.01877 0.01936 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02229 0.02237 Eigenvalues --- 0.02243 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02298 0.02310 0.02317 0.02321 0.02440 Eigenvalues --- 0.02486 0.02535 0.02648 0.03785 0.04551 Eigenvalues --- 0.04844 0.05001 0.05198 0.05454 0.05529 Eigenvalues --- 0.05625 0.05703 0.05982 0.06250 0.06808 Eigenvalues --- 0.07381 0.08123 0.08456 0.09639 0.12773 Eigenvalues --- 0.15532 0.15673 0.15763 0.15924 0.15985 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16017 0.16044 0.16151 0.16338 0.16992 Eigenvalues --- 0.19054 0.19589 0.21108 0.22043 0.22348 Eigenvalues --- 0.22861 0.23023 0.23151 0.23763 0.23843 Eigenvalues --- 0.24342 0.24569 0.24736 0.24978 0.24993 Eigenvalues --- 0.25039 0.25386 0.25695 0.25847 0.26454 Eigenvalues --- 0.29316 0.29786 0.30732 0.31057 0.31450 Eigenvalues --- 0.33269 0.34061 0.34657 0.34956 0.35031 Eigenvalues --- 0.35072 0.35137 0.35340 0.35843 0.35949 Eigenvalues --- 0.35975 0.35996 0.36014 0.36027 0.36148 Eigenvalues --- 0.36407 0.36413 0.36509 0.36767 0.38003 Eigenvalues --- 0.39106 0.40225 0.41186 0.42172 0.42903 Eigenvalues --- 0.43220 0.43907 0.46097 0.46141 0.46828 Eigenvalues --- 0.47217 0.47426 0.47737 0.47889 0.48313 Eigenvalues --- 0.48842 0.49721 0.50117 0.52393 0.52947 Eigenvalues --- 0.53296 0.53643 0.54514 0.56020 0.60255 Eigenvalues --- 0.64310 0.67113 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.91027027D-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= 1.84359047D-03 Quartic linear search produced a step of -0.41444. Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 0.00000 2.54826 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72387 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48990 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 -0.00000 0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 -0.00000 0.00000 0.00000 2.94908 R22 2.86649 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88947 -0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83359 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05650 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05689 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64043 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61236 0.00000 -0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60835 0.00000 -0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78400 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14984 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 -0.00000 0.00001 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89588 -0.00000 -0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A23 1.86630 -0.00000 -0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94113 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 -0.00000 -0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14916 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14846 0.00000 -0.00000 0.00000 0.00000 2.14846 A42 1.92932 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 -0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 -0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09582 0.00000 -0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A64 2.08149 -0.00000 -0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10287 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13523 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10379 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 -0.00000 0.00000 -0.00000 2.07443 A74 2.13954 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07441 0.00000 -0.00000 0.00000 0.00000 2.07441 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 0.00000 -0.00000 2.15145 A84 3.14078 -0.00000 -0.00001 0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 0.00000 -0.00000 3.14218 D1 0.00024 0.00000 0.00001 0.00000 0.00001 0.00025 D2 3.13358 0.00000 0.00001 0.00000 0.00001 3.13360 D3 0.00545 -0.00000 -0.00001 0.00000 -0.00001 0.00544 D4 -3.11883 -0.00000 -0.00000 -0.00000 -0.00001 -3.11884 D5 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D6 -0.87089 0.00000 0.00000 -0.00001 -0.00001 -0.87090 D7 -2.95279 -0.00000 0.00000 -0.00001 -0.00001 -2.95280 D8 0.00640 -0.00000 -0.00002 -0.00000 -0.00002 0.00638 D9 3.07649 -0.00000 -0.00002 -0.00000 -0.00002 3.07647 D10 -0.00831 0.00000 0.00002 0.00000 0.00003 -0.00828 D11 -3.13820 0.00000 0.00001 -0.00001 -0.00000 -3.13820 D12 -3.07248 0.00000 0.00002 0.00000 0.00002 -3.07245 D13 0.08082 -0.00000 0.00001 -0.00001 -0.00001 0.08081 D14 -1.36256 -0.00000 -0.00001 0.00001 0.00000 -1.36256 D15 2.78239 -0.00000 -0.00001 0.00001 0.00000 2.78239 D16 0.73448 0.00000 -0.00001 0.00002 0.00000 0.73449 D17 1.69328 0.00000 -0.00001 0.00001 0.00001 1.69328 D18 -0.44496 0.00000 -0.00001 0.00002 0.00001 -0.44496 D19 -2.49287 0.00000 -0.00001 0.00002 0.00001 -2.49286 D20 -0.00268 0.00000 0.00001 0.00000 0.00002 -0.00267 D21 3.13073 0.00000 0.00001 0.00000 0.00001 3.13074 D22 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D23 -3.13532 0.00000 0.00001 0.00000 0.00001 -3.13531 D24 0.00610 -0.00000 -0.00001 -0.00000 -0.00001 0.00609 D25 3.13534 0.00000 -0.00000 0.00002 0.00001 3.13536 D26 -0.00588 -0.00000 -0.00001 -0.00000 -0.00001 -0.00589 D27 -3.13923 -0.00000 -0.00001 -0.00000 -0.00001 -3.13924 D28 0.01032 -0.00000 -0.00000 0.00000 0.00000 0.01032 D29 -3.13966 0.00000 0.00000 0.00000 0.00001 -3.13965 D30 1.24182 0.00000 -0.00000 0.00000 0.00000 1.24182 D31 -2.92891 -0.00000 -0.00001 0.00000 -0.00000 -2.92892 D32 -0.81841 0.00000 -0.00000 0.00000 0.00000 -0.81841 D33 -2.93208 0.00000 -0.00000 0.00000 0.00000 -2.93208 D34 -0.81962 -0.00000 -0.00001 0.00000 -0.00000 -0.81963 D35 1.29088 0.00000 -0.00000 0.00000 0.00000 1.29088 D36 -0.84847 0.00000 0.00000 0.00000 0.00000 -0.84846 D37 1.26399 -0.00000 -0.00000 0.00000 -0.00000 1.26399 D38 -2.90869 0.00000 0.00000 0.00000 0.00000 -2.90869 D39 -0.97591 0.00000 0.00001 -0.00000 0.00001 -0.97590 D40 1.14915 0.00000 0.00001 0.00000 0.00001 1.14915 D41 -3.07120 -0.00000 0.00001 -0.00000 0.00000 -3.07120 D42 -3.08054 0.00000 0.00001 -0.00000 0.00001 -3.08053 D43 -0.95549 0.00000 0.00001 0.00000 0.00001 -0.95548 D44 1.10735 0.00000 0.00001 -0.00000 0.00001 1.10736 D45 1.07679 0.00000 0.00001 -0.00000 0.00000 1.07680 D46 -3.08134 0.00000 0.00000 0.00000 0.00001 -3.08133 D47 -1.01850 -0.00000 0.00000 -0.00000 0.00000 -1.01850 D48 0.08113 -0.00000 -0.00000 -0.00000 -0.00001 0.08113 D49 -3.06630 -0.00000 -0.00000 -0.00000 -0.00000 -3.06630 D50 2.17070 0.00000 -0.00000 -0.00000 -0.00000 2.17070 D51 -0.97674 0.00000 -0.00000 0.00000 -0.00000 -0.97674 D52 -2.00964 0.00000 0.00000 -0.00000 -0.00000 -2.00964 D53 1.12611 0.00000 0.00000 0.00000 0.00000 1.12611 D54 1.01887 -0.00000 0.00002 0.00001 0.00003 1.01890 D55 3.11366 -0.00000 0.00002 0.00001 0.00003 3.11369 D56 -1.07331 -0.00000 0.00002 0.00000 0.00003 -1.07329 D57 -1.10671 0.00000 0.00002 0.00000 0.00003 -1.10668 D58 0.98808 0.00000 0.00002 0.00001 0.00003 0.98811 D59 3.08429 0.00000 0.00003 0.00000 0.00003 3.08432 D60 3.09462 0.00000 0.00002 0.00000 0.00003 3.09465 D61 -1.09378 0.00000 0.00002 0.00001 0.00003 -1.09375 D62 1.00243 -0.00000 0.00003 0.00000 0.00003 1.00246 D63 2.29809 -0.00000 -0.00002 0.00001 -0.00001 2.29808 D64 -0.85251 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0.00000 0.00000 0.00000 -0.00422 D83 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D84 3.13800 -0.00000 0.00000 -0.00000 0.00000 3.13800 D85 0.00480 -0.00000 -0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D87 -3.12215 -0.00000 0.00000 -0.00000 -0.00000 -3.12215 D88 0.01181 0.00000 0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D90 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D91 0.00473 0.00000 0.00000 -0.00000 -0.00000 0.00473 D92 -3.13453 0.00000 0.00000 -0.00000 0.00000 -3.13453 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00253 0.00000 -0.00000 0.00000 0.00000 0.00254 D95 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D97 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.596195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901327 8.099929 6.702122 2 9 0 -1.709395 11.024718 3.033144 3 9 0 2.316079 9.186773 -0.079977 4 8 0 1.179744 8.318119 4.482451 5 7 0 1.080683 11.283650 4.984215 6 7 0 2.361000 11.070300 5.349818 7 7 0 2.169840 13.016225 4.216791 8 7 0 -0.477959 7.325362 6.511300 9 7 0 3.571143 4.011218 12.033552 10 6 0 2.970034 12.136289 4.868261 11 6 0 0.988174 12.440470 4.307587 12 6 0 0.046230 10.312515 5.238143 13 6 0 0.063987 9.133643 4.235437 14 6 0 -1.255433 8.315253 4.392889 15 6 0 -1.255284 7.085028 3.484868 16 6 0 -1.424476 7.891950 5.821399 17 6 0 -2.169758 7.374230 8.069818 18 6 0 -0.875836 7.028322 7.794880 19 6 0 2.817517 4.523163 11.316876 20 6 0 0.070067 6.386976 8.713323 21 6 0 -0.202943 6.285399 10.081258 22 6 0 0.691555 5.673593 10.937458 23 6 0 1.888496 5.153181 10.435171 24 6 0 2.174721 5.253120 9.071206 25 6 0 1.270517 5.864633 8.222967 26 6 0 0.188452 9.632097 2.808213 27 6 0 1.219100 9.180649 1.990415 28 6 0 1.312099 9.638359 0.689200 29 6 0 0.412587 10.539290 0.150866 30 6 0 -0.617443 11.000259 0.958821 31 6 0 -0.707432 10.540658 2.257218 32 1 0 4.028758 12.286979 4.998524 33 1 0 0.053855 12.812367 3.921216 34 1 0 1.008403 7.866740 5.325741 35 1 0 -2.084547 8.968616 4.122025 36 1 0 -2.727017 7.230149 8.979023 37 1 0 -1.115678 6.699253 10.485783 38 1 0 0.474599 5.601426 11.993171 39 1 0 3.099598 4.850537 8.684504 40 1 0 1.485407 5.937047 7.167352 41 1 0 1.940682 8.479234 2.377279 42 1 0 0.521436 10.872193 -0.870362 43 1 0 -1.345869 11.710513 0.596835 44 1 0 -0.908431 10.830205 5.203816 45 1 0 0.195485 9.918177 6.240520 46 1 0 -0.401474 6.452383 3.719510 47 1 0 -2.168043 6.508964 3.625476 48 1 0 -1.191259 7.382860 2.439852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841124 0.000000 3 F 8.625509 5.410545 0.000000 4 O 4.650772 4.215838 4.781377 0.000000 5 N 5.379934 3.414419 5.618641 3.009311 0.000000 6 N 6.192246 4.683713 5.747379 3.118043 1.348479 7 N 7.487561 4.518361 5.757456 4.808645 2.185639 8 N 2.551289 5.224867 7.397056 2.801745 4.519889 9 N 9.329232 12.573011 13.232503 9.015947 10.429948 10 C 7.357181 5.147844 5.797616 4.234667 2.076074 11 C 6.300976 3.302338 5.621440 4.130503 1.343360 12 C 3.965711 2.907141 5.890832 2.415273 1.441414 13 C 3.993268 2.857719 4.868011 1.403926 2.493365 14 C 2.843921 3.065320 5.789798 2.436825 3.823412 15 C 3.753692 3.991419 5.466267 2.906036 5.033211 16 C 1.732055 4.203543 7.105952 2.959116 4.298875 17 C 1.712432 6.237473 9.477721 4.997929 5.947258 18 C 2.538716 6.272171 8.767018 4.106236 5.462200 19 C 8.172784 11.462258 12.324324 7.987075 9.424616 20 C 3.975968 7.545831 9.497660 4.781315 6.237388 21 C 4.689601 8.625917 10.863431 6.114770 7.253279 22 C 6.060857 9.842625 11.677559 6.992779 8.189338 23 C 6.749917 10.109884 11.270360 6.778941 8.243066 24 C 6.283561 9.211725 9.961814 5.607216 7.366662 25 C 4.971298 7.901937 9.003815 4.474292 6.315956 26 C 5.201615 2.364701 3.614795 2.347823 2.873793 27 C 6.351854 3.614409 2.343058 2.637376 3.661230 28 C 7.501663 4.067615 1.342958 4.018620 4.605180 29 C 7.736373 3.611921 2.346460 4.927958 4.935756 30 C 6.827410 2.344306 3.601858 4.779092 4.378097 31 C 5.525169 1.356578 4.054270 3.667803 3.344534 32 H 8.274038 6.195355 6.191584 4.912745 3.114164 33 H 6.218811 2.663346 5.854241 4.666999 2.126340 34 H 4.151480 4.755549 5.716143 0.971719 3.434696 35 H 2.842296 2.356683 6.088507 3.347932 4.015151 36 H 2.443600 7.126555 10.551145 6.055214 6.847477 37 H 4.412089 8.637359 11.384199 6.627947 7.490524 38 H 6.755338 10.698785 12.728183 8.018015 9.043255 39 H 7.106299 9.653226 9.809840 5.776435 7.691105 40 H 4.913038 7.292656 7.985894 3.601614 5.789305 41 H 6.503321 4.498078 2.584500 2.244266 3.924342 42 H 8.760323 4.498581 2.585748 5.967351 5.895602 43 H 7.261562 2.556965 4.498578 5.743263 5.031845 44 H 3.697426 2.321894 6.404436 3.345358 2.051929 45 H 3.620683 3.891048 6.706754 2.572890 2.055820 46 H 4.226067 4.804997 5.412770 2.561894 5.209358 47 H 3.540427 4.577471 6.403779 3.900657 5.932792 48 H 4.648168 3.726069 4.680283 3.266279 5.181859 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840795 6.682929 0.000000 9 N 9.796295 12.006480 7.607499 0.000000 10 C 1.318768 1.356101 6.142739 10.849862 0.000000 11 C 2.201876 1.317602 5.759359 11.722395 2.081982 12 C 2.438210 3.586492 3.289192 9.915087 3.465774 13 C 3.204489 4.416945 2.956880 9.967446 4.226281 14 C 4.645921 5.819161 2.464146 10.010009 5.716717 15 C 5.695432 6.888126 3.133894 10.287016 6.729214 16 C 4.965293 6.461584 1.301107 8.866066 6.183413 17 C 6.448807 8.093827 2.300771 7.744610 7.703547 18 C 5.726520 7.611429 1.376269 6.844331 7.031866 19 C 8.870130 11.088860 6.465760 1.159165 9.978356 20 C 6.204440 8.280990 2.455566 5.378260 7.499927 21 C 7.201084 9.237212 3.728506 4.819448 8.454349 22 C 7.945642 10.063148 4.866927 3.500991 9.153854 23 C 7.816418 10.028702 5.071020 2.586542 8.995777 24 C 6.908185 9.155936 4.228950 3.502543 8.104028 25 C 6.045090 8.246423 2.849685 4.821679 7.312733 26 C 3.639801 4.166810 4.413388 11.320060 4.272232 27 C 4.019988 4.535669 5.173056 11.537752 4.481470 28 C 4.987184 4.958789 6.515452 12.863216 5.143243 29 C 5.577400 5.074927 7.181750 13.920864 5.598639 30 C 5.306305 4.737872 6.659905 13.749203 5.426257 31 C 4.388618 4.271657 5.337415 12.510655 4.784071 32 H 2.094070 2.144407 6.871436 10.871488 1.077299 33 H 3.224689 2.146233 6.090861 12.475638 3.139757 34 H 3.477485 5.394062 1.976844 8.150301 4.720840 35 H 5.068278 5.872983 3.315123 10.915809 6.011639 36 H 7.335244 8.951913 3.340207 7.704445 8.568836 37 H 7.587588 9.486782 4.073722 5.620268 8.821051 38 H 8.809156 10.877737 5.824966 3.481232 9.984786 39 H 7.095852 9.354324 4.862766 3.484672 8.225732 40 H 5.515468 7.699937 2.492515 5.633739 6.776469 41 H 3.965637 4.901082 4.926599 10.764068 4.542973 42 H 6.489520 5.761356 8.250318 14.929323 6.365953 43 H 6.061484 5.212405 7.413752 14.637440 6.087149 44 H 3.281485 3.902391 3.765467 10.640041 4.106207 45 H 2.609635 4.194218 2.692496 8.935684 3.808049 46 H 5.622662 7.067034 2.926096 9.532275 6.707717 47 H 6.655176 7.842916 3.442509 10.482020 7.720824 48 H 5.889284 6.796271 4.133860 11.228870 6.768206 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434302 1.547732 0.000000 14 C 4.696643 2.529394 1.560584 0.000000 15 C 5.864361 3.896741 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056465 4.643545 4.773639 3.904014 4.684193 18 C 6.702768 4.262985 4.240906 3.657025 4.327055 19 C 10.731281 8.840115 8.887364 8.883157 9.191911 20 C 7.543091 5.242834 5.253159 4.913386 5.438803 21 C 8.522847 6.303611 6.508254 6.130709 6.727495 22 C 9.478069 7.376872 7.568545 7.321238 7.830928 23 C 9.563600 7.551276 7.590100 7.509472 7.869060 24 C 8.703904 6.694798 6.549681 6.559669 6.806467 25 C 7.658430 5.494698 5.295520 5.201486 5.506235 26 C 3.282473 2.527401 1.516878 2.515965 3.004963 27 C 4.006125 3.633797 2.525197 3.555854 3.570377 28 C 4.587971 4.769674 3.793194 4.696822 4.574573 29 C 4.606964 5.105491 4.333715 5.071823 5.082253 30 C 3.983270 4.384751 3.832076 4.405576 4.702849 31 C 3.269308 3.083175 2.547180 3.132701 3.707916 32 H 3.121876 4.451568 5.123010 6.638077 7.567863 33 H 1.077284 2.825530 3.692134 4.707520 5.891236 34 H 4.685728 2.629690 1.919825 2.489243 3.020624 35 H 4.640023 2.755358 2.157845 1.089807 2.154425 36 H 7.922903 5.584448 5.823625 4.937170 5.689710 37 H 8.692403 6.476374 6.810631 6.305105 7.012926 38 H 10.300702 8.246712 8.533908 8.253615 8.808223 39 H 9.012358 7.143785 6.881433 7.027696 7.141019 40 H 7.121798 4.993776 4.564514 4.567901 4.731801 41 H 4.508298 3.890297 2.720842 3.782158 3.658519 42 H 5.430330 6.152470 5.413040 6.115310 6.038823 43 H 4.444127 5.043221 4.676257 5.093721 5.453811 44 H 2.644482 1.086535 2.182127 2.665145 4.135389 45 H 3.275141 1.087446 2.157115 2.843988 4.210117 46 H 6.175284 4.172206 2.769836 2.157074 1.088250 47 H 6.753498 4.687291 3.498993 2.164361 1.088462 48 H 5.815305 4.236118 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716444 6.598855 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713761 3.016588 2.496446 3.708829 1.398606 22 C 5.964290 4.393477 3.764014 2.446868 2.417010 23 C 6.305833 5.195900 4.257795 1.427378 2.791719 24 C 5.520769 4.937244 3.753165 2.447256 2.417287 25 C 4.140113 3.760031 2.478763 3.710125 1.397989 26 C 3.835224 6.192222 5.725314 10.266964 6.739077 27 C 4.829667 7.190734 6.535526 10.546564 7.370372 28 C 6.072747 8.468951 7.879724 11.890291 8.746467 29 C 6.522129 8.910439 8.509871 12.909581 9.522327 30 C 5.827311 8.131669 7.910421 12.690194 9.049163 31 C 4.498132 6.778715 6.559769 11.432975 7.716143 32 H 7.052033 8.484666 7.715448 10.082932 8.017544 33 H 5.477834 7.192266 7.023161 11.447469 8.015623 34 H 2.482985 4.227675 3.217134 7.095499 3.813907 35 H 2.117257 4.258450 4.326152 9.775386 5.690979 36 H 3.479250 1.076081 2.206762 6.598120 2.933465 37 H 4.824351 2.720950 2.721538 4.571226 2.155255 38 H 6.851551 5.052540 4.635229 2.666326 3.396783 39 H 6.157500 5.874775 4.619335 2.667607 3.396989 40 H 3.755084 4.029910 2.675845 4.581718 2.143747 41 H 4.850892 7.107865 6.276012 9.815077 6.929805 42 H 7.579452 9.970210 9.581970 13.932371 10.590936 43 H 6.471760 8.679148 8.599750 13.561382 9.809297 44 H 3.046482 4.663548 4.600978 9.541016 5.745989 45 H 2.627838 3.925859 3.451815 7.858157 4.312756 46 H 2.745328 4.785583 4.143111 8.473710 5.016453 47 H 2.699559 4.527787 4.395846 9.378532 5.559695 48 H 3.427598 5.714373 5.376014 10.151341 6.476046 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006738 7.895935 6.684625 27 C 8.710133 9.624309 9.379899 8.153300 7.059980 28 C 10.087044 11.005964 10.743975 9.499077 8.426172 29 C 10.820682 11.836529 11.702796 10.517661 9.367352 30 C 10.277186 11.386836 11.413556 10.326498 9.094331 31 C 8.920613 10.049480 10.131271 9.093695 7.833750 32 H 8.930870 9.494458 9.221113 8.336628 7.697496 33 H 8.978495 10.029777 10.220600 9.389499 8.261740 34 H 5.155865 6.033378 5.851858 4.713790 3.531438 35 H 6.800922 8.063129 8.378450 7.512700 6.140756 36 H 2.911773 4.236150 5.266604 5.286225 4.291449 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292124 9.094427 8.717510 7.434463 6.438736 42 H 11.895435 12.902674 12.743274 11.538722 10.407949 43 H 10.986010 12.145945 12.257756 11.220848 9.958799 44 H 6.703911 7.875612 8.210876 7.454288 6.206448 45 H 5.301612 6.350103 6.570127 5.804560 4.638643 46 H 6.367035 7.341662 7.213320 6.059345 4.839641 47 H 6.751942 7.895583 8.041493 7.077621 5.777178 48 H 7.782820 8.869944 8.853332 7.735662 6.466048 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156919 5.156761 5.741576 6.295308 6.289835 33 H 3.372093 4.274946 4.701429 4.417138 3.536970 34 H 3.182256 3.590982 4.972764 5.854644 5.615363 35 H 2.707921 3.937359 4.875454 4.946999 4.035570 36 H 7.235207 8.259354 9.530745 9.936996 9.109757 37 H 8.321504 9.153131 10.512159 11.130678 10.464697 38 H 10.034523 10.649894 12.032373 12.830687 12.332754 39 H 8.115965 8.191274 9.489113 10.602119 10.550907 40 H 5.859828 6.114945 7.462988 8.459472 8.282750 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192060 5.170397 5.230872 4.258353 45 H 3.444216 4.433411 5.669416 6.125097 5.452348 46 H 3.359920 3.613788 4.719063 5.486413 5.324586 47 H 3.996868 4.613466 5.525054 5.914059 5.448590 48 H 2.664275 3.040373 3.797217 4.216021 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744205 0.000000 33 H 2.917038 4.151684 0.000000 34 H 4.416985 5.363593 5.229062 0.000000 35 H 2.800940 7.010869 4.403126 3.497056 0.000000 36 H 7.760209 9.330402 8.029684 5.263562 5.198603 37 H 9.090233 9.370054 9.046078 5.700946 6.825404 38 H 10.980982 10.307946 10.831951 7.061955 8.935442 39 H 9.390471 8.351674 9.765050 4.975124 8.040531 40 H 7.078926 7.175938 7.736716 2.709756 5.586501 41 H 3.358034 5.072466 4.971911 3.152415 4.414306 42 H 3.376654 6.981887 5.190580 6.903737 5.944635 43 H 2.129093 6.970925 3.771580 6.532973 4.526655 44 H 2.967604 5.151715 2.549515 3.531465 2.453372 45 H 4.131517 4.674159 3.711546 2.388734 3.253957 46 H 4.352688 7.436756 6.379452 2.562837 3.053879 47 H 4.501118 8.583185 6.690081 3.850229 2.510660 48 H 3.199864 7.605640 5.764053 3.660739 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689154 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764324 4.284693 4.941954 2.467360 0.000000 41 H 8.181115 8.846327 10.143793 7.368284 5.441947 42 H 10.992148 12.208833 13.901570 11.584590 9.481021 43 H 9.604286 11.088598 13.058006 11.499210 9.193516 44 H 5.524477 6.708718 8.680337 7.995994 5.790418 45 H 4.823475 5.486609 7.197585 6.331501 4.286294 46 H 5.803064 6.808339 8.363318 6.282879 3.964026 47 H 5.430748 6.943162 8.821876 7.489472 5.120515 48 H 6.718827 8.075274 9.859741 7.988729 5.621759 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240346 4.710686 0.000000 45 H 4.476707 7.181994 6.118776 1.767818 0.000000 46 H 3.375707 6.438432 6.187965 4.650322 4.327075 47 H 4.724572 6.817890 6.074928 4.769790 4.903820 48 H 3.318885 5.105515 4.706293 4.427604 4.774513 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703792 0.0657031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2460628807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2062222983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000026 0.000001 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2831 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000143 0.000003321 0.000000849 2 9 0.000002087 0.000003057 0.000001238 3 9 -0.000000885 -0.000000923 -0.000000681 4 8 -0.000000874 -0.000000915 -0.000000656 5 7 0.000003317 -0.000000502 0.000000180 6 7 0.000002714 -0.000002427 -0.000000314 7 7 0.000005133 -0.000001594 0.000000317 8 7 -0.000001210 0.000000966 0.000000273 9 7 -0.000003242 -0.000005376 -0.000002297 10 6 0.000003870 -0.000002991 0.000000273 11 6 0.000004095 -0.000000357 0.000001399 12 6 0.000001667 -0.000000080 0.000000754 13 6 0.000000716 0.000000666 0.000000237 14 6 -0.000000929 0.000001793 0.000000491 15 6 -0.000002144 0.000002579 0.000000238 16 6 0.000000086 0.000002011 0.000000295 17 6 -0.000000482 0.000002182 0.000000544 18 6 -0.000000886 0.000000672 -0.000000092 19 6 -0.000002020 -0.000004723 -0.000001863 20 6 -0.000001246 -0.000000671 -0.000000457 21 6 -0.000001054 -0.000000580 -0.000000590 22 6 -0.000001245 -0.000001946 -0.000000963 23 6 -0.000002626 -0.000002919 -0.000001426 24 6 -0.000002432 -0.000003156 -0.000001331 25 6 -0.000002437 -0.000001664 -0.000000940 26 6 0.000000225 0.000000902 0.000000468 27 6 -0.000000351 -0.000000077 -0.000000224 28 6 -0.000000599 0.000000132 0.000000509 29 6 0.000000513 0.000001409 0.000000318 30 6 0.000001420 0.000002236 0.000000856 31 6 0.000001187 0.000002014 0.000001215 32 1 0.000004188 -0.000004025 -0.000000308 33 1 0.000004388 0.000000534 0.000001162 34 1 -0.000000821 -0.000000573 -0.000000426 35 1 0.000000069 0.000003330 0.000000968 36 1 -0.000000294 0.000002639 0.000000691 37 1 -0.000000430 0.000000381 -0.000000001 38 1 -0.000001132 -0.000001907 -0.000000826 39 1 -0.000003180 -0.000004054 -0.000001895 40 1 -0.000002402 -0.000001770 -0.000001082 41 1 -0.000001032 -0.000001089 -0.000000611 42 1 0.000000516 0.000001459 0.000000597 43 1 0.000002029 0.000003231 0.000001425 44 1 0.000002559 0.000001612 0.000000905 45 1 0.000001811 0.000000017 0.000000527 46 1 -0.000003016 0.000001297 -0.000000302 47 1 -0.000003056 0.000003285 0.000000314 48 1 -0.000002419 0.000002592 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005376 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000109 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= -1.94D-10 DEPred=-1.60D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.15D-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 --- 0.00207 0.00264 0.00340 0.00524 0.00718 Eigenvalues --- 0.00971 0.01122 0.01363 0.01683 0.01756 Eigenvalues --- 0.01844 0.01878 0.01931 0.02112 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02229 0.02241 Eigenvalues --- 0.02246 0.02255 0.02261 0.02265 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02321 0.02474 Eigenvalues --- 0.02482 0.02538 0.02647 0.03792 0.04551 Eigenvalues --- 0.04964 0.05012 0.05314 0.05444 0.05595 Eigenvalues --- 0.05702 0.05787 0.06009 0.06307 0.06788 Eigenvalues --- 0.07444 0.08079 0.08416 0.09599 0.12797 Eigenvalues --- 0.15187 0.15701 0.15759 0.15910 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16016 0.16029 0.16121 0.16379 0.17032 Eigenvalues --- 0.19104 0.19624 0.20843 0.22034 0.22300 Eigenvalues --- 0.22880 0.23122 0.23200 0.23841 0.23943 Eigenvalues --- 0.24217 0.24461 0.24625 0.24991 0.25000 Eigenvalues --- 0.25042 0.25398 0.25751 0.25922 0.26344 Eigenvalues --- 0.29293 0.29896 0.30565 0.31022 0.31587 Eigenvalues --- 0.33342 0.34218 0.34666 0.34937 0.35027 Eigenvalues --- 0.35047 0.35124 0.35343 0.35841 0.35947 Eigenvalues --- 0.35968 0.35996 0.36016 0.36030 0.36158 Eigenvalues --- 0.36409 0.36416 0.36516 0.36814 0.38034 Eigenvalues --- 0.39052 0.40232 0.41286 0.42181 0.42900 Eigenvalues --- 0.43244 0.43794 0.46112 0.46199 0.46713 Eigenvalues --- 0.47026 0.47273 0.47630 0.47871 0.48245 Eigenvalues --- 0.48843 0.49477 0.50054 0.52383 0.52763 Eigenvalues --- 0.53267 0.53548 0.54643 0.56028 0.60307 Eigenvalues --- 0.64376 0.67244 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.52222516D-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= 2.06955032D-03 Quartic linear search produced a step of 0.03171. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56177 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92789 -0.00000 -0.00000 -0.00000 -0.00000 1.92789 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 -0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 -0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89458 -0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.004025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901342 8.099883 6.702106 2 9 0 -1.709385 11.024734 3.033156 3 9 0 2.316055 9.186759 -0.079991 4 8 0 1.179739 8.318107 4.482440 5 7 0 1.080704 11.283640 4.984213 6 7 0 2.361021 11.070278 5.349805 7 7 0 2.169868 13.016212 4.216793 8 7 0 -0.477954 7.325376 6.511305 9 7 0 3.571148 4.011256 12.033576 10 6 0 2.970060 12.136265 4.868252 11 6 0 0.988197 12.440467 4.307597 12 6 0 0.046244 10.312512 5.238144 13 6 0 0.063988 9.133641 4.235435 14 6 0 -1.255437 8.315261 4.392891 15 6 0 -1.255305 7.085042 3.484861 16 6 0 -1.424476 7.891950 5.821400 17 6 0 -2.169773 7.374187 8.069803 18 6 0 -0.875840 7.028311 7.794877 19 6 0 2.817523 4.523193 11.316894 20 6 0 0.070066 6.386976 8.713325 21 6 0 -0.202965 6.285367 10.081253 22 6 0 0.691535 5.673571 10.937458 23 6 0 1.888500 5.153201 10.435183 24 6 0 2.174746 5.253173 9.071225 25 6 0 1.270540 5.864676 8.222981 26 6 0 0.188449 9.632098 2.808211 27 6 0 1.219088 9.180642 1.990407 28 6 0 1.312084 9.638353 0.689192 29 6 0 0.412575 10.539292 0.150864 30 6 0 -0.617446 11.000268 0.958827 31 6 0 -0.707431 10.540666 2.257224 32 1 0 4.028786 12.286947 4.998507 33 1 0 0.053878 12.812370 3.921234 34 1 0 1.008402 7.866736 5.325735 35 1 0 -2.084547 8.968633 4.122037 36 1 0 -2.727039 7.230085 8.979001 37 1 0 -1.115719 6.699187 10.485769 38 1 0 0.474562 5.601378 11.993166 39 1 0 3.099641 4.850623 8.684532 40 1 0 1.485447 5.937115 7.167371 41 1 0 1.940666 8.479219 2.377265 42 1 0 0.521420 10.872195 -0.870364 43 1 0 -1.345868 11.710529 0.596845 44 1 0 -0.908413 10.830210 5.203821 45 1 0 0.195499 9.918171 6.240520 46 1 0 -0.401492 6.452395 3.719483 47 1 0 -2.168063 6.508979 3.625481 48 1 0 -1.191299 7.382884 2.439846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625507 5.410546 0.000000 4 O 4.650781 4.215838 4.781375 0.000000 5 N 5.379977 3.414418 5.618644 3.009314 0.000000 6 N 6.192288 4.683710 5.747377 3.118043 1.348478 7 N 7.487606 4.518361 5.757468 4.808650 2.185640 8 N 2.551289 5.224863 7.397055 2.801742 4.519876 9 N 9.329232 12.573005 13.232520 9.015956 10.429928 10 C 7.357225 5.147842 5.797621 4.234670 2.076074 11 C 6.301020 3.302340 5.621454 4.130509 1.343359 12 C 3.965750 2.907140 5.890833 2.415274 1.441415 13 C 3.993283 2.857719 4.868010 1.403926 2.493366 14 C 2.843918 3.065321 5.789796 2.436824 3.823413 15 C 3.753666 3.991415 5.466260 2.906037 5.033211 16 C 1.732055 4.203547 7.105949 2.959115 4.298880 17 C 1.712432 6.237489 9.477722 4.997938 5.947292 18 C 2.538715 6.272175 8.767020 4.106241 5.462208 19 C 8.172784 11.462253 12.324338 7.987082 9.424597 20 C 3.975968 7.545831 9.497666 4.781321 6.237386 21 C 4.689599 8.625924 10.863444 6.114786 7.253299 22 C 6.060855 9.842630 11.677574 6.992794 8.189350 23 C 6.749917 10.109880 11.270372 6.778947 8.243051 24 C 6.283562 9.211713 9.961818 5.607210 7.366622 25 C 4.971299 7.901926 9.003814 4.474284 6.315918 26 C 5.201625 2.364701 3.614795 2.347822 2.873794 27 C 6.351858 3.614409 2.343058 2.637375 3.661233 28 C 7.501665 4.067615 1.342959 4.018618 4.605183 29 C 7.736377 3.611921 2.346460 4.927956 4.935758 30 C 6.827421 2.344306 3.601858 4.779091 4.378098 31 C 5.525183 1.356578 4.054270 3.667801 3.344534 32 H 8.274082 6.195352 6.191588 4.912747 3.114164 33 H 6.218852 2.663347 5.854255 4.667003 2.126338 34 H 4.151488 4.755548 5.716143 0.971719 3.434690 35 H 2.842294 2.356684 6.088507 3.347930 4.015149 36 H 2.443600 7.126573 10.551147 6.055226 6.847520 37 H 4.412087 8.637375 11.384216 6.627970 7.490568 38 H 6.755336 10.698793 12.728203 8.018035 9.043280 39 H 7.106300 9.653208 9.809839 5.776421 7.691045 40 H 4.913040 7.292637 7.985885 3.601588 5.789242 41 H 6.503322 4.498079 2.584499 2.244266 3.924346 42 H 8.760326 4.498581 2.585749 5.967349 5.895605 43 H 7.261575 2.556965 4.498578 5.743262 5.031846 44 H 3.697473 2.321892 6.404435 3.345359 2.051929 45 H 3.620726 3.891047 6.706756 2.572893 2.055821 46 H 4.226051 4.804989 5.412745 2.561889 5.209354 47 H 3.540381 4.577475 6.403776 3.900654 5.932792 48 H 4.648139 3.726058 4.680286 3.266290 5.181862 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840780 6.682916 0.000000 9 N 9.796274 12.006453 7.607502 0.000000 10 C 1.318768 1.356102 6.142725 10.849836 0.000000 11 C 2.201876 1.317602 5.759347 11.722370 2.081982 12 C 2.438211 3.586493 3.289179 9.915073 3.465775 13 C 3.204488 4.416949 2.956875 9.967447 4.226282 14 C 4.645920 5.819164 2.464149 10.010017 5.716718 15 C 5.695431 6.888128 3.133912 10.287047 6.729215 16 C 4.965296 6.461589 1.301107 8.866069 6.183417 17 C 6.448843 8.093863 2.300771 7.744609 7.703583 18 C 5.726530 7.611438 1.376269 6.844332 7.031875 19 C 8.870111 11.088836 6.465762 1.159165 9.978333 20 C 6.204439 8.280987 2.455567 5.378260 7.499925 21 C 7.201111 9.237235 3.728507 4.819448 8.454376 22 C 7.945659 10.063160 4.866929 3.500990 9.153871 23 C 7.816403 10.028683 5.071022 2.586543 8.995759 24 C 6.908138 9.155889 4.228952 3.502545 8.103978 25 C 6.045046 8.246381 2.849686 4.821680 7.312687 26 C 3.639798 4.166816 4.413385 11.320065 4.272234 27 C 4.019986 4.535678 5.173054 11.537764 4.481473 28 C 4.987182 4.958800 6.515451 12.863228 5.143247 29 C 5.577398 5.074938 7.181749 13.920872 5.598643 30 C 5.306303 4.737879 6.659903 13.749206 5.426259 31 C 4.388615 4.271661 5.337411 12.510655 4.784071 32 H 2.094071 2.144407 6.871423 10.871462 1.077299 33 H 3.224688 2.146234 6.090847 12.475612 3.139757 34 H 3.477476 5.394058 1.976842 8.150308 4.720834 35 H 5.068274 5.872983 3.315122 10.915811 6.011637 36 H 7.335291 8.951960 3.340207 7.704444 8.568885 37 H 7.587641 9.486831 4.073723 5.620267 8.821106 38 H 8.809190 10.877766 5.824968 3.481230 9.984821 39 H 7.095779 9.354251 4.862767 3.484674 8.225653 40 H 5.515391 7.699868 2.492516 5.633740 6.776392 41 H 3.965637 4.901092 4.926598 10.764084 4.542979 42 H 6.489520 5.761367 8.250316 14.929333 6.365958 43 H 6.061482 5.212411 7.413749 14.637440 6.087150 44 H 3.281485 3.902390 3.765457 10.640026 4.106207 45 H 2.609638 4.194218 2.692480 8.935667 3.808050 46 H 5.622657 7.067030 2.926126 9.532322 6.707713 47 H 6.655174 7.842919 3.442522 10.482043 7.720825 48 H 5.889288 6.796277 4.133878 11.228910 6.768212 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434307 1.547732 0.000000 14 C 4.696647 2.529394 1.560584 0.000000 15 C 5.864364 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891768 2.504517 1.499468 2.477727 17 C 7.056497 4.643574 4.773651 3.904013 4.684181 18 C 6.702774 4.262992 4.240911 3.657027 4.327061 19 C 10.731258 8.840102 8.887365 8.883164 9.191939 20 C 7.543086 5.242831 5.253162 4.913389 5.438818 21 C 8.522864 6.303626 6.508266 6.130712 6.727502 22 C 9.478077 7.376880 7.568555 7.321242 7.830942 23 C 9.563581 7.551265 7.590100 7.509478 7.869085 24 C 8.703863 6.694769 6.549672 6.559676 6.806501 25 C 7.658392 5.494669 5.295510 5.201492 5.506266 26 C 3.282483 2.527401 1.516877 2.515964 3.004958 27 C 4.006138 3.633798 2.525196 3.555853 3.570372 28 C 4.587984 4.769675 3.793193 4.696820 4.574565 29 C 4.606977 5.105491 4.333715 5.071821 5.082244 30 C 3.983281 4.384752 3.832076 4.405575 4.702840 31 C 3.269316 3.083174 2.547180 3.132700 3.707910 32 H 3.121875 4.451568 5.123011 6.638077 7.567863 33 H 1.077285 2.825527 3.692137 4.707521 5.891236 34 H 4.685726 2.629684 1.919823 2.489245 3.020634 35 H 4.640024 2.755354 2.157844 1.089807 2.154425 36 H 7.922945 5.584484 5.823639 4.937167 5.689693 37 H 8.692443 6.476407 6.810650 6.305108 7.012923 38 H 10.300724 8.246730 8.533923 8.253619 8.808232 39 H 9.012296 7.143742 6.881417 7.027702 7.141062 40 H 7.121738 4.993728 4.564491 4.567906 4.731843 41 H 4.508310 3.890299 2.720842 3.782156 3.658515 42 H 5.430344 6.152471 5.413039 6.115307 6.038813 43 H 4.444137 5.043221 4.676257 5.093720 5.453802 44 H 2.644480 1.086535 2.182127 2.665145 4.135388 45 H 3.275139 1.087446 2.157116 2.843988 4.210120 46 H 6.175283 4.172205 2.769830 2.157074 1.088250 47 H 6.753503 4.687291 3.498993 2.164361 1.088462 48 H 5.815311 4.236119 2.804467 2.165138 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016586 2.496446 3.708829 1.398606 22 C 5.964291 4.393475 3.764014 2.446868 2.417011 23 C 6.305835 5.195900 4.257796 1.427378 2.791719 24 C 5.520771 4.937245 3.753165 2.447256 2.417287 25 C 4.140114 3.760032 2.478763 3.710126 1.397988 26 C 3.835224 6.192231 5.725317 10.266967 6.739080 27 C 4.829665 7.190738 6.535528 10.546573 7.370377 28 C 6.072745 8.468954 7.879726 11.890301 8.746471 29 C 6.522128 8.910444 8.509873 12.909588 9.522330 30 C 5.827311 8.131677 7.910423 12.690196 9.049164 31 C 4.498133 6.778725 6.559772 11.432975 7.716144 32 H 7.052036 8.484704 7.715458 10.082909 8.017542 33 H 5.477837 7.192294 7.023164 11.447445 8.015616 34 H 2.482985 4.227684 3.217140 7.095505 3.813913 35 H 2.117256 4.258448 4.326151 9.775387 5.690978 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824351 2.720946 2.721537 4.571226 2.155255 38 H 6.851552 5.052537 4.635229 2.666326 3.396783 39 H 6.157502 5.874775 4.619335 2.667608 3.396988 40 H 3.755087 4.029912 2.675846 4.581718 2.143747 41 H 4.850890 7.107869 6.276015 9.815090 6.929811 42 H 7.579451 9.970214 9.581972 13.932379 10.590940 43 H 6.471761 8.679158 8.599753 13.561381 9.809298 44 H 3.046489 4.663580 4.600985 9.541002 5.745987 45 H 2.627842 3.925894 3.451823 7.858141 4.312753 46 H 2.745336 4.785583 4.143129 8.473755 5.016483 47 H 2.699554 4.527758 4.395841 9.378553 5.559700 48 H 3.427597 5.714359 5.376020 10.151377 6.476064 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015669 9.055809 9.006741 7.895929 6.684618 27 C 8.710146 9.624323 9.379907 8.153299 7.059976 28 C 10.087056 11.005977 10.743984 9.499077 8.426169 29 C 10.820693 11.836540 11.702801 10.517659 9.367348 30 C 10.277195 11.386844 11.413557 10.326492 9.094324 31 C 8.920622 10.049487 10.131271 9.093687 7.833742 32 H 8.930900 9.494478 9.221095 8.336574 7.697448 33 H 8.978507 10.029779 10.220580 9.389460 8.261704 34 H 5.155879 6.033392 5.851863 4.713785 3.531429 35 H 6.800921 8.063128 8.378451 7.512701 6.140757 36 H 2.911770 4.236147 5.266603 5.286226 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292140 9.094443 8.717521 7.434465 6.438734 42 H 11.895446 12.902686 12.743280 11.538721 10.407946 43 H 10.986018 12.145952 12.257755 11.220841 9.958791 44 H 6.703924 7.875618 8.210864 7.454262 6.206423 45 H 5.301629 6.350111 6.570113 5.804525 4.638608 46 H 6.367058 7.341692 7.213362 6.059396 4.839690 47 H 6.751934 7.895583 8.041510 7.077653 5.777208 48 H 7.782830 8.869962 8.853364 7.735704 6.466085 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156919 5.156763 5.741578 6.295310 6.289836 33 H 3.372101 4.274957 4.701442 4.417152 3.536983 34 H 3.182255 3.590982 4.972763 5.854644 5.615362 35 H 2.707921 3.937359 4.875454 4.946999 4.035570 36 H 7.235218 8.259360 9.530750 9.937003 9.109767 37 H 8.321521 9.153149 10.512176 11.130694 10.464713 38 H 10.034538 10.649912 12.032390 12.830703 12.332766 39 H 8.115952 8.191267 9.489108 10.602111 10.550895 40 H 5.859810 6.114931 7.462976 8.459460 8.282735 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894395 4.192060 5.170396 5.230871 4.258352 45 H 3.444217 4.433412 5.669418 6.125098 5.452348 46 H 3.359904 3.613768 4.719039 5.486390 5.324566 47 H 3.996867 4.613463 5.525051 5.914058 5.448590 48 H 2.664275 3.040378 3.797217 4.216013 3.950721 31 32 33 34 35 31 C 0.000000 32 H 5.744204 0.000000 33 H 2.917046 4.151684 0.000000 34 H 4.416984 5.363587 5.229057 0.000000 35 H 2.800940 7.010867 4.403124 3.497056 0.000000 36 H 7.760222 9.330453 8.029721 5.263572 5.198600 37 H 9.090249 9.370114 9.046109 5.700966 6.825401 38 H 10.980994 10.307986 10.831965 7.061973 8.935441 39 H 9.390457 8.351587 9.764994 4.975111 8.040533 40 H 7.078909 7.175856 7.736662 2.709729 5.586503 41 H 3.358034 5.072470 4.971922 3.152416 4.414306 42 H 3.376654 6.981890 5.190595 6.903736 5.944635 43 H 2.129093 6.970925 3.771591 6.532972 4.526656 44 H 2.967602 5.151715 2.549509 3.531461 2.453368 45 H 4.131517 4.674161 3.711541 2.388730 3.253952 46 H 4.352673 7.436751 6.379448 2.562851 3.053879 47 H 4.501119 8.583184 6.690085 3.850234 2.510665 48 H 3.199855 7.605647 5.764052 3.660758 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181120 8.846347 10.143815 7.368280 5.441933 42 H 10.992153 12.208849 13.901586 11.584584 9.481010 43 H 9.604298 11.088613 13.058017 11.499197 9.193501 44 H 5.524516 6.708748 8.680351 7.995955 5.790377 45 H 4.823516 5.486647 7.197604 6.331451 4.286237 46 H 5.803059 6.808352 8.363344 6.282938 3.964087 47 H 5.430711 6.943138 8.821868 7.489516 5.120562 48 H 6.718808 8.075273 9.859755 7.988780 5.621806 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240345 4.710685 0.000000 45 H 4.476710 7.181995 6.118776 1.767818 0.000000 46 H 3.375688 6.438408 6.187947 4.650321 4.327081 47 H 4.724568 6.817888 6.074929 4.769792 4.903820 48 H 3.318896 5.105506 4.706278 4.427599 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390744 0.0703793 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2452953064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2054547471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000012 -0.000014 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1100 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000090 0.000003549 0.000001060 2 9 0.000001982 0.000003046 0.000001325 3 9 -0.000000947 -0.000000882 -0.000000670 4 8 -0.000000474 -0.000000965 -0.000000428 5 7 0.000002738 -0.000000536 0.000000492 6 7 0.000003176 -0.000002473 -0.000000120 7 7 0.000004691 -0.000001735 0.000001087 8 7 -0.000001296 0.000000853 -0.000000112 9 7 -0.000003220 -0.000005375 -0.000002396 10 6 0.000003949 -0.000002829 -0.000000193 11 6 0.000004199 -0.000000786 0.000000408 12 6 0.000001895 0.000000014 0.000000740 13 6 0.000000187 0.000001058 0.000000207 14 6 -0.000000557 0.000002217 0.000000493 15 6 -0.000002496 0.000002450 0.000000255 16 6 -0.000000313 0.000001565 0.000000407 17 6 -0.000000572 0.000002118 0.000000439 18 6 -0.000000919 0.000000836 0.000000248 19 6 -0.000002010 -0.000004760 -0.000001617 20 6 -0.000001381 -0.000000534 -0.000000452 21 6 -0.000001006 -0.000000612 -0.000000404 22 6 -0.000001702 -0.000001706 -0.000000953 23 6 -0.000002457 -0.000002989 -0.000001420 24 6 -0.000002613 -0.000003045 -0.000001797 25 6 -0.000002091 -0.000001880 -0.000001015 26 6 0.000000521 0.000000906 0.000000323 27 6 -0.000000359 -0.000000174 -0.000000083 28 6 -0.000000741 0.000000286 0.000000283 29 6 0.000000761 0.000001257 0.000000351 30 6 0.000001340 0.000002272 0.000001021 31 6 0.000001267 0.000002041 0.000000886 32 1 0.000004191 -0.000004124 -0.000000273 33 1 0.000004525 0.000000845 0.000001264 34 1 -0.000000732 -0.000000686 -0.000000320 35 1 0.000000027 0.000003178 0.000001005 36 1 -0.000000219 0.000002615 0.000000716 37 1 -0.000000345 0.000000363 0.000000041 38 1 -0.000001136 -0.000001879 -0.000000736 39 1 -0.000003074 -0.000004113 -0.000001928 40 1 -0.000002366 -0.000001817 -0.000001087 41 1 -0.000001138 -0.000000962 -0.000000574 42 1 0.000000557 0.000001456 0.000000575 43 1 0.000001971 0.000003258 0.000001435 44 1 0.000002629 0.000001515 0.000000895 45 1 0.000001860 -0.000000001 0.000000474 46 1 -0.000002975 0.000001305 -0.000000292 47 1 -0.000002933 0.000003376 0.000000278 48 1 -0.000002307 0.000002483 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000091 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= 1.77D-11 DEPred=-3.00D-11 R=-5.90D-01 Trust test=-5.90D-01 RLast= 1.09D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00194 0.00307 0.00345 0.00494 0.00682 Eigenvalues --- 0.00909 0.01114 0.01355 0.01685 0.01754 Eigenvalues --- 0.01843 0.01867 0.01930 0.02113 0.02123 Eigenvalues --- 0.02183 0.02191 0.02227 0.02229 0.02240 Eigenvalues --- 0.02246 0.02255 0.02261 0.02270 0.02282 Eigenvalues --- 0.02296 0.02312 0.02315 0.02322 0.02487 Eigenvalues --- 0.02520 0.02543 0.02650 0.03800 0.04543 Eigenvalues --- 0.04928 0.04996 0.05296 0.05468 0.05598 Eigenvalues --- 0.05703 0.05958 0.05982 0.06353 0.06797 Eigenvalues --- 0.07454 0.08099 0.08263 0.09586 0.12808 Eigenvalues --- 0.15272 0.15698 0.15857 0.15922 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16091 0.16133 0.16407 0.17042 Eigenvalues --- 0.19115 0.19633 0.20649 0.22032 0.22300 Eigenvalues --- 0.22874 0.23160 0.23197 0.23827 0.23979 Eigenvalues --- 0.24108 0.24489 0.24631 0.24994 0.25009 Eigenvalues --- 0.25043 0.25431 0.25762 0.25975 0.26303 Eigenvalues --- 0.29359 0.29991 0.30563 0.31015 0.31815 Eigenvalues --- 0.33352 0.34214 0.34675 0.34941 0.35032 Eigenvalues --- 0.35048 0.35118 0.35342 0.35844 0.35948 Eigenvalues --- 0.35985 0.36000 0.36019 0.36038 0.36176 Eigenvalues --- 0.36413 0.36425 0.36521 0.36789 0.38079 Eigenvalues --- 0.39038 0.40184 0.41447 0.42190 0.42918 Eigenvalues --- 0.43353 0.43867 0.46111 0.46167 0.46763 Eigenvalues --- 0.47174 0.47359 0.47640 0.47888 0.48272 Eigenvalues --- 0.48854 0.49576 0.50058 0.52290 0.52955 Eigenvalues --- 0.53294 0.53551 0.54681 0.56177 0.60308 Eigenvalues --- 0.64602 0.67331 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.12928837D-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= 1.93942964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95865 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92789 0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91715 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91747 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 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D48 0.08113 -0.00000 0.00000 -0.00001 -0.00001 0.08112 D49 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D50 2.17070 -0.00000 0.00000 -0.00001 -0.00001 2.17069 D51 -0.97674 0.00000 0.00000 -0.00000 -0.00000 -0.97674 D52 -2.00964 -0.00000 0.00000 -0.00001 -0.00001 -2.00965 D53 1.12611 -0.00000 0.00000 -0.00000 -0.00000 1.12611 D54 1.01888 -0.00000 0.00000 0.00000 0.00000 1.01889 D55 3.11368 -0.00000 0.00000 0.00000 0.00000 3.11368 D56 -1.07330 0.00000 0.00000 0.00000 0.00000 -1.07330 D57 -1.10670 0.00000 0.00000 0.00000 0.00000 -1.10669 D58 0.98809 0.00000 0.00000 0.00000 0.00000 0.98810 D59 3.08430 0.00000 0.00000 0.00000 0.00000 3.08431 D60 3.09463 0.00000 0.00000 0.00000 0.00000 3.09463 D61 -1.09376 0.00000 0.00000 0.00000 0.00000 -1.09376 D62 1.00245 0.00000 0.00000 0.00000 0.00000 1.00245 D63 2.29812 -0.00000 0.00000 -0.00002 -0.00002 2.29810 D64 -0.85249 -0.00000 0.00000 -0.00001 -0.00001 -0.85250 D65 -1.84522 -0.00000 0.00000 -0.00002 -0.00002 -1.84524 D66 1.28735 0.00000 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-0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000037 0.000004 NO Predicted change in Energy=-2.814593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901331 8.099898 6.702106 2 9 0 -1.709389 11.024719 3.033154 3 9 0 2.316082 9.186790 -0.079980 4 8 0 1.179744 8.318101 4.482438 5 7 0 1.080689 11.283640 4.984212 6 7 0 2.361014 11.070285 5.349781 7 7 0 2.169824 13.016238 4.216807 8 7 0 -0.477953 7.325362 6.511299 9 7 0 3.571135 4.011238 12.033578 10 6 0 2.970035 12.136285 4.868236 11 6 0 0.988161 12.440477 4.307616 12 6 0 0.046241 10.312500 5.238145 13 6 0 0.063993 9.133632 4.235433 14 6 0 -1.255432 8.315248 4.392884 15 6 0 -1.255295 7.085029 3.484855 16 6 0 -1.424473 7.891940 5.821393 17 6 0 -2.169763 7.374204 8.069805 18 6 0 -0.875835 7.028312 7.794876 19 6 0 2.817514 4.523178 11.316895 20 6 0 0.070068 6.386975 8.713324 21 6 0 -0.202936 6.285425 10.081262 22 6 0 0.691562 5.673624 10.937468 23 6 0 1.888494 5.153192 10.435183 24 6 0 2.174713 5.253105 9.071215 25 6 0 1.270511 5.864614 8.222970 26 6 0 0.188455 9.632095 2.808212 27 6 0 1.219102 9.180652 1.990410 28 6 0 1.312102 9.638371 0.689199 29 6 0 0.412590 10.539307 0.150871 30 6 0 -0.617438 11.000271 0.958831 31 6 0 -0.707427 10.540661 2.257225 32 1 0 4.028762 12.286976 4.998479 33 1 0 0.053833 12.812376 3.921270 34 1 0 1.008409 7.866728 5.325733 35 1 0 -2.084542 8.968618 4.122028 36 1 0 -2.727026 7.230113 8.979007 37 1 0 -1.115663 6.699297 10.485784 38 1 0 0.474611 5.601478 11.993183 39 1 0 3.099584 4.850505 8.684514 40 1 0 1.485396 5.937008 7.167353 41 1 0 1.940684 8.479232 2.377269 42 1 0 0.521439 10.872217 -0.870354 43 1 0 -1.345863 11.710529 0.596849 44 1 0 -0.908421 10.830189 5.203825 45 1 0 0.195501 9.918160 6.240520 46 1 0 -0.401483 6.452382 3.719481 47 1 0 -2.168054 6.508966 3.625469 48 1 0 -1.191284 7.382871 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841127 0.000000 3 F 8.625510 5.410546 0.000000 4 O 4.650776 4.215839 4.781375 0.000000 5 N 5.379950 3.414410 5.618632 3.009321 0.000000 6 N 6.192274 4.683696 5.747337 3.118044 1.348478 7 N 7.487572 4.518349 5.757469 4.808670 2.185639 8 N 2.551289 5.224861 7.397061 2.801744 4.519882 9 N 9.329231 12.573006 13.232528 9.015960 10.429944 10 C 7.357203 5.147826 5.797588 4.234680 2.076073 11 C 6.300981 3.302332 5.621464 4.130527 1.343360 12 C 3.965725 2.907142 5.890828 2.415275 1.441415 13 C 3.993273 2.857720 4.868010 1.403925 2.493367 14 C 2.843917 3.065318 5.789802 2.436824 3.823412 15 C 3.753678 3.991414 5.466276 2.906038 5.033213 16 C 1.732055 4.203541 7.105955 2.959115 4.298877 17 C 1.712432 6.237472 9.477725 4.997934 5.947270 18 C 2.538715 6.272166 8.767024 4.106239 5.462200 19 C 8.172783 11.462252 12.324344 7.987084 9.424610 20 C 3.975968 7.545824 9.497670 4.781320 6.237384 21 C 4.689600 8.625899 10.863435 6.114769 7.253259 22 C 6.060856 9.842609 11.677566 6.992781 8.189319 23 C 6.749916 10.109877 11.270377 6.778949 8.243060 24 C 6.283560 9.211729 9.961839 5.607230 7.366671 25 C 4.971297 7.901941 9.003836 4.474306 6.315967 26 C 5.201617 2.364701 3.614795 2.347822 2.873788 27 C 6.351856 3.614409 2.343058 2.637375 3.661225 28 C 7.501664 4.067615 1.342959 4.018618 4.605171 29 C 7.736373 3.611921 2.346460 4.927957 4.935744 30 C 6.827411 2.344306 3.601858 4.779091 4.378085 31 C 5.525170 1.356578 4.054270 3.667801 3.344523 32 H 8.274065 6.195334 6.191540 4.912755 3.114164 33 H 6.218802 2.663347 5.854285 4.667023 2.126338 34 H 4.151486 4.755549 5.716145 0.971720 3.434698 35 H 2.842292 2.356679 6.088511 3.347930 4.015144 36 H 2.443600 7.126554 10.551150 6.055221 6.847493 37 H 4.412087 8.637330 11.384194 6.627939 7.490492 38 H 6.755337 10.698762 12.728187 8.018013 9.043228 39 H 7.106298 9.653238 9.809873 5.776456 7.691125 40 H 4.913036 7.292671 7.985922 3.601637 5.789333 41 H 6.503324 4.498079 2.584499 2.244267 3.924341 42 H 8.760323 4.498581 2.585749 5.967350 5.895589 43 H 7.261563 2.556965 4.498577 5.743262 5.031833 44 H 3.697435 2.321896 6.404434 3.345358 2.051928 45 H 3.620706 3.891051 6.706750 2.572892 2.055822 46 H 4.226062 4.804990 5.412767 2.561892 5.209361 47 H 3.540403 4.577471 6.403793 3.900656 5.932793 48 H 4.648150 3.726058 4.680303 3.266287 5.181861 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840796 6.682925 0.000000 9 N 9.796309 12.006481 7.607503 0.000000 10 C 1.318768 1.356102 6.142740 10.849877 0.000000 11 C 2.201876 1.317602 5.759350 11.722385 2.081982 12 C 2.438211 3.586493 3.289179 9.915074 3.465775 13 C 3.204481 4.416956 2.956876 9.967449 4.226280 14 C 4.645918 5.819165 2.464149 10.010018 5.716717 15 C 5.695428 6.888137 3.133909 10.287045 6.729216 16 C 4.965300 6.461586 1.301107 8.866069 6.183419 17 C 6.448836 8.093835 2.300771 7.744608 7.703570 18 C 5.726536 7.611430 1.376269 6.844332 7.031879 19 C 8.870143 11.088859 6.465762 1.159165 9.978369 20 C 6.204453 8.280988 2.455567 5.378260 7.499938 21 C 7.201085 9.237189 3.728503 4.819448 8.454345 22 C 7.945644 10.063126 4.866926 3.500990 9.153851 23 C 7.816430 10.028701 5.071022 2.586543 8.995789 24 C 6.908209 9.155956 4.228954 3.502546 8.104057 25 C 6.045116 8.246444 2.849690 4.821681 7.312762 26 C 3.639777 4.166819 4.413386 11.320068 4.272219 27 C 4.019956 4.535684 5.173059 11.537769 4.481452 28 C 4.987145 4.958799 6.515455 12.863234 5.143215 29 C 5.577361 5.074928 7.181752 13.920877 5.598607 30 C 5.306272 4.737865 6.659904 13.749209 5.426228 31 C 4.388592 4.271653 5.337411 12.510657 4.784049 32 H 2.094071 2.144407 6.871442 10.871517 1.077299 33 H 3.224688 2.146235 6.090844 12.475616 3.139758 34 H 3.477484 5.394075 1.976845 8.150310 4.720847 35 H 5.068269 5.872976 3.315122 10.915811 6.011630 36 H 7.335281 8.951923 3.340207 7.704440 8.568866 37 H 7.587578 9.486740 4.073716 5.620268 8.821033 38 H 8.809151 10.877703 5.824964 3.481229 9.984774 39 H 7.095885 9.354360 4.862771 3.484675 8.225774 40 H 5.515506 7.699978 2.492523 5.633742 6.776513 41 H 3.965610 4.901104 4.926604 10.764091 4.542964 42 H 6.489480 5.761355 8.250320 14.929338 6.365918 43 H 6.061453 5.212392 7.413749 14.637442 6.087117 44 H 3.281486 3.902385 3.765449 10.640021 4.106206 45 H 2.609646 4.194217 2.692483 8.935667 3.808055 46 H 5.622659 7.067047 2.926122 9.532318 6.707722 47 H 6.655174 7.842924 3.442522 10.482043 7.720826 48 H 5.889278 6.796284 4.133875 11.228907 6.768207 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696647 2.529394 1.560585 0.000000 15 C 5.864372 3.896741 2.549639 1.529038 0.000000 16 C 5.366704 2.891762 2.504516 1.499467 2.477729 17 C 7.056464 4.643550 4.773643 3.904013 4.684191 18 C 6.702760 4.262979 4.240906 3.657026 4.327065 19 C 10.731269 8.840102 8.887366 8.883164 9.191937 20 C 7.543079 5.242823 5.253158 4.913389 5.438820 21 C 8.522815 6.303587 6.508245 6.130707 6.727512 22 C 9.478038 7.376848 7.568538 7.321238 7.830949 23 C 9.563588 7.551263 7.590100 7.509477 7.869084 24 C 8.703913 6.694796 6.549689 6.559679 6.806491 25 C 7.658440 5.494699 5.295529 5.201496 5.506256 26 C 3.282492 2.527400 1.516877 2.515966 3.004963 27 C 4.006150 3.633795 2.525196 3.555858 3.570384 28 C 4.587993 4.769671 3.793193 4.696825 4.574579 29 C 4.606980 5.105488 4.333715 5.071825 5.082255 30 C 3.983279 4.384749 3.832076 4.405577 4.702847 31 C 3.269316 3.083173 2.547180 3.132701 3.707914 32 H 3.121875 4.451569 5.123007 6.638077 7.567863 33 H 1.077285 2.825526 3.692148 4.707521 5.891246 34 H 4.685739 2.629684 1.919824 2.489247 3.020636 35 H 4.640017 2.755353 2.157844 1.089807 2.154425 36 H 7.922903 5.584457 5.823630 4.937168 5.689705 37 H 8.692352 6.476340 6.810614 6.305098 7.012938 38 H 10.300659 8.246682 8.533898 8.253614 8.808244 39 H 9.012381 7.143791 6.881447 7.027709 7.141045 40 H 7.121829 4.993791 4.564532 4.567914 4.731821 41 H 4.508326 3.890295 2.720842 3.782162 3.658528 42 H 5.430345 6.152467 5.413039 6.115312 6.038826 43 H 4.444129 5.043219 4.676257 5.093721 5.453808 44 H 2.644474 1.086535 2.182126 2.665139 4.135384 45 H 3.275136 1.087446 2.157117 2.843992 4.210122 46 H 6.175298 4.172207 2.769834 2.157075 1.088250 47 H 6.753506 4.687291 3.498994 2.164362 1.088462 48 H 5.815320 4.236119 2.804467 2.165138 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713759 3.016589 2.496445 3.708830 1.398606 22 C 5.964289 4.393477 3.764014 2.446869 2.417010 23 C 6.305834 5.195898 4.257795 1.427379 2.791718 24 C 5.520772 4.937242 3.753165 2.447256 2.417287 25 C 4.140116 3.760028 2.478762 3.710126 1.397988 26 C 3.835224 6.192224 5.725314 10.266970 6.739078 27 C 4.829668 7.190738 6.535530 10.546577 7.370379 28 C 6.072749 8.468954 7.879728 11.890305 8.746474 29 C 6.522129 8.910440 8.509872 12.909591 9.522331 30 C 5.827310 8.131669 7.910419 12.690198 9.049162 31 C 4.498130 6.778714 6.559766 11.432975 7.716141 32 H 7.052042 8.484697 7.715468 10.082958 8.017564 33 H 5.477823 7.192249 7.023140 11.447445 8.015599 34 H 2.482988 4.227681 3.217139 7.095506 3.813912 35 H 2.117255 4.258446 4.326149 9.775387 5.690978 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824345 2.720952 2.721536 4.571228 2.155254 38 H 6.851549 5.052541 4.635229 2.666326 3.396783 39 H 6.157505 5.874771 4.619335 2.667608 3.396989 40 H 3.755090 4.029906 2.675844 4.581719 2.143747 41 H 4.850895 7.107871 6.276019 9.815096 6.929815 42 H 7.579453 9.970211 9.581972 13.932383 10.590940 43 H 6.471759 8.679147 8.599748 13.561382 9.809294 44 H 3.046474 4.663546 4.600964 9.540996 5.745970 45 H 2.627841 3.925872 3.451811 7.858139 4.312744 46 H 2.745336 4.785592 4.143133 8.473751 5.016484 47 H 2.699558 4.527777 4.395850 9.378553 5.559707 48 H 3.427598 5.714368 5.376023 10.151374 6.476065 21 22 23 24 25 21 C 0.000000 22 C 1.381128 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382405 0.000000 26 C 8.015650 9.055794 9.006742 7.895947 6.684637 27 C 8.710133 9.624312 9.379910 8.153319 7.059997 28 C 10.087042 11.005966 10.743987 9.499097 8.426190 29 C 10.820677 11.836527 11.702803 10.517678 9.367367 30 C 10.277176 11.386828 11.413557 10.326510 9.094342 31 C 8.920600 10.049469 10.131270 9.093703 7.833759 32 H 8.930876 9.494467 9.221137 8.336667 7.697534 33 H 8.978448 10.029731 10.220575 9.389497 8.261739 34 H 5.155864 6.033379 5.851864 4.713802 3.531451 35 H 6.800914 8.063123 8.378450 7.512705 6.140762 36 H 2.911775 4.236150 5.266600 5.286219 4.291443 37 H 1.080740 2.126519 3.379048 3.862519 3.392765 38 H 2.140630 1.080188 2.151137 3.398471 3.862279 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292129 9.094435 8.717526 7.434486 6.438757 42 H 11.895431 12.902673 12.743283 11.538740 10.407966 43 H 10.985996 12.145934 12.257755 11.220858 9.958808 44 H 6.703878 7.875580 8.210855 7.454280 6.206442 45 H 5.301586 6.350076 6.570110 5.804554 4.638641 46 H 6.367068 7.341699 7.213359 6.059382 4.839675 47 H 6.751957 7.895601 8.041512 7.077638 5.777191 48 H 7.782836 8.869966 8.853361 7.735694 6.466075 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382247 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156899 5.156734 5.741536 6.295264 6.289797 33 H 3.372123 4.274985 4.701472 4.417178 3.537002 34 H 3.182257 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875457 4.947001 4.035570 36 H 7.235210 8.259359 9.530748 9.936998 9.109757 37 H 8.321487 9.153121 10.512149 11.130663 10.464676 38 H 10.034513 10.649893 12.032370 12.830680 12.332740 39 H 8.115984 8.191301 9.489141 10.602144 10.550927 40 H 5.859849 6.114971 7.463015 8.459497 8.282771 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894396 4.192059 5.170396 5.230872 4.258354 45 H 3.444216 4.433408 5.669413 6.125094 5.452346 46 H 3.359913 3.613785 4.719058 5.486406 5.324577 47 H 3.996872 4.613475 5.525065 5.914068 5.448595 48 H 2.664280 3.040389 3.797231 4.216026 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744177 0.000000 33 H 2.917062 4.151685 0.000000 34 H 4.416985 5.363601 5.229069 0.000000 35 H 2.800938 7.010859 4.403116 3.497058 0.000000 36 H 7.760210 9.330441 8.029666 5.263569 5.198598 37 H 9.090210 9.370047 9.046011 5.700939 6.825389 38 H 10.980966 10.307946 10.831892 7.061953 8.935434 39 H 9.390487 8.351726 9.765065 4.975141 8.040541 40 H 7.078944 7.175989 7.736738 2.709779 5.586512 41 H 3.358034 5.072447 4.971950 3.152418 4.414310 42 H 3.376654 6.981837 5.190620 6.903738 5.944637 43 H 2.129093 6.970884 3.771603 6.532973 4.526655 44 H 2.967604 5.151715 2.549499 3.531458 2.453363 45 H 4.131517 4.674167 3.711534 2.388729 3.253957 46 H 4.352680 7.436759 6.379464 2.562853 3.053879 47 H 4.501121 8.583185 6.690087 3.850238 2.510665 48 H 3.199860 7.605639 5.764068 3.660757 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269060 0.000000 38 H 4.689157 2.450802 0.000000 39 H 6.300686 4.942763 4.289724 0.000000 40 H 4.764316 4.284691 4.941954 2.467361 0.000000 41 H 8.181122 8.846324 10.143799 7.368314 5.441976 42 H 10.992149 12.208818 13.901563 11.584617 9.481046 43 H 9.604285 11.088574 13.057988 11.499228 9.193535 44 H 5.524479 6.708674 8.680298 7.995994 5.790425 45 H 4.823491 5.486574 7.197553 6.331502 4.286306 46 H 5.803071 6.808368 8.363356 6.282916 3.964056 47 H 5.430734 6.943174 8.821896 7.489488 5.120524 48 H 6.718819 8.075283 9.859763 7.988765 5.621788 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518386 0.000000 44 H 4.651217 6.240346 4.710688 0.000000 45 H 4.476705 7.181991 6.118775 1.767818 0.000000 46 H 3.375707 6.438425 6.187955 4.650318 4.327083 47 H 4.724582 6.817900 6.074932 4.769785 4.903824 48 H 3.318907 5.105521 4.706286 4.427598 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703791 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457465033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059059332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000037 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000422 0.000003407 0.000001076 2 9 0.000002122 0.000002984 0.000001336 3 9 -0.000000984 -0.000000917 -0.000000639 4 8 -0.000000258 -0.000001179 -0.000000298 5 7 0.000002837 -0.000000831 0.000000550 6 7 0.000002920 -0.000002515 -0.000000391 7 7 0.000005170 -0.000002015 0.000000228 8 7 -0.000001421 0.000000876 -0.000000160 9 7 -0.000003144 -0.000005369 -0.000002386 10 6 0.000003703 -0.000002399 0.000000419 11 6 0.000004017 -0.000000935 0.000001013 12 6 0.000002045 0.000000347 0.000000584 13 6 -0.000000120 0.000000853 0.000000393 14 6 -0.000000396 0.000002279 0.000000334 15 6 -0.000002463 0.000002550 0.000000352 16 6 0.000000171 0.000001562 0.000000856 17 6 -0.000000600 0.000002249 0.000000563 18 6 -0.000000734 0.000000837 -0.000000154 19 6 -0.000002483 -0.000004540 -0.000001948 20 6 -0.000001429 -0.000000597 -0.000000515 21 6 -0.000000998 -0.000000616 -0.000000334 22 6 -0.000001540 -0.000001851 -0.000001021 23 6 -0.000002172 -0.000003119 -0.000001301 24 6 -0.000002678 -0.000002941 -0.000001562 25 6 -0.000002011 -0.000001912 -0.000001052 26 6 0.000000426 0.000000864 0.000000530 27 6 -0.000000177 -0.000000388 0.000000028 28 6 -0.000000654 0.000000373 -0.000000111 29 6 0.000000713 0.000001288 0.000000367 30 6 0.000001331 0.000002262 0.000001168 31 6 0.000000960 0.000002325 0.000000681 32 1 0.000004220 -0.000004132 -0.000000286 33 1 0.000004484 0.000001041 0.000001280 34 1 -0.000000834 -0.000000568 -0.000000579 35 1 -0.000000067 0.000003168 0.000000938 36 1 -0.000000297 0.000002573 0.000000794 37 1 -0.000000409 0.000000311 0.000000050 38 1 -0.000001195 -0.000001908 -0.000000767 39 1 -0.000003088 -0.000004037 -0.000001937 40 1 -0.000002357 -0.000001767 -0.000001047 41 1 -0.000001131 -0.000001007 -0.000000530 42 1 0.000000570 0.000001427 0.000000589 43 1 0.000002010 0.000003218 0.000001467 44 1 0.000002552 0.000001582 0.000000945 45 1 0.000001916 -0.000000072 0.000000375 46 1 -0.000002922 0.000001324 -0.000000281 47 1 -0.000002915 0.000003423 0.000000314 48 1 -0.000002270 0.000002493 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005369 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000115 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= 1.36D-11 DEPred=-2.81D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00192 0.00230 0.00358 0.00424 0.00644 Eigenvalues --- 0.00891 0.01129 0.01406 0.01685 0.01767 Eigenvalues --- 0.01844 0.01885 0.01932 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02226 0.02233 0.02242 Eigenvalues --- 0.02246 0.02255 0.02264 0.02269 0.02282 Eigenvalues --- 0.02298 0.02312 0.02316 0.02322 0.02501 Eigenvalues --- 0.02530 0.02544 0.02770 0.03797 0.04564 Eigenvalues --- 0.04974 0.05062 0.05314 0.05484 0.05612 Eigenvalues --- 0.05704 0.05746 0.06036 0.06392 0.06847 Eigenvalues --- 0.07502 0.08101 0.08302 0.09591 0.12821 Eigenvalues --- 0.15363 0.15716 0.15864 0.15929 0.15995 Eigenvalues --- 0.15996 0.16000 0.16003 0.16003 0.16004 Eigenvalues --- 0.16021 0.16106 0.16170 0.16491 0.17145 Eigenvalues --- 0.19079 0.19728 0.20668 0.22029 0.22257 Eigenvalues --- 0.22871 0.23121 0.23204 0.23846 0.24032 Eigenvalues --- 0.24254 0.24480 0.24643 0.24994 0.25016 Eigenvalues --- 0.25067 0.25463 0.25785 0.26005 0.26312 Eigenvalues --- 0.29330 0.30079 0.30490 0.31084 0.31951 Eigenvalues --- 0.33377 0.34177 0.34664 0.34940 0.35037 Eigenvalues --- 0.35082 0.35116 0.35346 0.35845 0.35948 Eigenvalues --- 0.35995 0.36000 0.36017 0.36039 0.36165 Eigenvalues --- 0.36407 0.36425 0.36534 0.36795 0.38147 Eigenvalues --- 0.38997 0.40379 0.41270 0.42180 0.42912 Eigenvalues --- 0.43320 0.44079 0.46112 0.46190 0.46822 Eigenvalues --- 0.47207 0.47378 0.47817 0.47943 0.48312 Eigenvalues --- 0.48853 0.49931 0.50093 0.52499 0.52903 Eigenvalues --- 0.53257 0.53586 0.54876 0.56204 0.60329 Eigenvalues --- 0.65102 0.67440 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.71582986D-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: 0.40785 0.59215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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2.77062 R32 2.69736 -0.00000 -0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60835 -0.00000 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-0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.108630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901340 8.099884 6.702104 2 9 0 -1.709384 11.024729 3.033159 3 9 0 2.316068 9.186778 -0.079987 4 8 0 1.179740 8.318096 4.482435 5 7 0 1.080700 11.283634 4.984211 6 7 0 2.361024 11.070271 5.349778 7 7 0 2.169845 13.016224 4.216803 8 7 0 -0.477955 7.325369 6.511302 9 7 0 3.571143 4.011259 12.033583 10 6 0 2.970050 12.136268 4.868233 11 6 0 0.988178 12.440471 4.307615 12 6 0 0.046247 10.312500 5.238145 13 6 0 0.063991 9.133633 4.235433 14 6 0 -1.255436 8.315253 4.392887 15 6 0 -1.255305 7.085036 3.484856 16 6 0 -1.424476 7.891943 5.821395 17 6 0 -2.169771 7.374190 8.069802 18 6 0 -0.875839 7.028310 7.794876 19 6 0 2.817521 4.523195 11.316898 20 6 0 0.070066 6.386976 8.713325 21 6 0 -0.202954 6.285392 10.081257 22 6 0 0.691545 5.673597 10.937463 23 6 0 1.888498 5.153203 10.435186 24 6 0 2.174733 5.253149 9.071223 25 6 0 1.270528 5.864652 8.222978 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219094 9.180647 1.990407 28 6 0 1.312093 9.638365 0.689196 29 6 0 0.412584 10.539306 0.150870 30 6 0 -0.617439 11.000275 0.958833 31 6 0 -0.707428 10.540666 2.257227 32 1 0 4.028779 12.286952 4.998474 33 1 0 0.053852 12.812378 3.921271 34 1 0 1.008405 7.866726 5.325730 35 1 0 -2.084545 8.968626 4.122033 36 1 0 -2.727036 7.230093 8.979001 37 1 0 -1.115698 6.699233 10.485775 38 1 0 0.474582 5.601424 11.993174 39 1 0 3.099619 4.850580 8.684527 40 1 0 1.485427 5.937072 7.167365 41 1 0 1.940673 8.479223 2.377264 42 1 0 0.521432 10.872215 -0.870355 43 1 0 -1.345862 11.710537 0.596853 44 1 0 -0.908413 10.830194 5.203827 45 1 0 0.195507 9.918158 6.240520 46 1 0 -0.401494 6.452385 3.719481 47 1 0 -2.168065 6.508974 3.625472 48 1 0 -1.191294 7.382877 2.439842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841139 0.000000 3 F 8.625510 5.410546 0.000000 4 O 4.650780 4.215839 4.781374 0.000000 5 N 5.379968 3.414411 5.618633 3.009320 0.000000 6 N 6.192290 4.683697 5.747339 3.118041 1.348478 7 N 7.487592 4.518350 5.757468 4.808667 2.185640 8 N 2.551289 5.224860 7.397060 2.801743 4.519876 9 N 9.329232 12.573001 13.232527 9.015958 10.429928 10 C 7.357221 5.147827 5.797591 4.234677 2.076074 11 C 6.301002 3.302334 5.621464 4.130525 1.343359 12 C 3.965742 2.907142 5.890829 2.415275 1.441415 13 C 3.993280 2.857720 4.868010 1.403926 2.493366 14 C 2.843917 3.065320 5.789801 2.436823 3.823412 15 C 3.753669 3.991416 5.466272 2.906036 5.033211 16 C 1.732055 4.203544 7.105954 2.959115 4.298878 17 C 1.712432 6.237480 9.477726 4.997938 5.947284 18 C 2.538715 6.272169 8.767024 4.106242 5.462203 19 C 8.172784 11.462248 12.324343 7.987083 9.424596 20 C 3.975968 7.545825 9.497670 4.781321 6.237382 21 C 4.689599 8.625910 10.863442 6.114780 7.253280 22 C 6.060855 9.842616 11.677573 6.992790 8.189333 23 C 6.749917 10.109875 11.270377 6.778948 8.243049 24 C 6.283561 9.211716 9.961830 5.607218 7.366636 25 C 4.971298 7.901929 9.003826 4.474292 6.315933 26 C 5.201623 2.364701 3.614795 2.347822 2.873788 27 C 6.351858 3.614409 2.343058 2.637374 3.661225 28 C 7.501666 4.067615 1.342959 4.018617 4.605171 29 C 7.736377 3.611921 2.346460 4.927956 4.935746 30 C 6.827417 2.344306 3.601858 4.779091 4.378086 31 C 5.525178 1.356578 4.054270 3.667801 3.344524 32 H 8.274082 6.195335 6.191544 4.912752 3.114164 33 H 6.218824 2.663350 5.854286 4.667022 2.126338 34 H 4.151490 4.755549 5.716144 0.971719 3.434694 35 H 2.842293 2.356682 6.088510 3.347930 4.015145 36 H 2.443600 7.126564 10.551150 6.055226 6.847510 37 H 4.412087 8.637352 11.384209 6.627960 7.490534 38 H 6.755337 10.698776 12.728199 8.018027 9.043254 39 H 7.106299 9.653216 9.809856 5.776434 7.691070 40 H 4.913038 7.292649 7.985904 3.601607 5.789274 41 H 6.503325 4.498079 2.584499 2.244265 3.924340 42 H 8.760327 4.498581 2.585749 5.967349 5.895591 43 H 7.261570 2.556964 4.498578 5.743262 5.031834 44 H 3.697456 2.321896 6.404434 3.345359 2.051928 45 H 3.620724 3.891051 6.706750 2.572893 2.055822 46 H 4.226053 4.804991 5.412763 2.561889 5.209357 47 H 3.540388 4.577473 6.403788 3.900654 5.932792 48 H 4.648143 3.726060 4.680297 3.266285 5.181860 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682919 0.000000 9 N 9.796289 12.006460 7.607503 0.000000 10 C 1.318768 1.356102 6.142733 10.849854 0.000000 11 C 2.201876 1.317602 5.759345 11.722368 2.081982 12 C 2.438211 3.586493 3.289174 9.915065 3.465775 13 C 3.204480 4.416954 2.956874 9.967446 4.226280 14 C 4.645917 5.819165 2.464150 10.010019 5.716716 15 C 5.695425 6.888134 3.133913 10.287052 6.729213 16 C 4.965300 6.461588 1.301107 8.866070 6.183420 17 C 6.448849 8.093851 2.300771 7.744609 7.703584 18 C 5.726538 7.611433 1.376269 6.844333 7.031881 19 C 8.870125 11.088840 6.465763 1.159165 9.978348 20 C 6.204449 8.280985 2.455567 5.378261 7.499934 21 C 7.201107 9.237212 3.728505 4.819447 8.454367 22 C 7.945658 10.063142 4.866927 3.500990 9.153866 23 C 7.816415 10.028686 5.071022 2.586543 8.995773 24 C 6.908166 9.155913 4.228953 3.502546 8.104010 25 C 6.045074 8.246404 2.849687 4.821681 7.312719 26 C 3.639777 4.166818 4.413385 11.320065 4.272219 27 C 4.019957 4.535682 5.173057 11.537768 4.481453 28 C 4.987146 4.958798 6.515454 12.863232 5.143218 29 C 5.577363 5.074928 7.181751 13.920875 5.598610 30 C 5.306274 4.737866 6.659903 13.749206 5.426230 31 C 4.388593 4.271653 5.337410 12.510654 4.784051 32 H 2.094071 2.144407 6.871434 10.871490 1.077299 33 H 3.224688 2.146234 6.090841 12.475601 3.139757 34 H 3.477478 5.394070 1.976844 8.150309 4.720842 35 H 5.068269 5.872978 3.315122 10.915811 6.011631 36 H 7.335297 8.951943 3.340207 7.704442 8.568884 37 H 7.587624 9.486790 4.073720 5.620266 8.821081 38 H 8.809180 10.877735 5.824966 3.481229 9.984805 39 H 7.095818 9.354292 4.862769 3.484676 8.225700 40 H 5.515435 7.699912 2.492519 5.633742 6.776441 41 H 3.965610 4.901101 4.926603 10.764090 4.542964 42 H 6.489482 5.761355 8.250319 14.929336 6.365921 43 H 6.061455 5.212394 7.413749 14.637438 6.087120 44 H 3.281486 3.902386 3.765446 10.640012 4.106206 45 H 2.609645 4.194217 2.692476 8.935656 3.808054 46 H 5.622654 7.067043 2.926126 9.532326 6.707717 47 H 6.655171 7.842922 3.442527 10.482053 7.720824 48 H 5.889275 6.796281 4.133878 11.228913 6.768205 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434314 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891765 2.504517 1.499468 2.477728 17 C 7.056479 4.643563 4.773648 3.904013 4.684185 18 C 6.702764 4.262982 4.240908 3.657027 4.327064 19 C 10.731254 8.840093 8.887363 8.883165 9.191943 20 C 7.543077 5.242822 5.253159 4.913389 5.438822 21 C 8.522836 6.303604 6.508256 6.130710 6.727509 22 C 9.478052 7.376860 7.568546 7.321241 7.830948 23 C 9.563576 7.551256 7.590098 7.509478 7.869088 24 C 8.703877 6.694772 6.549676 6.559678 6.806502 25 C 7.658406 5.494674 5.295515 5.201494 5.506266 26 C 3.282491 2.527400 1.516877 2.515965 3.004962 27 C 4.006149 3.633795 2.525196 3.555856 3.570380 28 C 4.587992 4.769671 3.793192 4.696824 4.574575 29 C 4.606980 5.105488 4.333715 5.071825 5.082253 30 C 3.983280 4.384750 3.832076 4.405577 4.702847 31 C 3.269316 3.083173 2.547180 3.132701 3.707914 32 H 3.121875 4.451569 5.123007 6.638076 7.567860 33 H 1.077285 2.825527 3.692149 4.707524 5.891247 34 H 4.685735 2.629683 1.919823 2.489247 3.020636 35 H 4.640019 2.755354 2.157844 1.089807 2.154425 36 H 7.922923 5.584472 5.823636 4.937168 5.689698 37 H 8.692398 6.476375 6.810635 6.305104 7.012931 38 H 10.300688 8.246703 8.533911 8.253617 8.808240 39 H 9.012325 7.143753 6.881426 7.027705 7.141060 40 H 7.121771 4.993746 4.564505 4.567910 4.731839 41 H 4.508324 3.890295 2.720842 3.782160 3.658524 42 H 5.430346 6.152468 5.413039 6.115311 6.038824 43 H 4.444131 5.043219 4.676257 5.093721 5.453808 44 H 2.644475 1.086535 2.182126 2.665141 4.135385 45 H 3.275136 1.087446 2.157116 2.843991 4.210121 46 H 6.175295 4.172205 2.769832 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815319 4.236118 2.804466 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708830 1.398606 22 C 5.964290 4.393476 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447257 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397988 26 C 3.835224 6.192228 5.725315 10.266967 6.739078 27 C 4.829668 7.190740 6.535530 10.546575 7.370379 28 C 6.072748 8.468956 7.879728 11.890304 8.746474 29 C 6.522130 8.910443 8.509874 12.909589 9.522331 30 C 5.827311 8.131673 7.910421 12.690194 9.049162 31 C 4.498132 6.778720 6.559768 11.432972 7.716141 32 H 7.052042 8.484710 7.715469 10.082934 8.017558 33 H 5.477828 7.192266 7.023146 11.447433 8.015599 34 H 2.482988 4.227685 3.217141 7.095505 3.813913 35 H 2.117256 4.258447 4.326150 9.775387 5.690978 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824348 2.720949 2.721537 4.571227 2.155254 38 H 6.851550 5.052539 4.635229 2.666326 3.396783 39 H 6.157503 5.874774 4.619335 2.667608 3.396989 40 H 3.755088 4.029910 2.675845 4.581719 2.143747 41 H 4.850894 7.107872 6.276019 9.815094 6.929815 42 H 7.579453 9.970214 9.581973 13.932380 10.590941 43 H 6.471760 8.679153 8.599750 13.561379 9.809294 44 H 3.046479 4.663561 4.600969 9.540988 5.745971 45 H 2.627843 3.925887 3.451815 7.858129 4.312742 46 H 2.745335 4.785585 4.143131 8.473758 5.016485 47 H 2.699557 4.527767 4.395849 9.378562 5.559709 48 H 3.427598 5.714363 5.376023 10.151379 6.476066 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055802 9.006740 7.895935 6.684625 27 C 8.710142 9.624319 9.379909 8.153308 7.059986 28 C 10.087051 11.005973 10.743986 9.499086 8.426179 29 C 10.820686 11.836534 11.702802 10.517667 9.367357 30 C 10.277185 11.386835 11.413555 10.326498 9.094330 31 C 8.920610 10.049477 10.131268 9.093691 7.833747 32 H 8.930900 9.494482 9.221118 8.336615 7.697487 33 H 8.978469 10.029746 10.220566 9.389466 8.261711 34 H 5.155874 6.033387 5.851863 4.713790 3.531437 35 H 6.800917 8.063125 8.378450 7.512703 6.140759 36 H 2.911772 4.236148 5.266602 5.286223 4.291447 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292138 9.094442 8.717525 7.434476 6.438746 42 H 11.895440 12.902680 12.743282 11.538730 10.407955 43 H 10.986006 12.145941 12.257752 11.220846 9.958797 44 H 6.703895 7.875592 8.210849 7.454258 6.206421 45 H 5.301605 6.350089 6.570101 5.804526 4.638611 46 H 6.367063 7.341697 7.213364 6.059394 4.839687 47 H 6.751949 7.895597 8.041518 7.077655 5.777208 48 H 7.782834 8.869966 8.853366 7.735703 6.466083 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156900 5.156735 5.741538 6.295267 6.289800 33 H 3.372123 4.274985 4.701472 4.417179 3.537003 34 H 3.182256 3.590983 4.972764 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235215 8.259361 9.530751 9.937002 9.109763 37 H 8.321506 9.153138 10.512165 11.130681 10.464696 38 H 10.034526 10.649905 12.032383 12.830693 12.332753 39 H 8.115964 8.191282 9.489123 10.602125 10.550907 40 H 5.859826 6.114949 7.462994 8.459477 8.282750 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894396 4.192059 5.170396 5.230872 4.258353 45 H 3.444216 4.433408 5.669413 6.125094 5.452347 46 H 3.359911 3.613781 4.719054 5.486404 5.324576 47 H 3.996870 4.613471 5.525061 5.914066 5.448595 48 H 2.664278 3.040384 3.797227 4.216024 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744179 0.000000 33 H 2.917064 4.151684 0.000000 34 H 4.416984 5.363595 5.229068 0.000000 35 H 2.800940 7.010860 4.403121 3.497058 0.000000 36 H 7.760216 9.330458 8.029687 5.263574 5.198599 37 H 9.090231 9.370097 9.046054 5.700957 6.825395 38 H 10.980980 10.307979 10.831919 7.061966 8.935437 39 H 9.390467 8.351644 9.765016 4.975121 8.040536 40 H 7.078922 7.175912 7.736689 2.709747 5.586507 41 H 3.358034 5.072447 4.971949 3.152417 4.414309 42 H 3.376654 6.981841 5.190621 6.903737 5.944637 43 H 2.129093 6.970887 3.771605 6.532973 4.526657 44 H 2.967604 5.151715 2.549501 3.531458 2.453365 45 H 4.131517 4.674167 3.711535 2.388727 3.253957 46 H 4.352680 7.436754 6.379464 2.562852 3.053879 47 H 4.501121 8.583183 6.690090 3.850238 2.510664 48 H 3.199860 7.605636 5.764069 3.660756 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467360 0.000000 41 H 8.181123 8.846340 10.143810 7.368296 5.441953 42 H 10.992153 12.208836 13.901576 11.584598 9.481027 43 H 9.604292 11.088594 13.058001 11.499208 9.193515 44 H 5.524496 6.708709 8.680319 7.995960 5.790388 45 H 4.823508 5.486613 7.197576 6.331460 4.286255 46 H 5.803062 6.808359 8.363351 6.282934 3.964079 47 H 5.430722 6.943157 8.821886 7.489513 5.120555 48 H 6.718813 8.075278 9.859760 7.988777 5.621802 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240346 4.710687 0.000000 45 H 4.476705 7.181991 6.118775 1.767818 0.000000 46 H 3.375703 6.438423 6.187955 4.650318 4.327081 47 H 4.724578 6.817897 6.074932 4.769787 4.903823 48 H 3.318902 5.105518 4.706287 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457352911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058947222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2831 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000208 0.000003426 0.000001028 2 9 0.000002079 0.000002987 0.000001364 3 9 -0.000001042 -0.000000873 -0.000000580 4 8 -0.000000404 -0.000001017 -0.000000327 5 7 0.000002901 -0.000000527 0.000000399 6 7 0.000003126 -0.000002474 -0.000000023 7 7 0.000004665 -0.000001835 0.000000599 8 7 -0.000001192 0.000000789 -0.000000073 9 7 -0.000002964 -0.000005505 -0.000002290 10 6 0.000003890 -0.000002816 0.000000047 11 6 0.000004096 -0.000000655 0.000000756 12 6 0.000002000 0.000000273 0.000000618 13 6 0.000000026 0.000000806 0.000000293 14 6 -0.000000470 0.000002251 0.000000408 15 6 -0.000002445 0.000002392 0.000000233 16 6 -0.000000349 0.000001759 0.000000530 17 6 -0.000000436 0.000002208 0.000000495 18 6 -0.000000911 0.000000748 0.000000122 19 6 -0.000002734 -0.000004358 -0.000002002 20 6 -0.000001424 -0.000000521 -0.000000525 21 6 -0.000000980 -0.000000615 -0.000000383 22 6 -0.000001461 -0.000001843 -0.000000914 23 6 -0.000002156 -0.000003144 -0.000001368 24 6 -0.000002623 -0.000003045 -0.000001540 25 6 -0.000002047 -0.000001883 -0.000000996 26 6 0.000000474 0.000000880 0.000000343 27 6 -0.000000356 -0.000000197 -0.000000061 28 6 -0.000000541 0.000000260 -0.000000008 29 6 0.000000650 0.000001266 0.000000447 30 6 0.000001312 0.000002296 0.000001074 31 6 0.000001173 0.000002130 0.000000798 32 1 0.000004228 -0.000004160 -0.000000258 33 1 0.000004555 0.000000869 0.000001293 34 1 -0.000000803 -0.000000631 -0.000000433 35 1 0.000000024 0.000003152 0.000000969 36 1 -0.000000275 0.000002588 0.000000737 37 1 -0.000000391 0.000000344 0.000000031 38 1 -0.000001165 -0.000001887 -0.000000815 39 1 -0.000003141 -0.000004058 -0.000001924 40 1 -0.000002388 -0.000001803 -0.000001073 41 1 -0.000001136 -0.000001007 -0.000000558 42 1 0.000000566 0.000001452 0.000000563 43 1 0.000002011 0.000003239 0.000001435 44 1 0.000002603 0.000001512 0.000000970 45 1 0.000001870 -0.000000024 0.000000425 46 1 -0.000002964 0.000001313 -0.000000299 47 1 -0.000002937 0.000003410 0.000000311 48 1 -0.000002305 0.000002527 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005505 RMS 0.000001876 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 0.000000044 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= -7.96D-11 DEPred=-3.11D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00193 0.00265 0.00325 0.00407 0.00660 Eigenvalues --- 0.00878 0.01120 0.01381 0.01687 0.01765 Eigenvalues --- 0.01846 0.01881 0.01931 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02232 0.02243 Eigenvalues --- 0.02247 0.02255 0.02264 0.02269 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02323 0.02506 Eigenvalues --- 0.02540 0.02558 0.02756 0.03803 0.04555 Eigenvalues --- 0.04966 0.05019 0.05322 0.05485 0.05609 Eigenvalues --- 0.05704 0.05870 0.06029 0.06417 0.06842 Eigenvalues --- 0.07540 0.07998 0.08197 0.09598 0.12836 Eigenvalues --- 0.15446 0.15754 0.15886 0.15944 0.15994 Eigenvalues --- 0.15997 0.16000 0.16003 0.16003 0.16005 Eigenvalues --- 0.16022 0.16126 0.16199 0.16558 0.17209 Eigenvalues --- 0.19125 0.19679 0.20626 0.22031 0.22244 Eigenvalues --- 0.22877 0.23096 0.23184 0.23832 0.24057 Eigenvalues --- 0.24309 0.24499 0.24652 0.24996 0.25022 Eigenvalues --- 0.25066 0.25489 0.25773 0.25952 0.26362 Eigenvalues --- 0.29387 0.30071 0.30499 0.31097 0.31914 Eigenvalues --- 0.33355 0.34191 0.34644 0.34946 0.35038 Eigenvalues --- 0.35085 0.35114 0.35344 0.35847 0.35949 Eigenvalues --- 0.35994 0.35999 0.36017 0.36032 0.36163 Eigenvalues --- 0.36424 0.36437 0.36542 0.36796 0.38147 Eigenvalues --- 0.38983 0.40398 0.41221 0.42183 0.42917 Eigenvalues --- 0.43342 0.44036 0.46108 0.46188 0.46837 Eigenvalues --- 0.47210 0.47419 0.47818 0.47936 0.48347 Eigenvalues --- 0.48860 0.49897 0.50118 0.52448 0.53164 Eigenvalues --- 0.53251 0.53643 0.54774 0.56118 0.60375 Eigenvalues --- 0.64789 0.67439 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.96115576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93026937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69736 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56177 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12090 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 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-0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.265581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901346 8.099867 6.702096 2 9 0 -1.709378 11.024734 3.033168 3 9 0 2.316061 9.186781 -0.079993 4 8 0 1.179739 8.318086 4.482428 5 7 0 1.080706 11.283627 4.984210 6 7 0 2.361035 11.070259 5.349759 7 7 0 2.169844 13.016224 4.216807 8 7 0 -0.477954 7.325369 6.511302 9 7 0 3.571144 4.011279 12.033595 10 6 0 2.970056 12.136260 4.868218 11 6 0 0.988177 12.440472 4.307627 12 6 0 0.046255 10.312492 5.238147 13 6 0 0.063993 9.133628 4.235431 14 6 0 -1.255436 8.315252 4.392885 15 6 0 -1.255310 7.085037 3.484851 16 6 0 -1.424476 7.891938 5.821393 17 6 0 -2.169777 7.374175 8.069795 18 6 0 -0.875842 7.028304 7.794873 19 6 0 2.817521 4.523210 11.316906 20 6 0 0.070065 6.386975 8.713325 21 6 0 -0.202959 6.285392 10.081256 22 6 0 0.691542 5.673602 10.937466 23 6 0 1.888497 5.153213 10.435191 24 6 0 2.174736 5.253159 9.071230 25 6 0 1.270530 5.864657 8.222981 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219092 9.180646 1.990404 28 6 0 1.312090 9.638368 0.689194 29 6 0 0.412583 10.539315 0.150873 30 6 0 -0.617437 11.000284 0.958839 31 6 0 -0.707425 10.540671 2.257232 32 1 0 4.028786 12.286942 4.998447 33 1 0 0.053847 12.812383 3.921299 34 1 0 1.008406 7.866718 5.325726 35 1 0 -2.084544 8.968628 4.122034 36 1 0 -2.727044 7.230072 8.978992 37 1 0 -1.115705 6.699229 10.485771 38 1 0 0.474576 5.601429 11.993176 39 1 0 3.099624 4.850594 8.684537 40 1 0 1.485431 5.937077 7.167369 41 1 0 1.940669 8.479218 2.377256 42 1 0 0.521431 10.872227 -0.870351 43 1 0 -1.345858 11.710550 0.596864 44 1 0 -0.908405 10.830187 5.203836 45 1 0 0.195521 9.918147 6.240520 46 1 0 -0.401501 6.452384 3.719473 47 1 0 -2.168072 6.508978 3.625467 48 1 0 -1.191300 7.382881 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625511 5.410546 0.000000 4 O 4.650785 4.215839 4.781374 0.000000 5 N 5.379981 3.414404 5.618631 3.009323 0.000000 6 N 6.192309 4.683687 5.747322 3.118040 1.348478 7 N 7.487602 4.518340 5.757474 4.808676 2.185639 8 N 2.551289 5.224856 7.397063 2.801743 4.519872 9 N 9.329231 12.572993 13.232537 9.015959 10.429917 10 C 7.357237 5.147815 5.797579 4.234681 2.076074 11 C 6.301009 3.302327 5.621476 4.130535 1.343359 12 C 3.965753 2.907141 5.890829 2.415275 1.441415 13 C 3.993285 2.857720 4.868010 1.403926 2.493366 14 C 2.843917 3.065320 5.789801 2.436823 3.823411 15 C 3.753662 3.991417 5.466272 2.906034 5.033211 16 C 1.732055 4.203543 7.105955 2.959116 4.298880 17 C 1.712432 6.237481 9.477728 4.997943 5.947293 18 C 2.538715 6.272166 8.767028 4.106244 5.462205 19 C 8.172784 11.462240 12.324352 7.987084 9.424586 20 C 3.975968 7.545820 9.497675 4.781323 6.237379 21 C 4.689599 8.625903 10.863448 6.114783 7.253278 22 C 6.060855 9.842609 11.677580 6.992792 8.189328 23 C 6.749916 10.109867 11.270385 6.778949 8.243040 24 C 6.283561 9.211710 9.961838 5.607218 7.366626 25 C 4.971298 7.901924 9.003833 4.474292 6.315925 26 C 5.201626 2.364701 3.614795 2.347822 2.873785 27 C 6.351860 3.614409 2.343058 2.637374 3.661223 28 C 7.501667 4.067615 1.342959 4.018618 4.605168 29 C 7.736378 3.611921 2.346460 4.927956 4.935740 30 C 6.827419 2.344306 3.601858 4.779091 4.378080 31 C 5.525181 1.356578 4.054270 3.667802 3.344518 32 H 8.274100 6.195322 6.191524 4.912755 3.114164 33 H 6.218826 2.663349 5.854310 4.667034 2.126338 34 H 4.151495 4.755548 5.716145 0.971719 3.434695 35 H 2.842293 2.356682 6.088510 3.347930 4.015143 36 H 2.443600 7.126565 10.551153 6.055231 6.847522 37 H 4.412086 8.637346 11.384213 6.627963 7.490535 38 H 6.755336 10.698767 12.728205 8.018030 9.043250 39 H 7.106300 9.653211 9.809865 5.776433 7.691058 40 H 4.913039 7.292646 7.985911 3.601605 5.789265 41 H 6.503326 4.498079 2.584499 2.244266 3.924341 42 H 8.760327 4.498581 2.585749 5.967349 5.895585 43 H 7.261572 2.556964 4.498578 5.743262 5.031826 44 H 3.697464 2.321897 6.404437 3.345359 2.051927 45 H 3.620742 3.891051 6.706748 2.572891 2.055823 46 H 4.226046 4.804992 5.412764 2.561887 5.209358 47 H 3.540376 4.577474 6.403788 3.900653 5.932792 48 H 4.648136 3.726062 4.680297 3.266284 5.181859 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840789 6.682916 0.000000 9 N 9.796286 12.006450 7.607503 0.000000 10 C 1.318768 1.356102 6.142734 10.849851 0.000000 11 C 2.201876 1.317602 5.759340 11.722354 2.081982 12 C 2.438211 3.586493 3.289167 9.915051 3.465775 13 C 3.204476 4.416957 2.956872 9.967443 4.226278 14 C 4.645915 5.819165 2.464150 10.010020 5.716715 15 C 5.695421 6.888136 3.133919 10.287063 6.729211 16 C 4.965305 6.461589 1.301107 8.866070 6.183424 17 C 6.448867 8.093859 2.300771 7.744608 7.703600 18 C 5.726547 7.611435 1.376269 6.844332 7.031889 19 C 8.870123 11.088832 6.465763 1.159165 9.978346 20 C 6.204455 8.280983 2.455567 5.378260 7.499939 21 C 7.201116 9.237211 3.728505 4.819447 8.454375 22 C 7.945664 10.063137 4.866927 3.500989 9.153871 23 C 7.816415 10.028679 5.071022 2.586543 8.995773 24 C 6.908161 9.155906 4.228953 3.502546 8.104007 25 C 6.045072 8.246400 2.849688 4.821681 7.312717 26 C 3.639765 4.166819 4.413384 11.320065 4.272211 27 C 4.019943 4.535688 5.173059 11.537772 4.481445 28 C 4.987129 4.958801 6.515456 12.863238 5.143205 29 C 5.577345 5.074925 7.181752 13.920877 5.598593 30 C 5.306257 4.737858 6.659902 13.749204 5.426213 31 C 4.388579 4.271647 5.337409 12.510650 4.784038 32 H 2.094071 2.144407 6.871437 10.871492 1.077299 33 H 3.224688 2.146234 6.090834 12.475583 3.139757 34 H 3.477478 5.394075 1.976845 8.150309 4.720845 35 H 5.068266 5.872974 3.315122 10.915810 6.011627 36 H 7.335320 8.951954 3.340207 7.704440 8.568904 37 H 7.587638 9.486790 4.073719 5.620266 8.821093 38 H 8.809189 10.877731 5.824965 3.481228 9.984812 39 H 7.095808 9.354284 4.862770 3.484676 8.225693 40 H 5.515428 7.699907 2.492521 5.633742 6.776436 41 H 3.965599 4.901111 4.926606 10.764098 4.542960 42 H 6.489463 5.761351 8.250320 14.929340 6.365903 43 H 6.061438 5.212382 7.413747 14.637434 6.087101 44 H 3.281488 3.902384 3.765435 10.639993 4.106206 45 H 2.609649 4.194216 2.692469 8.935638 3.808056 46 H 5.622651 7.067047 2.926134 9.532341 6.707717 47 H 6.655168 7.842923 3.442533 10.482066 7.720822 48 H 5.889268 6.796283 4.133883 11.228925 6.768200 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891765 2.504517 1.499468 2.477728 17 C 7.056483 4.643569 4.773652 3.904013 4.684182 18 C 6.702761 4.262980 4.240908 3.657027 4.327066 19 C 10.731241 8.840080 8.887360 8.883166 9.191953 20 C 7.543071 5.242814 5.253158 4.913390 5.438827 21 C 8.522828 6.303598 6.508255 6.130710 6.727513 22 C 9.478042 7.376851 7.568544 7.321241 7.830954 23 C 9.563564 7.551244 7.590095 7.509479 7.869098 24 C 8.703866 6.694759 6.549673 6.559680 6.806513 25 C 7.658398 5.494663 5.295513 5.201496 5.506276 26 C 3.282497 2.527400 1.516877 2.515965 3.004962 27 C 4.006159 3.633795 2.525196 3.555856 3.570380 28 C 4.588002 4.769671 3.793192 4.696824 4.574576 29 C 4.606985 5.105488 4.333715 5.071825 5.082255 30 C 3.983280 4.384749 3.832076 4.405577 4.702848 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123004 6.638074 7.567857 33 H 1.077284 2.825527 3.692157 4.707526 5.891254 34 H 4.685740 2.629680 1.919823 2.489248 3.020638 35 H 4.640017 2.755355 2.157844 1.089807 2.154425 36 H 7.922928 5.584480 5.823640 4.937167 5.689694 37 H 8.692391 6.476371 6.810634 6.305103 7.012932 38 H 10.300677 8.246695 8.533909 8.253617 8.808245 39 H 9.012314 7.143738 6.881423 7.027708 7.141073 40 H 7.121765 4.993734 4.564503 4.567913 4.731851 41 H 4.508337 3.890296 2.720842 3.782160 3.658523 42 H 5.430350 6.152467 5.413039 6.115312 6.038825 43 H 4.444127 5.043218 4.676257 5.093722 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175300 4.172205 2.769832 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804466 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835225 6.192230 5.725316 10.266966 6.739078 27 C 4.829669 7.190742 6.535533 10.546579 7.370381 28 C 6.072749 8.468958 7.879731 11.890309 8.746477 29 C 6.522130 8.910445 8.509875 12.909591 9.522332 30 C 5.827311 8.131674 7.910421 12.690193 9.049161 31 C 4.498132 6.778721 6.559767 11.432969 7.716139 32 H 7.052047 8.484730 7.715481 10.082938 8.017568 33 H 5.477826 7.192262 7.023138 11.447415 8.015587 34 H 2.482990 4.227690 3.217144 7.095505 3.813915 35 H 2.117255 4.258446 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824347 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667608 3.396988 40 H 3.755090 4.029910 2.675846 4.581719 2.143747 41 H 4.850895 7.107875 6.276023 9.815102 6.929820 42 H 7.579454 9.970215 9.581974 13.932383 10.590942 43 H 6.471760 8.679153 8.599748 13.561375 9.809292 44 H 3.046475 4.663561 4.600961 9.540970 5.745958 45 H 2.627847 3.925898 3.451814 7.858112 4.312734 46 H 2.745335 4.785583 4.143135 8.473772 5.016493 47 H 2.699556 4.527761 4.395851 9.378574 5.559715 48 H 3.427598 5.714361 5.376025 10.151390 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006740 7.895935 6.684625 27 C 8.710144 9.624323 9.379913 8.153312 7.059989 28 C 10.087054 11.005977 10.743991 9.499091 8.426184 29 C 10.820687 11.836535 11.702804 10.517670 9.367360 30 C 10.277183 11.386833 11.413554 10.326498 9.094330 31 C 8.920607 10.049474 10.131265 9.093689 7.833746 32 H 8.930914 9.494494 9.221124 8.336616 7.697489 33 H 8.978454 10.029728 10.220550 9.389453 8.261700 34 H 5.155877 6.033389 5.851864 4.713790 3.531437 35 H 6.800915 8.063123 8.378449 7.512703 6.140760 36 H 2.911771 4.236148 5.266601 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292143 9.094449 8.717532 7.434482 6.438751 42 H 11.895441 12.902681 12.743284 11.538734 10.407959 43 H 10.986002 12.145937 12.257749 11.220844 9.958796 44 H 6.703882 7.875576 8.210833 7.454242 6.206406 45 H 5.301599 6.350078 6.570086 5.804508 4.638596 46 H 6.367071 7.341707 7.213377 6.059409 4.839700 47 H 6.751953 7.895604 8.041530 7.077668 5.777220 48 H 7.782839 8.869972 8.853375 7.735714 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156889 5.156722 5.741519 6.295244 6.289778 33 H 3.372138 4.275006 4.701494 4.417199 3.537018 34 H 3.182256 3.590984 4.972765 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035571 36 H 7.235217 8.259364 9.530753 9.937003 9.109764 37 H 8.321506 9.153141 10.512167 11.130681 10.464692 38 H 10.034525 10.649908 12.032386 12.830693 12.332749 39 H 8.115964 8.191286 9.489129 10.602129 10.550907 40 H 5.859826 6.114952 7.462999 8.459480 8.282751 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359912 3.613781 4.719055 5.486405 5.324578 47 H 3.996871 4.613471 5.525062 5.914068 5.448597 48 H 2.664279 3.040384 3.797228 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744163 0.000000 33 H 2.917076 4.151684 0.000000 34 H 4.416984 5.363598 5.229073 0.000000 35 H 2.800939 7.010856 4.403119 3.497059 0.000000 36 H 7.760218 9.330483 8.029683 5.263579 5.198598 37 H 9.090227 9.370115 9.046038 5.700961 6.825392 38 H 10.980976 10.307993 10.831900 7.061969 8.935434 39 H 9.390466 8.351639 9.765003 4.975119 8.040537 40 H 7.078922 7.175909 7.736682 2.709745 5.586510 41 H 3.358034 5.072439 4.971971 3.152419 4.414308 42 H 3.376654 6.981816 5.190641 6.903738 5.944637 43 H 2.129093 6.970864 3.771614 6.532973 4.526656 44 H 2.967606 5.151715 2.549497 3.531454 2.453364 45 H 4.131517 4.674169 3.711531 2.388722 3.253961 46 H 4.352681 7.436752 6.379473 2.562855 3.053879 47 H 4.501123 8.583181 6.690094 3.850240 2.510665 48 H 3.199862 7.605629 5.764080 3.660759 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941953 2.467360 0.000000 41 H 8.181127 8.846345 10.143817 7.368303 5.441958 42 H 10.992154 12.208835 13.901577 11.584604 9.481031 43 H 9.604292 11.088589 13.057996 11.499207 9.193515 44 H 5.524498 6.708698 8.680303 7.995943 5.790374 45 H 4.823522 5.486611 7.197567 6.331440 4.286238 46 H 5.803059 6.808364 8.363360 6.282951 3.964094 47 H 5.430714 6.943158 8.821892 7.489529 5.120569 48 H 6.718809 8.075280 9.859766 7.988791 5.621814 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375702 6.438424 6.187957 4.650316 4.327081 47 H 4.724577 6.817899 6.074934 4.769786 4.903826 48 H 3.318901 5.105520 4.706289 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457667795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059262118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000014 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2605 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000177 0.000003456 0.000001066 2 9 0.000002083 0.000002960 0.000001371 3 9 -0.000001082 -0.000000854 -0.000000532 4 8 -0.000000374 -0.000000974 -0.000000334 5 7 0.000002814 -0.000000709 0.000000550 6 7 0.000002988 -0.000002391 -0.000000078 7 7 0.000004846 -0.000001816 0.000000536 8 7 -0.000001152 0.000000767 -0.000000189 9 7 -0.000002953 -0.000005512 -0.000002303 10 6 0.000003877 -0.000002720 0.000000067 11 6 0.000004183 -0.000000740 0.000000762 12 6 0.000002132 0.000000378 0.000000602 13 6 0.000000003 0.000000770 0.000000336 14 6 -0.000000480 0.000002263 0.000000388 15 6 -0.000002449 0.000002357 0.000000219 16 6 -0.000000388 0.000001760 0.000000559 17 6 -0.000000539 0.000002254 0.000000523 18 6 -0.000000915 0.000000787 0.000000042 19 6 -0.000002864 -0.000004266 -0.000002086 20 6 -0.000001410 -0.000000542 -0.000000494 21 6 -0.000001005 -0.000000620 -0.000000273 22 6 -0.000001373 -0.000001905 -0.000000934 23 6 -0.000002068 -0.000003209 -0.000001311 24 6 -0.000002626 -0.000003054 -0.000001426 25 6 -0.000001956 -0.000001911 -0.000001055 26 6 0.000000466 0.000000845 0.000000392 27 6 -0.000000358 -0.000000206 -0.000000040 28 6 -0.000000441 0.000000240 -0.000000136 29 6 0.000000592 0.000001279 0.000000490 30 6 0.000001296 0.000002292 0.000001080 31 6 0.000001142 0.000002187 0.000000758 32 1 0.000004203 -0.000004167 -0.000000253 33 1 0.000004487 0.000000897 0.000001245 34 1 -0.000000798 -0.000000650 -0.000000442 35 1 0.000000025 0.000003139 0.000000964 36 1 -0.000000277 0.000002582 0.000000738 37 1 -0.000000400 0.000000343 0.000000014 38 1 -0.000001183 -0.000001887 -0.000000834 39 1 -0.000003156 -0.000004038 -0.000001934 40 1 -0.000002406 -0.000001780 -0.000001079 41 1 -0.000001112 -0.000001024 -0.000000533 42 1 0.000000573 0.000001448 0.000000561 43 1 0.000002025 0.000003226 0.000001435 44 1 0.000002576 0.000001524 0.000000985 45 1 0.000001844 -0.000000044 0.000000408 46 1 -0.000002972 0.000001311 -0.000000303 47 1 -0.000002932 0.000003422 0.000000310 48 1 -0.000002303 0.000002529 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000050 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= -1.05D-11 DEPred=-4.27D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00203 0.00245 0.00338 0.00396 0.00644 Eigenvalues --- 0.00880 0.01120 0.01381 0.01686 0.01763 Eigenvalues --- 0.01848 0.01881 0.01933 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02232 0.02244 Eigenvalues --- 0.02246 0.02256 0.02263 0.02269 0.02282 Eigenvalues --- 0.02298 0.02311 0.02317 0.02322 0.02511 Eigenvalues --- 0.02540 0.02558 0.02762 0.03804 0.04557 Eigenvalues --- 0.04965 0.05015 0.05331 0.05473 0.05609 Eigenvalues --- 0.05704 0.05850 0.06020 0.06439 0.06839 Eigenvalues --- 0.07520 0.08023 0.08332 0.09600 0.12831 Eigenvalues --- 0.15478 0.15729 0.15889 0.15948 0.15985 Eigenvalues --- 0.15996 0.16000 0.16003 0.16004 0.16005 Eigenvalues --- 0.16022 0.16125 0.16231 0.16618 0.17194 Eigenvalues --- 0.19095 0.19662 0.20684 0.22034 0.22234 Eigenvalues --- 0.22867 0.23074 0.23192 0.23839 0.24078 Eigenvalues --- 0.24352 0.24532 0.24664 0.24995 0.25013 Eigenvalues --- 0.25074 0.25521 0.25800 0.25947 0.26411 Eigenvalues --- 0.29375 0.30072 0.30489 0.31173 0.31804 Eigenvalues --- 0.33347 0.34178 0.34619 0.34948 0.35035 Eigenvalues --- 0.35091 0.35114 0.35348 0.35847 0.35949 Eigenvalues --- 0.35982 0.35996 0.36018 0.36030 0.36157 Eigenvalues --- 0.36428 0.36433 0.36534 0.36786 0.38180 Eigenvalues --- 0.38982 0.40401 0.41177 0.42196 0.42917 Eigenvalues --- 0.43345 0.44074 0.46107 0.46202 0.46837 Eigenvalues --- 0.47212 0.47427 0.47804 0.47998 0.48375 Eigenvalues --- 0.48864 0.49837 0.50095 0.52517 0.53153 Eigenvalues --- 0.53260 0.53723 0.54783 0.56063 0.60387 Eigenvalues --- 0.64758 0.67478 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.25737749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02797121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 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0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.662987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901348 8.099867 6.702099 2 9 0 -1.709380 11.024734 3.033165 3 9 0 2.316060 9.186775 -0.079991 4 8 0 1.179737 8.318089 4.482430 5 7 0 1.080709 11.283628 4.984208 6 7 0 2.361035 11.070258 5.349766 7 7 0 2.169857 13.016216 4.216800 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571148 4.011278 12.033590 10 6 0 2.970063 12.136254 4.868222 11 6 0 0.988188 12.440468 4.307617 12 6 0 0.046253 10.312497 5.238146 13 6 0 0.063990 9.133631 4.235432 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255315 7.085041 3.484855 16 6 0 -1.424478 7.891943 5.821396 17 6 0 -2.169779 7.374174 8.069797 18 6 0 -0.875843 7.028306 7.794875 19 6 0 2.817524 4.523209 11.316903 20 6 0 0.070065 6.386976 8.713326 21 6 0 -0.202967 6.285372 10.081254 22 6 0 0.691534 5.673581 10.937462 23 6 0 1.888500 5.153213 10.435190 24 6 0 2.174746 5.253180 9.071231 25 6 0 1.270540 5.864678 8.222984 26 6 0 0.188451 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990405 28 6 0 1.312088 9.638364 0.689194 29 6 0 0.412581 10.539309 0.150871 30 6 0 -0.617439 11.000280 0.958836 31 6 0 -0.707427 10.540670 2.257230 32 1 0 4.028792 12.286933 4.998456 33 1 0 0.053861 12.812382 3.921282 34 1 0 1.008404 7.866724 5.325729 35 1 0 -2.084547 8.968633 4.122039 36 1 0 -2.727046 7.230068 8.978994 37 1 0 -1.115722 6.699192 10.485769 38 1 0 0.474561 5.601393 11.993170 39 1 0 3.099642 4.850630 8.684540 40 1 0 1.485448 5.937113 7.167374 41 1 0 1.940668 8.479218 2.377259 42 1 0 0.521429 10.872219 -0.870354 43 1 0 -1.345860 11.710545 0.596859 44 1 0 -0.908404 10.830195 5.203830 45 1 0 0.195515 9.918154 6.240520 46 1 0 -0.401507 6.452386 3.719478 47 1 0 -2.168077 6.508983 3.625471 48 1 0 -1.191304 7.382883 2.439841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650785 4.215839 4.781374 0.000000 5 N 5.379987 3.414410 5.618630 3.009321 0.000000 6 N 6.192310 4.683695 5.747330 3.118040 1.348478 7 N 7.487611 4.518349 5.757465 4.808669 2.185639 8 N 2.551289 5.224857 7.397061 2.801742 4.519871 9 N 9.329232 12.572995 13.232530 9.015957 10.429916 10 C 7.357241 5.147825 5.797583 4.234677 2.076074 11 C 6.301020 3.302334 5.621466 4.130528 1.343359 12 C 3.965759 2.907142 5.890828 2.415276 1.441415 13 C 3.993287 2.857720 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436823 3.823411 15 C 3.753659 3.991414 5.466272 2.906035 5.033210 16 C 1.732055 4.203545 7.105954 2.959116 4.298881 17 C 1.712432 6.237486 9.477728 4.997943 5.947299 18 C 2.538715 6.272170 8.767027 4.106244 5.462208 19 C 8.172784 11.462243 12.324346 7.987082 9.424586 20 C 3.975968 7.545824 9.497673 4.781323 6.237381 21 C 4.689599 8.625914 10.863450 6.114789 7.253293 22 C 6.060855 9.842619 11.677581 6.992796 8.189342 23 C 6.749917 10.109871 11.270380 6.778948 8.243041 24 C 6.283562 9.211706 9.961828 5.607211 7.366613 25 C 4.971299 7.901920 9.003824 4.474284 6.315911 26 C 5.201629 2.364701 3.614795 2.347822 2.873786 27 C 6.351862 3.614409 2.343058 2.637374 3.661223 28 C 7.501669 4.067615 1.342959 4.018617 4.605169 29 C 7.736381 3.611921 2.346460 4.927956 4.935743 30 C 6.827423 2.344306 3.601858 4.779091 4.378084 31 C 5.525185 1.356578 4.054270 3.667802 3.344522 32 H 8.274102 6.195332 6.191532 4.912751 3.114164 33 H 6.218842 2.663354 5.854294 4.667028 2.126339 34 H 4.151495 4.755548 5.716145 0.971719 3.434691 35 H 2.842293 2.356682 6.088512 3.347930 4.015144 36 H 2.443600 7.126571 10.551153 6.055231 6.847529 37 H 4.412086 8.637364 11.384220 6.627973 7.490563 38 H 6.755336 10.698781 12.728209 8.018037 9.043271 39 H 7.106300 9.653202 9.809850 5.776421 7.691035 40 H 4.913040 7.292634 7.985896 3.601588 5.789236 41 H 6.503327 4.498079 2.584499 2.244264 3.924338 42 H 8.760330 4.498581 2.585749 5.967349 5.895588 43 H 7.261576 2.556964 4.498578 5.743262 5.031831 44 H 3.697476 2.321895 6.404433 3.345359 2.051927 45 H 3.620744 3.891051 6.706750 2.572894 2.055822 46 H 4.226042 4.804990 5.412764 2.561889 5.209358 47 H 3.540372 4.577471 6.403788 3.900654 5.932791 48 H 4.648135 3.726059 4.680297 3.266284 5.181858 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682914 0.000000 9 N 9.796278 12.006446 7.607503 0.000000 10 C 1.318768 1.356102 6.142729 10.849841 0.000000 11 C 2.201876 1.317602 5.759340 11.722354 2.081982 12 C 2.438211 3.586493 3.289169 9.915055 3.465775 13 C 3.204478 4.416955 2.956872 9.967443 4.226278 14 C 4.645915 5.819165 2.464150 10.010020 5.716715 15 C 5.695422 6.888134 3.133919 10.287061 6.729211 16 C 4.965302 6.461590 1.301107 8.866069 6.183422 17 C 6.448866 8.093866 2.300771 7.744608 7.703601 18 C 5.726544 7.611437 1.376269 6.844332 7.031887 19 C 8.870115 11.088828 6.465762 1.159165 9.978337 20 C 6.204450 8.280984 2.455567 5.378260 7.499934 21 C 7.201126 9.237228 3.728506 4.819447 8.454387 22 C 7.945671 10.063152 4.866928 3.500989 9.153880 23 C 7.816409 10.028677 5.071022 2.586543 8.995765 24 C 6.908140 9.155887 4.228952 3.502546 8.103983 25 C 6.045050 8.246380 2.849687 4.821681 7.312694 26 C 3.639771 4.166817 4.413384 11.320063 4.272215 27 C 4.019949 4.535681 5.173058 11.537768 4.481447 28 C 4.987138 4.958795 6.515455 12.863233 5.143210 29 C 5.577355 5.074925 7.181751 13.920874 5.598602 30 C 5.306267 4.737863 6.659903 13.749203 5.426224 31 C 4.388588 4.271651 5.337409 12.510650 4.784046 32 H 2.094071 2.144407 6.871430 10.871477 1.077299 33 H 3.224688 2.146234 6.090837 12.475587 3.139757 34 H 3.477473 5.394067 1.976845 8.150308 4.720838 35 H 5.068268 5.872977 3.315122 10.915810 6.011630 36 H 7.335319 8.951964 3.340207 7.704442 8.568906 37 H 7.587659 9.486822 4.073722 5.620265 8.821118 38 H 8.809204 10.877755 5.824967 3.481228 9.984830 39 H 7.095775 9.354250 4.862768 3.484676 8.225655 40 H 5.515390 7.699871 2.492518 5.633741 6.776396 41 H 3.965602 4.901101 4.926604 10.764092 4.542958 42 H 6.489474 5.761352 8.250319 14.929336 6.365913 43 H 6.061449 5.212390 7.413747 14.637435 6.087114 44 H 3.281487 3.902385 3.765441 10.640002 4.106206 45 H 2.609647 4.194217 2.692470 8.935645 3.808055 46 H 5.622652 7.067043 2.926133 9.532337 6.707716 47 H 6.655169 7.842922 3.442535 10.482066 7.720822 48 H 5.889270 6.796280 4.133883 11.228922 6.768201 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864371 3.896740 2.549638 1.529038 0.000000 16 C 5.366710 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643576 4.773654 3.904013 4.684179 18 C 6.702767 4.262985 4.240910 3.657028 4.327065 19 C 10.731242 8.840084 8.887360 8.883166 9.191952 20 C 7.543075 5.242820 5.253159 4.913390 5.438826 21 C 8.522848 6.303614 6.508262 6.130712 6.727510 22 C 9.478059 7.376865 7.568551 7.321243 7.830951 23 C 9.563566 7.551249 7.590096 7.509479 7.869097 24 C 8.703853 6.694753 6.549668 6.559678 6.806514 25 C 7.658384 5.494656 5.295507 5.201494 5.506278 26 C 3.282493 2.527399 1.516877 2.515965 3.004961 27 C 4.006151 3.633794 2.525196 3.555856 3.570380 28 C 4.587994 4.769670 3.793192 4.696824 4.574575 29 C 4.606981 5.105488 4.333715 5.071825 5.082253 30 C 3.983280 4.384749 3.832076 4.405577 4.702846 31 C 3.269317 3.083173 2.547180 3.132701 3.707913 32 H 3.121875 4.451569 5.123005 6.638074 7.567857 33 H 1.077284 2.825528 3.692154 4.707527 5.891252 34 H 4.685733 2.629679 1.919823 2.489249 3.020641 35 H 4.640019 2.755354 2.157845 1.089807 2.154425 36 H 7.922941 5.584488 5.823642 4.937168 5.689691 37 H 8.692424 6.476396 6.810647 6.305107 7.012928 38 H 10.300703 8.246715 8.533919 8.253619 8.808240 39 H 9.012288 7.143725 6.881413 7.027705 7.141076 40 H 7.121735 4.993716 4.564489 4.567910 4.731857 41 H 4.508326 3.890294 2.720842 3.782161 3.658525 42 H 5.430346 6.152467 5.413039 6.115312 6.038823 43 H 4.444130 5.043219 4.676257 5.093721 5.453807 44 H 2.644473 1.086535 2.182126 2.665141 4.135384 45 H 3.275135 1.087446 2.157117 2.843992 4.210122 46 H 6.175297 4.172206 2.769832 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815319 4.236118 2.804466 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710125 1.397988 26 C 3.835225 6.192233 5.725317 10.266965 6.739079 27 C 4.829669 7.190743 6.535532 10.546576 7.370380 28 C 6.072749 8.468959 7.879730 11.890305 8.746475 29 C 6.522131 8.910447 8.509875 12.909588 9.522332 30 C 5.827312 8.131678 7.910423 12.690192 9.049163 31 C 4.498133 6.778725 6.559770 11.432969 7.716141 32 H 7.052044 8.484729 7.715476 10.082924 8.017560 33 H 5.477832 7.192278 7.023148 11.447420 8.015596 34 H 2.482990 4.227690 3.217144 7.095504 3.813915 35 H 2.117255 4.258446 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720947 2.721537 4.571226 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157502 5.874775 4.619335 2.667608 3.396988 40 H 3.755088 4.029912 2.675846 4.581718 2.143747 41 H 4.850894 7.107875 6.276021 9.815096 6.929817 42 H 7.579454 9.970217 9.581975 13.932380 10.590942 43 H 6.471761 8.679157 8.599751 13.561375 9.809294 44 H 3.046481 4.663574 4.600971 9.540979 5.745968 45 H 2.627846 3.925902 3.451819 7.858119 4.312740 46 H 2.745333 4.785578 4.143132 8.473769 5.016490 47 H 2.699556 4.527758 4.395850 9.378574 5.559715 48 H 3.427598 5.714359 5.376024 10.151387 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006739 7.895929 6.684618 27 C 8.710149 9.624325 9.379910 8.153304 7.059981 28 C 10.087058 11.005979 10.743987 9.499083 8.426175 29 C 10.820692 11.836539 11.702802 10.517662 9.367352 30 C 10.277191 11.386839 11.413554 10.326491 9.094324 31 C 8.920616 10.049481 10.131266 9.093684 7.833740 32 H 8.930922 9.494499 9.221112 8.336586 7.697461 33 H 8.978478 10.029750 10.220556 9.389445 8.261691 34 H 5.155881 6.033393 5.851863 4.713783 3.531429 35 H 6.800918 8.063125 8.378449 7.512701 6.140757 36 H 2.911770 4.236147 5.266602 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079697 41 H 8.292145 9.094449 8.717527 7.434473 6.438742 42 H 11.895446 12.902686 12.743282 11.538726 10.407951 43 H 10.986012 12.145945 12.257750 11.220839 9.958790 44 H 6.703903 7.875595 8.210842 7.454241 6.206404 45 H 5.301616 6.350095 6.570093 5.804504 4.638590 46 H 6.367065 7.341701 7.213374 6.059410 4.839702 47 H 6.751947 7.895599 8.041530 7.077674 5.777227 48 H 7.782836 8.869969 8.853373 7.735714 6.466094 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156894 5.156727 5.741528 6.295257 6.289791 33 H 3.372131 4.274993 4.701480 4.417187 3.537011 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707922 3.937363 4.875458 4.947003 4.035572 36 H 7.235220 8.259365 9.530754 9.937006 9.109768 37 H 8.321518 9.153150 10.512177 11.130692 10.464707 38 H 10.034534 10.649914 12.032392 12.830701 12.332760 39 H 8.115952 8.191272 9.489115 10.602116 10.550896 40 H 5.859812 6.114937 7.462984 8.459466 8.282738 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894395 4.192058 5.170395 5.230871 4.258352 45 H 3.444216 4.433408 5.669412 6.125094 5.452346 46 H 3.359912 3.613782 4.719055 5.486404 5.324576 47 H 3.996870 4.613471 5.525061 5.914065 5.448593 48 H 2.664277 3.040384 3.797226 4.216023 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744173 0.000000 33 H 2.917071 4.151684 0.000000 34 H 4.416984 5.363590 5.229069 0.000000 35 H 2.800941 7.010859 4.403124 3.497059 0.000000 36 H 7.760222 9.330483 8.029702 5.263579 5.198598 37 H 9.090242 9.370137 9.046076 5.700969 6.825397 38 H 10.980987 10.308008 10.831931 7.061974 8.935438 39 H 9.390455 8.351595 9.764984 4.975109 8.040534 40 H 7.078909 7.175864 7.736659 2.709728 5.586506 41 H 3.358034 5.072439 4.971957 3.152418 4.414310 42 H 3.376654 6.981830 5.190629 6.903738 5.944639 43 H 2.129093 6.970880 3.771611 6.532973 4.526658 44 H 2.967603 5.151715 2.549500 3.531455 2.453365 45 H 4.131517 4.674168 3.711534 2.388723 3.253957 46 H 4.352680 7.436752 6.379470 2.562859 3.053879 47 H 4.501120 8.583180 6.690093 3.850243 2.510664 48 H 3.199859 7.605631 5.764075 3.660760 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181126 8.846351 10.143820 7.368288 5.441942 42 H 10.992157 12.208847 13.901585 11.584590 9.481017 43 H 9.604297 11.088604 13.058008 11.499196 9.193503 44 H 5.524512 6.708729 8.680328 7.995935 5.790362 45 H 4.823527 5.486638 7.197588 6.331429 4.286220 46 H 5.803054 6.808356 8.363352 6.282954 3.964101 47 H 5.430710 6.943148 8.821884 7.489538 5.120582 48 H 6.718807 8.075277 9.859762 7.988792 5.621817 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240345 4.710686 0.000000 45 H 4.476704 7.181991 6.118775 1.767818 0.000000 46 H 3.375704 6.438423 6.187955 4.650318 4.327082 47 H 4.724579 6.817897 6.074930 4.769787 4.903825 48 H 3.318902 5.105518 4.706286 4.427598 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2456350814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2057945150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3468 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 89. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000095 0.000003446 0.000001021 2 9 0.000002102 0.000003006 0.000001351 3 9 -0.000001137 -0.000000831 -0.000000497 4 8 -0.000000555 -0.000000810 -0.000000312 5 7 0.000002980 -0.000000752 0.000000609 6 7 0.000002978 -0.000002377 -0.000000089 7 7 0.000004788 -0.000001761 0.000000710 8 7 -0.000001050 0.000000715 -0.000000051 9 7 -0.000002991 -0.000005482 -0.000002315 10 6 0.000003924 -0.000002838 -0.000000040 11 6 0.000004166 -0.000000551 0.000000702 12 6 0.000002027 0.000000419 0.000000573 13 6 0.000000227 0.000000624 0.000000309 14 6 -0.000000518 0.000002205 0.000000466 15 6 -0.000002363 0.000002351 0.000000182 16 6 -0.000000588 0.000001869 0.000000462 17 6 -0.000000462 0.000002180 0.000000511 18 6 -0.000000935 0.000000783 0.000000054 19 6 -0.000002562 -0.000004474 -0.000001827 20 6 -0.000001378 -0.000000548 -0.000000456 21 6 -0.000001032 -0.000000599 -0.000000419 22 6 -0.000001520 -0.000001813 -0.000000867 23 6 -0.000002184 -0.000003131 -0.000001391 24 6 -0.000002578 -0.000003063 -0.000001613 25 6 -0.000002113 -0.000001824 -0.000001054 26 6 0.000000379 0.000000894 0.000000332 27 6 -0.000000398 -0.000000145 -0.000000103 28 6 -0.000000343 0.000000171 -0.000000121 29 6 0.000000551 0.000001307 0.000000514 30 6 0.000001330 0.000002291 0.000001026 31 6 0.000001170 0.000002093 0.000000838 32 1 0.000004193 -0.000004176 -0.000000266 33 1 0.000004442 0.000000785 0.000001241 34 1 -0.000000804 -0.000000697 -0.000000429 35 1 0.000000051 0.000003158 0.000000939 36 1 -0.000000278 0.000002596 0.000000702 37 1 -0.000000385 0.000000349 0.000000009 38 1 -0.000001156 -0.000001897 -0.000000800 39 1 -0.000003125 -0.000004063 -0.000001919 40 1 -0.000002414 -0.000001789 -0.000001064 41 1 -0.000001118 -0.000001040 -0.000000553 42 1 0.000000568 0.000001456 0.000000558 43 1 0.000002033 0.000003237 0.000001424 44 1 0.000002577 0.000001481 0.000001017 45 1 0.000001875 -0.000000027 0.000000420 46 1 -0.000002989 0.000001318 -0.000000301 47 1 -0.000002957 0.000003397 0.000000319 48 1 -0.000002333 0.000002559 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001875 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 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= -2.05D-11 DEPred=-3.66D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00234 0.00325 0.00363 0.00649 Eigenvalues --- 0.00871 0.01123 0.01381 0.01687 0.01765 Eigenvalues --- 0.01847 0.01893 0.01931 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02233 0.02243 Eigenvalues --- 0.02246 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02323 0.02515 Eigenvalues --- 0.02540 0.02582 0.02751 0.03804 0.04557 Eigenvalues --- 0.04971 0.05017 0.05341 0.05467 0.05608 Eigenvalues --- 0.05705 0.05916 0.06063 0.06452 0.06869 Eigenvalues --- 0.07535 0.08046 0.08304 0.09616 0.12841 Eigenvalues --- 0.15502 0.15737 0.15889 0.15946 0.15983 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16023 0.16130 0.16209 0.16609 0.17209 Eigenvalues --- 0.19116 0.19594 0.20767 0.22035 0.22221 Eigenvalues --- 0.22878 0.23050 0.23217 0.23844 0.24084 Eigenvalues --- 0.24380 0.24531 0.24665 0.24995 0.25012 Eigenvalues --- 0.25073 0.25555 0.25795 0.25921 0.26470 Eigenvalues --- 0.29394 0.30077 0.30521 0.31225 0.31759 Eigenvalues --- 0.33345 0.34218 0.34618 0.34950 0.35034 Eigenvalues --- 0.35092 0.35117 0.35348 0.35849 0.35949 Eigenvalues --- 0.35988 0.35997 0.36020 0.36028 0.36158 Eigenvalues --- 0.36428 0.36438 0.36534 0.36803 0.38188 Eigenvalues --- 0.38994 0.40399 0.41222 0.42206 0.42917 Eigenvalues --- 0.43324 0.44064 0.46108 0.46200 0.46862 Eigenvalues --- 0.47224 0.47446 0.47823 0.48047 0.48440 Eigenvalues --- 0.48863 0.49776 0.50135 0.52585 0.53158 Eigenvalues --- 0.53286 0.53755 0.54787 0.55986 0.60422 Eigenvalues --- 0.64567 0.67519 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.41393948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97480967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12090 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 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2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13965 D30 1.24183 0.00000 0.00000 0.00001 0.00001 1.24184 D31 -2.92891 0.00000 0.00000 0.00001 0.00001 -2.92890 D32 -0.81840 0.00000 0.00000 0.00001 0.00001 -0.81839 D33 -2.93207 0.00000 0.00000 0.00001 0.00001 -2.93206 D34 -0.81962 0.00000 0.00000 0.00001 0.00001 -0.81961 D35 1.29089 0.00000 0.00000 0.00001 0.00001 1.29089 D36 -0.84846 0.00000 0.00000 0.00001 0.00001 -0.84845 D37 1.26399 0.00000 0.00000 0.00001 0.00001 1.26400 D38 -2.90869 0.00000 0.00000 0.00001 0.00001 -2.90868 D39 -0.97590 0.00000 0.00000 0.00000 0.00000 -0.97590 D40 1.14915 0.00000 0.00000 0.00000 0.00000 1.14915 D41 -3.07120 0.00000 0.00000 0.00000 0.00000 -3.07120 D42 -3.08054 0.00000 0.00000 0.00000 0.00000 -3.08054 D43 -0.95548 0.00000 0.00000 0.00000 0.00000 -0.95548 D44 1.10735 0.00000 0.00000 0.00000 0.00000 1.10735 D45 1.07679 0.00000 0.00000 0.00000 0.00000 1.07680 D46 -3.08134 0.00000 0.00000 0.00000 0.00000 -3.08133 D47 -1.01850 0.00000 0.00000 0.00000 0.00000 -1.01850 D48 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0.00001 0.00001 1.28738 D67 0.24608 0.00000 0.00000 0.00001 0.00001 0.24610 D68 -2.90453 0.00000 0.00000 0.00001 0.00001 -2.90452 D69 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.11256 -0.00000 0.00000 0.00000 0.00000 3.11256 D72 -0.01996 -0.00000 0.00000 -0.00000 -0.00000 -0.01996 D73 2.93899 -0.00000 0.00000 -0.00000 -0.00000 2.93899 D74 -0.20197 -0.00000 0.00000 -0.00000 -0.00000 -0.20197 D75 -0.21213 -0.00000 0.00000 0.00000 0.00000 -0.21213 D76 2.93010 0.00000 0.00000 0.00000 0.00000 2.93010 D77 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D78 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D79 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D80 3.12059 -0.00000 0.00000 -0.00000 -0.00000 3.12059 D81 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D82 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D83 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D84 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D85 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D87 -3.12215 0.00000 0.00000 0.00000 0.00000 -3.12215 D88 0.01181 0.00000 0.00000 0.00000 0.00000 0.01181 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D92 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D95 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D97 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02944 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000016 0.000004 NO Predicted change in Energy=-5.373538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099847 6.702089 2 9 0 -1.709370 11.024744 3.033178 3 9 0 2.316050 9.186776 -0.080000 4 8 0 1.179735 8.318074 4.482421 5 7 0 1.080718 11.283617 4.984208 6 7 0 2.361050 11.070239 5.349740 7 7 0 2.169856 13.016215 4.216807 8 7 0 -0.477956 7.325373 6.511304 9 7 0 3.571151 4.011309 12.033607 10 6 0 2.970072 12.136242 4.868200 11 6 0 0.988187 12.440468 4.307636 12 6 0 0.046265 10.312485 5.238149 13 6 0 0.063993 9.133623 4.235430 14 6 0 -1.255440 8.315255 4.392886 15 6 0 -1.255323 7.085042 3.484848 16 6 0 -1.424480 7.891936 5.821393 17 6 0 -2.169787 7.374155 8.069789 18 6 0 -0.875846 7.028298 7.794872 19 6 0 2.817526 4.523233 11.316916 20 6 0 0.070062 6.386976 8.713325 21 6 0 -0.202976 6.285367 10.081252 22 6 0 0.691527 5.673584 10.937464 23 6 0 1.888500 5.153228 10.435198 24 6 0 2.174753 5.253199 9.071241 25 6 0 1.270545 5.864689 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180641 1.990399 28 6 0 1.312083 9.638368 0.689191 29 6 0 0.412580 10.539321 0.150875 30 6 0 -0.617435 11.000294 0.958846 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028804 12.286916 4.998417 33 1 0 0.053854 12.812389 3.921323 34 1 0 1.008404 7.866710 5.325721 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230044 8.978982 37 1 0 -1.115736 6.699179 10.485762 38 1 0 0.474549 5.601393 11.993171 39 1 0 3.099655 4.850658 8.684554 40 1 0 1.485457 5.937127 7.167381 41 1 0 1.940660 8.479208 2.377247 42 1 0 0.521427 10.872236 -0.870348 43 1 0 -1.345853 11.710566 0.596876 44 1 0 -0.908393 10.830184 5.203844 45 1 0 0.195534 9.918138 6.240521 46 1 0 -0.401517 6.452383 3.719466 47 1 0 -2.168088 6.508988 3.625464 48 1 0 -1.191314 7.382889 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380002 3.414400 5.618628 3.009326 0.000000 6 N 6.192333 4.683679 5.747306 3.118038 1.348478 7 N 7.487622 4.518333 5.757476 4.808682 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519866 9 N 9.329232 12.572983 13.232543 9.015958 10.429897 10 C 7.357261 5.147806 5.797566 4.234683 2.076074 11 C 6.301027 3.302323 5.621484 4.130542 1.343359 12 C 3.965772 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857720 4.868010 1.403926 2.493366 14 C 2.843916 3.065320 5.789801 2.436822 3.823411 15 C 3.753650 3.991417 5.466272 2.906033 5.033210 16 C 1.732055 4.203544 7.105955 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947310 18 C 2.538715 6.272166 8.767031 4.106247 5.462208 19 C 8.172784 11.462231 12.324358 7.987083 9.424569 20 C 3.975968 7.545816 9.497679 4.781325 6.237375 21 C 4.689598 8.625906 10.863458 6.114793 7.253292 22 C 6.060854 9.842609 11.677590 6.992800 8.189335 23 C 6.749917 10.109860 11.270390 6.778949 8.243026 24 C 6.283563 9.211696 9.961837 5.607208 7.366594 25 C 4.971300 7.901911 9.003832 4.474282 6.315895 26 C 5.201632 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344306 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274125 6.195312 6.191504 4.912754 3.114164 33 H 6.218840 2.663351 5.854330 4.667045 2.126339 34 H 4.151501 4.755547 5.716146 0.971719 3.434693 35 H 2.842293 2.356683 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551155 6.055237 6.847542 37 H 4.412084 8.637356 11.384227 6.627980 7.490567 38 H 6.755335 10.698771 12.728219 8.018042 9.043267 39 H 7.106301 9.653191 9.809860 5.776416 7.691010 40 H 4.913042 7.292627 7.985902 3.601581 5.789216 41 H 6.503329 4.498079 2.584499 2.244265 3.924341 42 H 8.760330 4.498581 2.585749 5.967349 5.895580 43 H 7.261578 2.556964 4.498578 5.743262 5.031820 44 H 3.697483 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226035 4.804992 5.412764 2.561886 5.209359 47 H 3.540358 4.577474 6.403788 3.900652 5.932791 48 H 4.648126 3.726062 4.680297 3.266283 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796271 12.006429 7.607504 0.000000 10 C 1.318768 1.356102 6.142731 10.849834 0.000000 11 C 2.201876 1.317602 5.759334 11.722331 2.081982 12 C 2.438211 3.586494 3.289159 9.915033 3.465775 13 C 3.204472 4.416959 2.956869 9.967438 4.226276 14 C 4.645913 5.819165 2.464151 10.010022 5.716713 15 C 5.695417 6.888137 3.133926 10.287078 6.729208 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093875 2.300771 7.744608 7.703622 18 C 5.726557 7.611439 1.376269 6.844333 7.031897 19 C 8.870110 11.088813 6.465764 1.159165 9.978332 20 C 6.204457 8.280980 2.455568 5.378261 7.499940 21 C 7.201141 9.237227 3.728506 4.819447 8.454400 22 C 7.945682 10.063147 4.866928 3.500989 9.153889 23 C 7.816407 10.028665 5.071023 2.586543 8.995763 24 C 6.908128 9.155871 4.228953 3.502546 8.103972 25 C 6.045041 8.246368 2.849688 4.821681 7.312686 26 C 3.639754 4.166819 4.413383 11.320062 4.272203 27 C 4.019929 4.535690 5.173059 11.537774 4.481435 28 C 4.987114 4.958801 6.515457 12.863240 5.143191 29 C 5.577329 5.074921 7.181752 13.920877 5.598577 30 C 5.306243 4.737852 6.659901 13.749200 5.426198 31 C 4.388567 4.271642 5.337407 12.510645 4.784026 32 H 2.094071 2.144406 6.871435 10.871477 1.077299 33 H 3.224688 2.146234 6.090826 12.475558 3.139757 34 H 3.477474 5.394077 1.976845 8.150308 4.720843 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335348 8.951975 3.340207 7.704441 8.568931 37 H 7.587684 9.486826 4.073721 5.620265 8.821139 38 H 8.809219 10.877752 5.824967 3.481228 9.984843 39 H 7.095753 9.354230 4.862769 3.484677 8.225635 40 H 5.515372 7.699856 2.492520 5.633742 6.776381 41 H 3.965587 4.901117 4.926607 10.764102 4.542953 42 H 6.489446 5.761347 8.250320 14.929340 6.365886 43 H 6.061424 5.212373 7.413745 14.637428 6.087086 44 H 3.281489 3.902382 3.765425 10.639973 4.106206 45 H 2.609653 4.194216 2.692460 8.935618 3.808058 46 H 5.622647 7.067050 2.926143 9.532360 6.707715 47 H 6.655165 7.842923 3.442543 10.482086 7.720820 48 H 5.889260 6.796282 4.133890 11.228940 6.768193 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560584 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643582 4.773657 3.904012 4.684177 18 C 6.702762 4.262980 4.240910 3.657028 4.327069 19 C 10.731221 8.840064 8.887355 8.883168 9.191967 20 C 7.543065 5.242808 5.253157 4.913391 5.438834 21 C 8.522839 6.303606 6.508262 6.130712 6.727516 22 C 9.478045 7.376853 7.568549 7.321244 7.830960 23 C 9.563548 7.551230 7.590092 7.509481 7.869110 24 C 8.703833 6.694732 6.549662 6.559681 6.806531 25 C 7.658368 5.494636 5.295501 5.201497 5.506293 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769670 3.793192 4.696824 4.574576 29 C 4.606989 5.105487 4.333715 5.071825 5.082255 30 C 3.983280 4.384748 3.832076 4.405578 4.702848 31 C 3.269317 3.083172 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077285 2.825528 3.692165 4.707530 5.891261 34 H 4.685741 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922944 5.584495 5.823646 4.937167 5.689687 37 H 8.692419 6.476393 6.810649 6.305106 7.012929 38 H 10.300690 8.246704 8.533917 8.253620 8.808248 39 H 9.012265 7.143700 6.881405 7.027709 7.141096 40 H 7.121718 4.993693 4.564481 4.567914 4.731875 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152466 5.413039 6.115312 6.038825 43 H 4.444125 5.043217 4.676257 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843996 4.210125 46 H 6.175304 4.172205 2.769832 2.157074 1.088250 47 H 6.753509 4.687291 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266964 6.739078 27 C 4.829669 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052052 8.484755 7.715492 10.082926 8.017573 33 H 5.477827 7.192269 7.023135 11.447392 8.015578 34 H 2.482992 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721536 4.571227 2.155254 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815106 6.929824 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663571 4.600958 9.540951 5.745949 45 H 2.627852 3.925916 3.451816 7.858093 4.312727 46 H 2.745334 4.785577 4.143139 8.473790 5.016503 47 H 2.699556 4.527752 4.395854 9.378593 5.559725 48 H 3.427598 5.714356 5.376027 10.151404 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006738 7.895926 6.684616 27 C 8.710153 9.624330 9.379914 8.153307 7.059984 28 C 10.087062 11.005985 10.743993 9.499088 8.426179 29 C 10.820694 11.836541 11.702804 10.517664 9.367354 30 C 10.277189 11.386836 11.413551 10.326489 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930944 9.494517 9.221117 8.336581 7.697459 33 H 8.978458 10.029726 10.220531 9.389421 8.261671 34 H 5.155886 6.033396 5.851864 4.713781 3.531426 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911768 4.236146 5.266602 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292153 9.094458 8.717536 7.434479 6.438747 42 H 11.895448 12.902688 12.743285 11.538729 10.407954 43 H 10.986007 12.145939 12.257745 11.220834 9.958787 44 H 6.703886 7.875574 8.210816 7.454214 6.206380 45 H 5.301608 6.350080 6.570070 5.804476 4.638564 46 H 6.367075 7.341715 7.213393 6.059431 4.839722 47 H 6.751954 7.895609 8.041547 7.077695 5.777245 48 H 7.782842 8.869978 8.853388 7.735731 6.466108 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156878 5.156708 5.741499 6.295222 6.289759 33 H 3.372152 4.275023 4.701513 4.417216 3.537031 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235223 8.259368 9.530756 9.937007 9.109768 37 H 8.321519 9.153155 10.512181 11.130693 10.464704 38 H 10.034534 10.649920 12.032397 12.830703 12.332757 39 H 8.115949 8.191275 9.489120 10.602118 10.550893 40 H 5.859809 6.114939 7.462988 8.459468 8.282737 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359912 3.613781 4.719056 5.486406 5.324578 47 H 3.996870 4.613471 5.525061 5.914067 5.448596 48 H 2.664278 3.040383 3.797227 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917087 4.151684 0.000000 34 H 4.416984 5.363596 5.229076 0.000000 35 H 2.800940 7.010853 4.403121 3.497060 0.000000 36 H 7.760223 9.330515 8.029693 5.263585 5.198598 37 H 9.090239 9.370169 9.046057 5.700976 6.825394 38 H 10.980982 10.308032 10.831905 7.061979 8.935435 39 H 9.390449 8.351578 9.764959 4.975103 8.040535 40 H 7.078905 7.175851 7.736641 2.709720 5.586508 41 H 3.358034 5.072427 4.971988 3.152420 4.414308 42 H 3.376654 6.981792 5.190658 6.903739 5.944638 43 H 2.129093 6.970845 3.771624 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531450 2.453364 45 H 4.131516 4.674173 3.711528 2.388717 3.253963 46 H 4.352681 7.436749 6.379481 2.562861 3.053879 47 H 4.501122 8.583177 6.690099 3.850245 2.510664 48 H 3.199862 7.605620 5.764089 3.660763 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846360 10.143830 7.368294 5.441945 42 H 10.992157 12.208848 13.901586 11.584594 9.481021 43 H 9.604297 11.088599 13.058001 11.499191 9.193501 44 H 5.524511 6.708715 8.680308 7.995906 5.790337 45 H 4.823542 5.486639 7.197577 6.331395 4.286189 46 H 5.803051 6.808362 8.363365 6.282979 3.964124 47 H 5.430702 6.943149 8.821892 7.489564 5.120605 48 H 6.718803 8.075278 9.859769 7.988812 5.621835 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375702 6.438425 6.187958 4.650316 4.327082 47 H 4.724576 6.817899 6.074934 4.769784 4.903828 48 H 3.318899 5.105520 4.706290 4.427598 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457844431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059438763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000016 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 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 -0.000000132 0.000003438 0.000001034 2 9 0.000002091 0.000002940 0.000001369 3 9 -0.000001076 -0.000000853 -0.000000536 4 8 -0.000000414 -0.000000882 -0.000000334 5 7 0.000002887 -0.000000629 0.000000576 6 7 0.000002765 -0.000002434 -0.000000222 7 7 0.000004878 -0.000001815 0.000000353 8 7 -0.000001109 0.000000736 -0.000000175 9 7 -0.000002991 -0.000005496 -0.000002348 10 6 0.000004013 -0.000002672 0.000000281 11 6 0.000004004 -0.000000888 0.000000870 12 6 0.000002188 0.000000538 0.000000581 13 6 0.000000038 0.000000822 0.000000262 14 6 -0.000000496 0.000002252 0.000000403 15 6 -0.000002436 0.000002320 0.000000173 16 6 -0.000000506 0.000001834 0.000000535 17 6 -0.000000506 0.000002282 0.000000556 18 6 -0.000000916 0.000000772 0.000000001 19 6 -0.000002697 -0.000004372 -0.000001912 20 6 -0.000001403 -0.000000537 -0.000000505 21 6 -0.000001004 -0.000000618 -0.000000271 22 6 -0.000001419 -0.000001875 -0.000000888 23 6 -0.000002178 -0.000003145 -0.000001392 24 6 -0.000002607 -0.000003058 -0.000001507 25 6 -0.000001981 -0.000001891 -0.000001063 26 6 0.000000429 0.000000865 0.000000306 27 6 -0.000000502 -0.000000123 0.000000037 28 6 -0.000000395 0.000000203 -0.000000125 29 6 0.000000548 0.000001287 0.000000500 30 6 0.000001262 0.000002289 0.000001138 31 6 0.000001317 0.000002049 0.000000808 32 1 0.000004241 -0.000004161 -0.000000246 33 1 0.000004526 0.000000875 0.000001256 34 1 -0.000000794 -0.000000698 -0.000000424 35 1 0.000000052 0.000003113 0.000000972 36 1 -0.000000293 0.000002577 0.000000739 37 1 -0.000000401 0.000000350 0.000000014 38 1 -0.000001167 -0.000001888 -0.000000831 39 1 -0.000003144 -0.000004062 -0.000001929 40 1 -0.000002413 -0.000001795 -0.000001073 41 1 -0.000001099 -0.000001031 -0.000000543 42 1 0.000000575 0.000001457 0.000000541 43 1 0.000002025 0.000003236 0.000001413 44 1 0.000002644 0.000001495 0.000001030 45 1 0.000001836 -0.000000059 0.000000371 46 1 -0.000002987 0.000001311 -0.000000306 47 1 -0.000002936 0.000003414 0.000000313 48 1 -0.000002318 0.000002529 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000050 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 2.50D-11 DEPred=-5.37D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00244 0.00340 0.00367 0.00638 Eigenvalues --- 0.00873 0.01121 0.01381 0.01686 0.01765 Eigenvalues --- 0.01849 0.01881 0.01932 0.02114 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02233 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02268 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02323 0.02517 Eigenvalues --- 0.02549 0.02569 0.02765 0.03806 0.04558 Eigenvalues --- 0.04969 0.05017 0.05350 0.05449 0.05606 Eigenvalues --- 0.05705 0.05881 0.06010 0.06464 0.06848 Eigenvalues --- 0.07544 0.08034 0.08294 0.09611 0.12840 Eigenvalues --- 0.15516 0.15739 0.15889 0.15932 0.15981 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16024 0.16133 0.16232 0.16630 0.17189 Eigenvalues --- 0.19076 0.19551 0.20785 0.22039 0.22216 Eigenvalues --- 0.22871 0.23034 0.23197 0.23843 0.24100 Eigenvalues --- 0.24391 0.24559 0.24674 0.24995 0.25003 Eigenvalues --- 0.25071 0.25591 0.25799 0.25905 0.26530 Eigenvalues --- 0.29399 0.30070 0.30535 0.31323 0.31584 Eigenvalues --- 0.33365 0.34256 0.34607 0.34952 0.35029 Eigenvalues --- 0.35088 0.35119 0.35349 0.35849 0.35949 Eigenvalues --- 0.35976 0.35997 0.36021 0.36027 0.36157 Eigenvalues --- 0.36426 0.36452 0.36532 0.36822 0.38197 Eigenvalues --- 0.39021 0.40386 0.41206 0.42215 0.42916 Eigenvalues --- 0.43339 0.43998 0.46106 0.46221 0.46872 Eigenvalues --- 0.47214 0.47435 0.47775 0.48041 0.48448 Eigenvalues --- 0.48873 0.49633 0.50107 0.52553 0.53114 Eigenvalues --- 0.53315 0.53755 0.54840 0.55938 0.60436 Eigenvalues --- 0.64429 0.67573 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.97181953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99105471D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 0.00000 0.00000 -0.00000 -0.00000 2.12090 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 0.00000 0.00000 3.13359 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 0.00000 0.00000 0.00000 0.00000 1.22532 D6 -0.87093 -0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95283 -0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07648 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000014 0.000004 NO Predicted change in Energy=-5.832888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099860 6.702096 2 9 0 -1.709380 11.024735 3.033167 3 9 0 2.316059 9.186777 -0.079992 4 8 0 1.179737 8.318087 4.482428 5 7 0 1.080710 11.283626 4.984209 6 7 0 2.361037 11.070253 5.349763 7 7 0 2.169859 13.016214 4.216801 8 7 0 -0.477955 7.325375 6.511305 9 7 0 3.571149 4.011284 12.033593 10 6 0 2.970065 12.136251 4.868220 11 6 0 0.988189 12.440468 4.307620 12 6 0 0.046255 10.312496 5.238146 13 6 0 0.063990 9.133630 4.235432 14 6 0 -1.255439 8.315256 4.392888 15 6 0 -1.255316 7.085041 3.484854 16 6 0 -1.424478 7.891941 5.821395 17 6 0 -2.169781 7.374167 8.069795 18 6 0 -0.875843 7.028304 7.794874 19 6 0 2.817525 4.523214 11.316906 20 6 0 0.070064 6.386976 8.713325 21 6 0 -0.202967 6.285375 10.081254 22 6 0 0.691535 5.673586 10.937463 23 6 0 1.888500 5.153216 10.435191 24 6 0 2.174746 5.253180 9.071233 25 6 0 1.270540 5.864676 8.222985 26 6 0 0.188451 9.632096 2.808212 27 6 0 1.219090 9.180645 1.990404 28 6 0 1.312087 9.638366 0.689194 29 6 0 0.412581 10.539312 0.150872 30 6 0 -0.617440 11.000283 0.958838 31 6 0 -0.707427 10.540671 2.257231 32 1 0 4.028795 12.286928 4.998452 33 1 0 0.053862 12.812384 3.921288 34 1 0 1.008405 7.866724 5.325728 35 1 0 -2.084547 8.968633 4.122039 36 1 0 -2.727049 7.230059 8.978990 37 1 0 -1.115721 6.699196 10.485768 38 1 0 0.474562 5.601400 11.993171 39 1 0 3.099642 4.850629 8.684542 40 1 0 1.485447 5.937109 7.167374 41 1 0 1.940667 8.479218 2.377258 42 1 0 0.521428 10.872223 -0.870353 43 1 0 -1.345860 11.710548 0.596862 44 1 0 -0.908402 10.830194 5.203831 45 1 0 0.195516 9.918152 6.240520 46 1 0 -0.401509 6.452385 3.719477 47 1 0 -2.168080 6.508985 3.625468 48 1 0 -1.191304 7.382884 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379992 3.414410 5.618629 3.009321 0.000000 6 N 6.192315 4.683693 5.747325 3.118038 1.348478 7 N 7.487616 4.518348 5.757464 4.808669 2.185639 8 N 2.551289 5.224856 7.397062 2.801742 4.519869 9 N 9.329232 12.572993 13.232533 9.015957 10.429912 10 C 7.357246 5.147824 5.797579 4.234677 2.076074 11 C 6.301025 3.302334 5.621466 4.130529 1.343359 12 C 3.965764 2.907141 5.890828 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436823 3.823411 15 C 3.753656 3.991414 5.466273 2.906035 5.033210 16 C 1.732055 4.203544 7.105955 2.959116 4.298882 17 C 1.712432 6.237486 9.477729 4.997945 5.947303 18 C 2.538716 6.272169 8.767027 4.106245 5.462208 19 C 8.172784 11.462241 12.324349 7.987083 9.424582 20 C 3.975968 7.545822 9.497674 4.781323 6.237379 21 C 4.689599 8.625911 10.863450 6.114788 7.253290 22 C 6.060855 9.842616 11.677582 6.992796 8.189337 23 C 6.749917 10.109868 11.270382 6.778948 8.243037 24 C 6.283562 9.211705 9.961831 5.607212 7.366611 25 C 4.971299 7.901919 9.003826 4.474285 6.315910 26 C 5.201630 2.364701 3.614795 2.347822 2.873786 27 C 6.351863 3.614409 2.343058 2.637374 3.661222 28 C 7.501670 4.067615 1.342959 4.018617 4.605168 29 C 7.736382 3.611921 2.346460 4.927956 4.935742 30 C 6.827424 2.344306 3.601858 4.779091 4.378083 31 C 5.525186 1.356578 4.054270 3.667801 3.344521 32 H 8.274108 6.195331 6.191527 4.912750 3.114164 33 H 6.218847 2.663357 5.854298 4.667031 2.126339 34 H 4.151497 4.755547 5.716145 0.971719 3.434689 35 H 2.842293 2.356681 6.088512 3.347930 4.015144 36 H 2.443600 7.126572 10.551154 6.055233 6.847534 37 H 4.412086 8.637359 11.384220 6.627972 7.490558 38 H 6.755336 10.698777 12.728209 8.018037 9.043266 39 H 7.106300 9.653202 9.809854 5.776422 7.691034 40 H 4.913041 7.292635 7.985899 3.601590 5.789238 41 H 6.503328 4.498079 2.584499 2.244264 3.924337 42 H 8.760331 4.498581 2.585749 5.967349 5.895587 43 H 7.261577 2.556964 4.498578 5.743262 5.031830 44 H 3.697481 2.321895 6.404433 3.345359 2.051927 45 H 3.620749 3.891050 6.706749 2.572894 2.055823 46 H 4.226038 4.804990 5.412766 2.561889 5.209358 47 H 3.540368 4.577469 6.403789 3.900654 5.932791 48 H 4.648133 3.726059 4.680297 3.266283 5.181858 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682913 0.000000 9 N 9.796275 12.006441 7.607503 0.000000 10 C 1.318768 1.356102 6.142727 10.849837 0.000000 11 C 2.201876 1.317602 5.759339 11.722349 2.081982 12 C 2.438211 3.586493 3.289167 9.915051 3.465775 13 C 3.204476 4.416954 2.956872 9.967442 4.226278 14 C 4.645914 5.819164 2.464151 10.010020 5.716714 15 C 5.695420 6.888134 3.133920 10.287064 6.729210 16 C 4.965303 6.461591 1.301107 8.866069 6.183423 17 C 6.448871 8.093870 2.300771 7.744608 7.703606 18 C 5.726545 7.611438 1.376269 6.844332 7.031887 19 C 8.870113 11.088823 6.465763 1.159165 9.978334 20 C 6.204450 8.280982 2.455567 5.378260 7.499933 21 C 7.201124 9.237224 3.728506 4.819447 8.454384 22 C 7.945669 10.063147 4.866928 3.500989 9.153876 23 C 7.816406 10.028673 5.071022 2.586543 8.995762 24 C 6.908139 9.155885 4.228953 3.502545 8.103981 25 C 6.045049 8.246380 2.849688 4.821680 7.312693 26 C 3.639768 4.166816 4.413384 11.320063 4.272213 27 C 4.019944 4.535680 5.173058 11.537769 4.481444 28 C 4.987133 4.958794 6.515455 12.863234 5.143207 29 C 5.577351 5.074923 7.181751 13.920875 5.598599 30 C 5.306264 4.737862 6.659902 13.749203 5.426222 31 C 4.388585 4.271651 5.337408 12.510649 4.784045 32 H 2.094071 2.144407 6.871429 10.871473 1.077299 33 H 3.224688 2.146233 6.090836 12.475582 3.139757 34 H 3.477469 5.394066 1.976845 8.150308 4.720836 35 H 5.068267 5.872977 3.315121 10.915809 6.011629 36 H 7.335326 8.951969 3.340207 7.704441 8.568912 37 H 7.587657 9.486817 4.073721 5.620266 8.821114 38 H 8.809201 10.877750 5.824967 3.481229 9.984826 39 H 7.095774 9.354249 4.862769 3.484675 8.225654 40 H 5.515391 7.699872 2.492520 5.633741 6.776398 41 H 3.965597 4.901099 4.926605 10.764094 4.542955 42 H 6.489470 5.761350 8.250319 14.929337 6.365910 43 H 6.061446 5.212389 7.413746 14.637433 6.087112 44 H 3.281487 3.902384 3.765439 10.639998 4.106206 45 H 2.609648 4.194217 2.692468 8.935641 3.808056 46 H 5.622651 7.067044 2.926134 9.532340 6.707716 47 H 6.655168 7.842921 3.442537 10.482071 7.720822 48 H 5.889267 6.796279 4.133884 11.228924 6.768199 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366710 2.891768 2.504518 1.499468 2.477727 17 C 7.056496 4.643579 4.773655 3.904013 4.684178 18 C 6.702766 4.262985 4.240910 3.657028 4.327066 19 C 10.731237 8.840081 8.887360 8.883166 9.191954 20 C 7.543073 5.242818 5.253159 4.913390 5.438827 21 C 8.522844 6.303611 6.508261 6.130712 6.727511 22 C 9.478054 7.376861 7.568549 7.321243 7.830953 23 C 9.563562 7.551246 7.590096 7.509480 7.869099 24 C 8.703851 6.694752 6.549668 6.559679 6.806517 25 C 7.658383 5.494655 5.295507 5.201495 5.506280 26 C 3.282493 2.527399 1.516877 2.515965 3.004962 27 C 4.006151 3.633793 2.525196 3.555857 3.570381 28 C 4.587994 4.769670 3.793192 4.696824 4.574576 29 C 4.606981 5.105487 4.333715 5.071825 5.082253 30 C 3.983280 4.384749 3.832076 4.405577 4.702846 31 C 3.269317 3.083173 2.547180 3.132701 3.707913 32 H 3.121875 4.451569 5.123004 6.638073 7.567856 33 H 1.077284 2.825529 3.692156 4.707529 5.891254 34 H 4.685732 2.629678 1.919823 2.489250 3.020643 35 H 4.640020 2.755354 2.157845 1.089807 2.154425 36 H 7.922945 5.584492 5.823644 4.937168 5.689689 37 H 8.692419 6.476392 6.810645 6.305106 7.012928 38 H 10.300697 8.246710 8.533917 8.253619 8.808242 39 H 9.012287 7.143725 6.881414 7.027707 7.141079 40 H 7.121737 4.993717 4.564491 4.567912 4.731859 41 H 4.508327 3.890294 2.720842 3.782161 3.658525 42 H 5.430347 6.152467 5.413039 6.115312 6.038824 43 H 4.444130 5.043218 4.676256 5.093721 5.453807 44 H 2.644473 1.086535 2.182126 2.665141 4.135385 45 H 3.275135 1.087446 2.157117 2.843992 4.210123 46 H 6.175298 4.172206 2.769833 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266965 6.739079 27 C 4.829669 7.190744 6.535533 10.546577 7.370381 28 C 6.072749 8.468959 7.879731 11.890306 8.746476 29 C 6.522131 8.910447 8.509876 12.909589 9.522332 30 C 5.827312 8.131678 7.910422 12.690192 9.049162 31 C 4.498133 6.778726 6.559770 11.432968 7.716140 32 H 7.052045 8.484734 7.715477 10.082920 8.017560 33 H 5.477833 7.192280 7.023148 11.447415 8.015594 34 H 2.482991 4.227692 3.217145 7.095504 3.813915 35 H 2.117255 4.258446 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721537 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675846 4.581718 2.143747 41 H 4.850895 7.107876 6.276022 9.815098 6.929819 42 H 7.579454 9.970218 9.581975 13.932381 10.590942 43 H 6.471761 8.679157 8.599750 13.561374 9.809293 44 H 3.046482 4.663577 4.600971 9.540975 5.745967 45 H 2.627847 3.925906 3.451819 7.858115 4.312738 46 H 2.745332 4.785576 4.143132 8.473772 5.016491 47 H 2.699556 4.527757 4.395852 9.378579 5.559718 48 H 3.427598 5.714358 5.376024 10.151390 6.476071 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006739 7.895929 6.684619 27 C 8.710148 9.624325 9.379911 8.153305 7.059982 28 C 10.087058 11.005980 10.743989 9.499085 8.426177 29 C 10.820692 11.836539 11.702803 10.517664 9.367353 30 C 10.277189 11.386838 11.413553 10.326492 9.094325 31 C 8.920614 10.049479 10.131265 9.093684 7.833740 32 H 8.930920 9.494496 9.221109 8.336585 7.697461 33 H 8.978474 10.029744 10.220552 9.389443 8.261691 34 H 5.155881 6.033392 5.851863 4.713784 3.531430 35 H 6.800917 8.063124 8.378449 7.512702 6.140758 36 H 2.911770 4.236147 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292146 9.094450 8.717529 7.434475 6.438744 42 H 11.895445 12.902685 12.743283 11.538727 10.407953 43 H 10.986009 12.145942 12.257749 11.220839 9.958790 44 H 6.703900 7.875591 8.210839 7.454239 6.206403 45 H 5.301613 6.350091 6.570090 5.804502 4.638589 46 H 6.367066 7.341703 7.213377 6.059412 4.839704 47 H 6.751951 7.895603 8.041534 7.077678 5.777230 48 H 7.782837 8.869971 8.853375 7.735716 6.466095 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156892 5.156723 5.741523 6.295253 6.289789 33 H 3.372134 4.274996 4.701484 4.417191 3.537014 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707922 3.937363 4.875458 4.947003 4.035572 36 H 7.235221 8.259366 9.530755 9.937007 9.109769 37 H 8.321516 9.153149 10.512176 11.130690 10.464704 38 H 10.034533 10.649914 12.032391 12.830700 12.332758 39 H 8.115954 8.191275 9.489118 10.602119 10.550897 40 H 5.859814 6.114940 7.462987 8.459469 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894395 4.192057 5.170394 5.230870 4.258352 45 H 3.444216 4.433408 5.669412 6.125094 5.452346 46 H 3.359913 3.613784 4.719057 5.486406 5.324578 47 H 3.996869 4.613471 5.525061 5.914065 5.448592 48 H 2.664277 3.040384 3.797226 4.216023 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744171 0.000000 33 H 2.917075 4.151684 0.000000 34 H 4.416984 5.363588 5.229069 0.000000 35 H 2.800941 7.010858 4.403125 3.497060 0.000000 36 H 7.760224 9.330490 8.029705 5.263581 5.198599 37 H 9.090239 9.370135 9.046070 5.700968 6.825395 38 H 10.980984 10.308004 10.831924 7.061973 8.935436 39 H 9.390456 8.351594 9.764983 4.975110 8.040535 40 H 7.078911 7.175866 7.736660 2.709731 5.586507 41 H 3.358034 5.072435 4.971960 3.152419 4.414310 42 H 3.376654 6.981826 5.190633 6.903738 5.944639 43 H 2.129093 6.970877 3.771614 6.532973 4.526657 44 H 2.967603 5.151715 2.549499 3.531454 2.453365 45 H 4.131516 4.674169 3.711533 2.388722 3.253957 46 H 4.352681 7.436751 6.379473 2.562861 3.053879 47 H 4.501119 8.583179 6.690095 3.850246 2.510663 48 H 3.199859 7.605628 5.764078 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181127 8.846351 10.143820 7.368291 5.441945 42 H 10.992157 12.208845 13.901583 11.584593 9.481020 43 H 9.604298 11.088601 13.058005 11.499197 9.193505 44 H 5.524516 6.708724 8.680323 7.995934 5.790363 45 H 4.823531 5.486634 7.197584 6.331428 4.286220 46 H 5.803051 6.808356 8.363354 6.282957 3.964103 47 H 5.430708 6.943151 8.821888 7.489543 5.120585 48 H 6.718806 8.075277 9.859763 7.988794 5.621818 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651215 6.240344 4.710685 0.000000 45 H 4.476704 7.181990 6.118774 1.767818 0.000000 46 H 3.375707 6.438425 6.187956 4.650319 4.327083 47 H 4.724579 6.817896 6.074929 4.769787 4.903825 48 H 3.318901 5.105518 4.706286 4.427598 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2456468066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058062409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000009 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2245 2092. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000060 0.000003444 0.000001004 2 9 0.000002073 0.000003048 0.000001353 3 9 -0.000001164 -0.000000817 -0.000000477 4 8 -0.000000590 -0.000000744 -0.000000325 5 7 0.000003139 -0.000000774 0.000000480 6 7 0.000003004 -0.000002224 0.000000206 7 7 0.000004671 -0.000001622 0.000000897 8 7 -0.000001009 0.000000675 0.000000010 9 7 -0.000002965 -0.000005491 -0.000002265 10 6 0.000003950 -0.000003140 -0.000000313 11 6 0.000004196 -0.000000400 0.000000630 12 6 0.000001941 0.000000328 0.000000560 13 6 0.000000282 0.000000523 0.000000296 14 6 -0.000000570 0.000002154 0.000000506 15 6 -0.000002324 0.000002385 0.000000178 16 6 -0.000000622 0.000001928 0.000000414 17 6 -0.000000432 0.000002153 0.000000517 18 6 -0.000000920 0.000000789 0.000000077 19 6 -0.000002624 -0.000004438 -0.000001936 20 6 -0.000001373 -0.000000562 -0.000000452 21 6 -0.000001025 -0.000000590 -0.000000486 22 6 -0.000001487 -0.000001844 -0.000000885 23 6 -0.000002173 -0.000003131 -0.000001406 24 6 -0.000002551 -0.000003074 -0.000001534 25 6 -0.000002182 -0.000001796 -0.000001005 26 6 0.000000423 0.000000841 0.000000366 27 6 -0.000000352 -0.000000144 -0.000000185 28 6 -0.000000310 0.000000116 -0.000000048 29 6 0.000000559 0.000001313 0.000000496 30 6 0.000001335 0.000002320 0.000000934 31 6 0.000001100 0.000002128 0.000000890 32 1 0.000004186 -0.000004161 -0.000000272 33 1 0.000004431 0.000000731 0.000001238 34 1 -0.000000823 -0.000000722 -0.000000426 35 1 0.000000047 0.000003173 0.000000926 36 1 -0.000000288 0.000002614 0.000000688 37 1 -0.000000385 0.000000335 0.000000010 38 1 -0.000001156 -0.000001900 -0.000000801 39 1 -0.000003144 -0.000004048 -0.000001911 40 1 -0.000002407 -0.000001776 -0.000001077 41 1 -0.000001126 -0.000001038 -0.000000568 42 1 0.000000557 0.000001460 0.000000563 43 1 0.000002035 0.000003235 0.000001426 44 1 0.000002531 0.000001507 0.000001027 45 1 0.000001895 -0.000000044 0.000000450 46 1 -0.000002982 0.000001314 -0.000000292 47 1 -0.000002962 0.000003394 0.000000327 48 1 -0.000002348 0.000002574 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001875 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 0.000000043 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 1.64D-11 DEPred=-5.83D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00212 0.00318 0.00349 0.00654 Eigenvalues --- 0.00868 0.01128 0.01384 0.01688 0.01765 Eigenvalues --- 0.01848 0.01893 0.01934 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02234 0.02242 Eigenvalues --- 0.02247 0.02256 0.02265 0.02267 0.02282 Eigenvalues --- 0.02298 0.02311 0.02319 0.02324 0.02523 Eigenvalues --- 0.02543 0.02652 0.02731 0.03806 0.04560 Eigenvalues --- 0.04970 0.05020 0.05356 0.05450 0.05607 Eigenvalues --- 0.05705 0.05922 0.06083 0.06474 0.06884 Eigenvalues --- 0.07547 0.08055 0.08298 0.09628 0.12851 Eigenvalues --- 0.15521 0.15733 0.15884 0.15928 0.15980 Eigenvalues --- 0.15998 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16024 0.16136 0.16185 0.16597 0.17219 Eigenvalues --- 0.19131 0.19510 0.20899 0.22039 0.22201 Eigenvalues --- 0.22876 0.23012 0.23231 0.23846 0.24105 Eigenvalues --- 0.24412 0.24547 0.24673 0.24995 0.25003 Eigenvalues --- 0.25070 0.25620 0.25786 0.25890 0.26588 Eigenvalues --- 0.29407 0.30087 0.30579 0.31364 0.31684 Eigenvalues --- 0.33360 0.34245 0.34620 0.34953 0.35033 Eigenvalues --- 0.35093 0.35126 0.35349 0.35852 0.35949 Eigenvalues --- 0.35982 0.35998 0.36023 0.36027 0.36160 Eigenvalues --- 0.36433 0.36453 0.36539 0.36834 0.38214 Eigenvalues --- 0.39039 0.40383 0.41217 0.42225 0.42915 Eigenvalues --- 0.43321 0.44047 0.46116 0.46235 0.46919 Eigenvalues --- 0.47223 0.47432 0.47820 0.48088 0.48481 Eigenvalues --- 0.48861 0.49702 0.50142 0.52699 0.53021 Eigenvalues --- 0.53313 0.53758 0.54777 0.55898 0.60448 Eigenvalues --- 0.64304 0.67608 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.23816424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89297333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.783922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099824 6.702081 2 9 0 -1.709360 11.024755 3.033190 3 9 0 2.316036 9.186770 -0.080009 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080733 11.283607 4.984204 6 7 0 2.361069 11.070218 5.349714 7 7 0 2.169866 13.016208 4.216807 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571158 4.011341 12.033622 10 6 0 2.970089 12.136221 4.868174 11 6 0 0.988197 12.440466 4.307649 12 6 0 0.046278 10.312477 5.238152 13 6 0 0.063994 9.133618 4.235429 14 6 0 -1.255443 8.315258 4.392887 15 6 0 -1.255338 7.085049 3.484844 16 6 0 -1.424482 7.891935 5.821392 17 6 0 -2.169797 7.374132 8.069781 18 6 0 -0.875851 7.028292 7.794870 19 6 0 2.817531 4.523258 11.316927 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202997 6.285338 10.081248 22 6 0 0.691508 5.673562 10.937463 23 6 0 1.888502 5.153244 10.435206 24 6 0 2.174772 5.253245 9.071255 25 6 0 1.270562 5.864726 8.223000 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180635 1.990394 28 6 0 1.312075 9.638366 0.689187 29 6 0 0.412577 10.539328 0.150878 30 6 0 -0.617433 11.000306 0.958854 31 6 0 -0.707418 10.540684 2.257245 32 1 0 4.028824 12.286889 4.998375 33 1 0 0.053859 12.812397 3.921355 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084545 8.968645 4.122046 36 1 0 -2.727071 7.230013 8.978971 37 1 0 -1.115774 6.699118 10.485752 38 1 0 0.474516 5.601348 11.993165 39 1 0 3.099690 4.850734 8.684575 40 1 0 1.485489 5.937187 7.167396 41 1 0 1.940650 8.479196 2.377237 42 1 0 0.521422 10.872246 -0.870345 43 1 0 -1.345846 11.710584 0.596889 44 1 0 -0.908378 10.830179 5.203854 45 1 0 0.195552 9.918127 6.240521 46 1 0 -0.401536 6.452383 3.719457 47 1 0 -2.168106 6.509000 3.625461 48 1 0 -1.191331 7.382899 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380026 3.414393 5.618625 3.009330 0.000000 6 N 6.192362 4.683667 5.747286 3.118036 1.348478 7 N 7.487644 4.518322 5.757481 4.808692 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519859 9 N 9.329232 12.572971 13.232552 9.015958 10.429878 10 C 7.357288 5.147792 5.797547 4.234685 2.076073 11 C 6.301045 3.302316 5.621498 4.130553 1.343359 12 C 3.965794 2.907139 5.890827 2.415277 1.441416 13 C 3.993302 2.857720 4.868010 1.403926 2.493366 14 C 2.843915 3.065321 5.789801 2.436821 3.823411 15 C 3.753637 3.991418 5.466272 2.906032 5.033210 16 C 1.732055 4.203545 7.105956 2.959117 4.298886 17 C 1.712432 6.237491 9.477733 4.997954 5.947328 18 C 2.538716 6.272165 8.767034 4.106251 5.462213 19 C 8.172785 11.462221 12.324366 7.987083 9.424551 20 C 3.975968 7.545812 9.497684 4.781327 6.237372 21 C 4.689597 8.625910 10.863470 6.114806 7.253310 22 C 6.060854 9.842610 11.677603 6.992811 8.189346 23 C 6.749917 10.109851 11.270398 6.778950 8.243013 24 C 6.283564 9.211680 9.961838 5.607198 7.366558 25 C 4.971301 7.901896 9.003830 4.474270 6.315861 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935729 30 C 6.827430 2.344307 3.601858 4.779091 4.378067 31 C 5.525195 1.356578 4.054270 3.667801 3.344507 32 H 8.274155 6.195296 6.191475 4.912754 3.114164 33 H 6.218852 2.663351 5.854359 4.667059 2.126339 34 H 4.151508 4.755546 5.716148 0.971719 3.434692 35 H 2.842293 2.356684 6.088510 3.347929 4.015140 36 H 2.443599 7.126578 10.551158 6.055244 6.847565 37 H 4.412083 8.637369 11.384245 6.628001 7.490607 38 H 6.755333 10.698776 12.728235 8.018058 9.043290 39 H 7.106303 9.653168 9.809855 5.776396 7.690955 40 H 4.913045 7.292604 7.985893 3.601552 5.789159 41 H 6.503331 4.498079 2.584499 2.244265 3.924342 42 H 8.760333 4.498581 2.585749 5.967349 5.895574 43 H 7.261584 2.556964 4.498578 5.743262 5.031812 44 H 3.697502 2.321899 6.404439 3.345359 2.051927 45 H 3.620795 3.891052 6.706745 2.572892 2.055824 46 H 4.226022 4.804993 5.412763 2.561885 5.209360 47 H 3.540337 4.577475 6.403787 3.900651 5.932791 48 H 4.648114 3.726063 4.680296 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796258 12.006408 7.607505 0.000000 10 C 1.318768 1.356102 6.142728 10.849820 0.000000 11 C 2.201876 1.317602 5.759326 11.722307 2.081982 12 C 2.438211 3.586494 3.289149 9.915014 3.465775 13 C 3.204466 4.416962 2.956866 9.967433 4.226272 14 C 4.645910 5.819166 2.464153 10.010025 5.716710 15 C 5.695412 6.888139 3.133935 10.287096 6.729203 16 C 4.965315 6.461595 1.301107 8.866071 6.183433 17 C 6.448919 8.093893 2.300771 7.744608 7.703649 18 C 5.726570 7.611444 1.376269 6.844333 7.031909 19 C 8.870100 11.088795 6.465764 1.159165 9.978322 20 C 6.204464 8.280978 2.455568 5.378261 7.499946 21 C 7.201175 9.237249 3.728508 4.819447 8.454434 22 C 7.945707 10.063161 4.866930 3.500989 9.153915 23 C 7.816401 10.028652 5.071024 2.586543 8.995757 24 C 6.908093 9.155834 4.228953 3.502547 8.103936 25 C 6.045008 8.246334 2.849687 4.821681 7.312654 26 C 3.639740 4.166820 4.413382 11.320059 4.272190 27 C 4.019912 4.535695 5.173060 11.537777 4.481421 28 C 4.987093 4.958803 6.515458 12.863244 5.143172 29 C 5.577307 5.074917 7.181752 13.920878 5.598554 30 C 5.306223 4.737843 6.659900 13.749196 5.426177 31 C 4.388551 4.271636 5.337404 12.510639 4.784009 32 H 2.094071 2.144406 6.871435 10.871469 1.077299 33 H 3.224688 2.146234 6.090817 12.475530 3.139757 34 H 3.477471 5.394081 1.976845 8.150307 4.720844 35 H 5.068260 5.872969 3.315120 10.915809 6.011619 36 H 7.335383 8.951997 3.340207 7.704441 8.568965 37 H 7.587742 9.486871 4.073724 5.620265 8.821198 38 H 8.809260 10.877781 5.824969 3.481228 9.984886 39 H 7.095692 9.354170 4.862768 3.484677 8.225572 40 H 5.515307 7.699798 2.492518 5.633742 6.776318 41 H 3.965573 4.901127 4.926609 10.764109 4.542945 42 H 6.489424 5.761342 8.250321 14.929342 6.365862 43 H 6.061405 5.212360 7.413744 14.637422 6.087063 44 H 3.281490 3.902380 3.765412 10.639949 4.106206 45 H 2.609658 4.194216 2.692450 8.935594 3.808061 46 H 5.622644 7.067055 2.926155 9.532383 6.707713 47 H 6.655162 7.842924 3.442554 10.482109 7.720816 48 H 5.889251 6.796283 4.133898 11.228958 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896740 2.549637 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056508 4.643596 4.773664 3.904012 4.684170 18 C 6.702762 4.262981 4.240911 3.657029 4.327072 19 C 10.731199 8.840046 8.887351 8.883171 9.191984 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522851 6.303616 6.508270 6.130715 6.727518 22 C 9.478051 7.376856 7.568555 7.321247 7.830966 23 C 9.563531 7.551215 7.590089 7.509484 7.869125 24 C 8.703796 6.694700 6.549649 6.559682 6.806552 25 C 7.658333 5.494605 5.295487 5.201498 5.506313 26 C 3.282509 2.527399 1.516877 2.515965 3.004961 27 C 4.006179 3.633794 2.525196 3.555856 3.570379 28 C 4.588020 4.769669 3.793192 4.696824 4.574575 29 C 4.606995 5.105486 4.333715 5.071826 5.082255 30 C 3.983282 4.384747 3.832076 4.405578 4.702849 31 C 3.269317 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638068 7.567846 33 H 1.077285 2.825528 3.692175 4.707533 5.891269 34 H 4.685745 2.629672 1.919821 2.489251 3.020647 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922960 5.584512 5.823654 4.937166 5.689678 37 H 8.692452 6.476421 6.810666 6.305110 7.012926 38 H 10.300707 8.246716 8.533928 8.253623 8.808251 39 H 9.012210 7.143655 6.881384 7.027709 7.141123 40 H 7.121664 4.993644 4.564455 4.567914 4.731903 41 H 4.508361 3.890295 2.720843 3.782160 3.658522 42 H 5.430360 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093723 5.453811 44 H 2.644466 1.086535 2.182126 2.665136 4.135381 45 H 3.275130 1.087446 2.157118 2.843999 4.210127 46 H 6.175311 4.172205 2.769832 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535538 10.546584 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746482 29 C 6.522132 8.910451 8.509879 12.909592 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778730 6.559769 11.432958 7.716136 32 H 7.052058 8.484787 7.715508 10.082921 8.017584 33 H 5.477826 7.192274 7.023130 11.447366 8.015565 34 H 2.482994 4.227703 3.217152 7.095504 3.813920 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396988 40 H 3.755089 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471762 8.679160 8.599749 13.561364 9.809289 44 H 3.046473 4.663580 4.600953 9.540929 5.745937 45 H 2.627857 3.925936 3.451819 7.858071 4.312719 46 H 2.745335 4.785571 4.143144 8.473811 5.016514 47 H 2.699555 4.527741 4.395857 9.378614 5.559735 48 H 3.427597 5.714350 5.376030 10.151420 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055813 9.006736 7.895916 6.684605 27 C 8.710164 9.624341 9.379918 8.153302 7.059978 28 C 10.087073 11.005995 10.743997 9.499084 8.426175 29 C 10.820703 11.836549 11.702805 10.517658 9.367347 30 C 10.277196 11.386841 11.413548 10.326479 9.094313 31 C 8.920619 10.049481 10.131257 9.093667 7.833724 32 H 8.930986 9.494552 9.221117 8.336546 7.697427 33 H 8.978461 10.029722 10.220508 9.389383 8.261637 34 H 5.155898 6.033406 5.851864 4.713771 3.531414 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286227 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292166 9.094471 8.717542 7.434477 6.438744 42 H 11.895457 12.902696 12.743287 11.538724 10.407949 43 H 10.986012 12.145942 12.257740 11.220823 9.958776 44 H 6.703889 7.875570 8.210796 7.454181 6.206347 45 H 5.301620 6.350084 6.570051 5.804437 4.638526 46 H 6.367080 7.341725 7.213413 6.059459 4.839748 47 H 6.751953 7.895614 8.041565 7.077725 5.777274 48 H 7.782845 8.869985 8.853402 7.735751 6.466127 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156862 5.156688 5.741472 6.295192 6.289732 33 H 3.372171 4.275048 4.701541 4.417241 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109773 37 H 8.321536 9.153172 10.512198 11.130709 10.464718 38 H 10.034546 10.649934 12.032412 12.830715 12.332766 39 H 8.115932 8.191264 9.489110 10.602106 10.550877 40 H 5.859789 6.114923 7.462975 8.459454 8.282720 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359912 3.613781 4.719055 5.486406 5.324579 47 H 3.996870 4.613470 5.525061 5.914067 5.448597 48 H 2.664277 3.040382 3.797226 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744129 0.000000 33 H 2.917102 4.151684 0.000000 34 H 4.416984 5.363596 5.229082 0.000000 35 H 2.800941 7.010847 4.403121 3.497061 0.000000 36 H 7.760229 9.330555 8.029699 5.263593 5.198597 37 H 9.090254 9.370238 9.046077 5.700995 6.825396 38 H 10.980991 10.308086 10.831911 7.061993 8.935436 39 H 9.390430 8.351512 9.764908 4.975085 8.040533 40 H 7.078885 7.175787 7.736592 2.709690 5.586506 41 H 3.358034 5.072412 4.972013 3.152422 4.414308 42 H 3.376654 6.981759 5.190682 6.903739 5.944638 43 H 2.129093 6.970817 3.771636 6.532972 4.526658 44 H 2.967608 5.151717 2.549488 3.531445 2.453363 45 H 4.131516 4.674177 3.711523 2.388712 3.253967 46 H 4.352682 7.436745 6.379492 2.562867 3.053879 47 H 4.501123 8.583172 6.690104 3.850250 2.510664 48 H 3.199862 7.605608 5.764100 3.660767 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450800 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764332 4.284692 4.941953 2.467358 0.000000 41 H 8.181135 8.846379 10.143847 7.368285 5.441931 42 H 10.992160 12.208863 13.901599 11.584583 9.481008 43 H 9.604301 11.088612 13.058009 11.499174 9.193483 44 H 5.524523 6.708735 8.680312 7.995861 5.790291 45 H 4.823566 5.486672 7.197591 6.331342 4.286131 46 H 5.803043 6.808360 8.363371 6.283014 3.964162 47 H 5.430688 6.943136 8.821891 7.489603 5.120648 48 H 6.718795 8.075276 9.859774 7.988838 5.621860 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710692 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375701 6.438425 6.187958 4.650315 4.327084 47 H 4.724575 6.817899 6.074935 4.769783 4.903832 48 H 3.318898 5.105520 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458271324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059865657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000012 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000017 0.000003413 0.000001079 2 9 0.000002089 0.000002900 0.000001400 3 9 -0.000001079 -0.000000855 -0.000000526 4 8 -0.000000294 -0.000000860 -0.000000339 5 7 0.000002280 -0.000000651 0.000000821 6 7 0.000003073 -0.000002873 -0.000000647 7 7 0.000004925 -0.000002436 0.000000088 8 7 -0.000000947 0.000000645 -0.000000207 9 7 -0.000002999 -0.000005509 -0.000002374 10 6 0.000003880 -0.000001752 0.000000701 11 6 0.000004366 -0.000000677 0.000000788 12 6 0.000002175 0.000000571 0.000000575 13 6 0.000000006 0.000000879 0.000000294 14 6 -0.000000387 0.000002325 0.000000399 15 6 -0.000002508 0.000002257 0.000000133 16 6 -0.000000863 0.000001930 0.000000447 17 6 -0.000000454 0.000002310 0.000000514 18 6 -0.000001110 0.000000760 0.000000208 19 6 -0.000002578 -0.000004438 -0.000001769 20 6 -0.000001426 -0.000000495 -0.000000532 21 6 -0.000000978 -0.000000635 -0.000000204 22 6 -0.000001556 -0.000001773 -0.000000849 23 6 -0.000002235 -0.000003123 -0.000001383 24 6 -0.000002615 -0.000003065 -0.000001683 25 6 -0.000001917 -0.000001924 -0.000001090 26 6 0.000000281 0.000000988 0.000000290 27 6 -0.000000508 -0.000000149 0.000000093 28 6 -0.000000403 0.000000288 -0.000000332 29 6 0.000000490 0.000001294 0.000000588 30 6 0.000001288 0.000002224 0.000001260 31 6 0.000001426 0.000002031 0.000000612 32 1 0.000004184 -0.000004236 -0.000000225 33 1 0.000004547 0.000000877 0.000001299 34 1 -0.000000806 -0.000000734 -0.000000388 35 1 0.000000058 0.000003103 0.000000975 36 1 -0.000000257 0.000002577 0.000000700 37 1 -0.000000376 0.000000373 0.000000019 38 1 -0.000001145 -0.000001875 -0.000000829 39 1 -0.000003112 -0.000004106 -0.000001940 40 1 -0.000002411 -0.000001831 -0.000001086 41 1 -0.000001064 -0.000001057 -0.000000501 42 1 0.000000588 0.000001443 0.000000555 43 1 0.000002038 0.000003218 0.000001416 44 1 0.000002677 0.000001487 0.000001055 45 1 0.000001862 -0.000000094 0.000000380 46 1 -0.000002967 0.000001310 -0.000000302 47 1 -0.000002915 0.000003427 0.000000318 48 1 -0.000002309 0.000002519 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005509 RMS 0.000001885 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 0.000000105 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= -7.73D-12 DEPred=-1.78D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00286 0.00317 0.00366 0.00632 Eigenvalues --- 0.00867 0.01129 0.01381 0.01686 0.01766 Eigenvalues --- 0.01852 0.01878 0.01930 0.02113 0.02122 Eigenvalues --- 0.02183 0.02191 0.02227 0.02234 0.02240 Eigenvalues --- 0.02249 0.02257 0.02266 0.02270 0.02282 Eigenvalues --- 0.02298 0.02310 0.02319 0.02324 0.02522 Eigenvalues --- 0.02564 0.02658 0.02882 0.03819 0.04558 Eigenvalues --- 0.04968 0.05008 0.05364 0.05412 0.05603 Eigenvalues --- 0.05705 0.05894 0.05982 0.06485 0.06820 Eigenvalues --- 0.07558 0.07952 0.08240 0.09615 0.12841 Eigenvalues --- 0.15529 0.15741 0.15828 0.15904 0.15975 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16025 0.16137 0.16151 0.16596 0.17217 Eigenvalues --- 0.19068 0.19493 0.20842 0.22044 0.22202 Eigenvalues --- 0.22860 0.22985 0.23184 0.23842 0.24113 Eigenvalues --- 0.24393 0.24593 0.24683 0.24991 0.25001 Eigenvalues --- 0.25069 0.25646 0.25787 0.25808 0.26625 Eigenvalues --- 0.29413 0.29993 0.30600 0.31321 0.31602 Eigenvalues --- 0.33395 0.34300 0.34584 0.34953 0.35029 Eigenvalues --- 0.35088 0.35125 0.35348 0.35850 0.35950 Eigenvalues --- 0.35970 0.35998 0.36024 0.36026 0.36157 Eigenvalues --- 0.36430 0.36457 0.36535 0.36854 0.38212 Eigenvalues --- 0.39089 0.40361 0.41188 0.42230 0.42913 Eigenvalues --- 0.43265 0.43943 0.46112 0.46260 0.46905 Eigenvalues --- 0.47225 0.47462 0.47757 0.48089 0.48471 Eigenvalues --- 0.48875 0.49492 0.50128 0.52617 0.53174 Eigenvalues --- 0.53324 0.53739 0.54768 0.55877 0.60482 Eigenvalues --- 0.63999 0.67648 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.12176129D-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= 1.88346277D-03 Quartic linear search produced a step of -0.34092. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56177 A2 1.85707 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2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 -0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 -0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 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3.13994 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000013 0.000004 NO Predicted change in Energy=-2.166070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099827 6.702083 2 9 0 -1.709361 11.024747 3.033186 3 9 0 2.316049 9.186776 -0.080002 4 8 0 1.179733 8.318060 4.482417 5 7 0 1.080726 11.283612 4.984202 6 7 0 2.361064 11.070226 5.349706 7 7 0 2.169852 13.016218 4.216804 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571154 4.011325 12.033615 10 6 0 2.970078 12.136236 4.868173 11 6 0 0.988184 12.440472 4.307649 12 6 0 0.046275 10.312478 5.238151 13 6 0 0.063995 9.133617 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255338 7.085047 3.484844 16 6 0 -1.424482 7.891934 5.821392 17 6 0 -2.169794 7.374138 8.069784 18 6 0 -0.875850 7.028294 7.794871 19 6 0 2.817528 4.523246 11.316923 20 6 0 0.070060 6.386976 8.713327 21 6 0 -0.202986 6.285355 10.081251 22 6 0 0.691519 5.673577 10.937465 23 6 0 1.888501 5.153237 10.435203 24 6 0 2.174761 5.253220 9.071249 25 6 0 1.270552 5.864706 8.222996 26 6 0 0.188455 9.632091 2.808213 27 6 0 1.219086 9.180637 1.990399 28 6 0 1.312084 9.638368 0.689191 29 6 0 0.412584 10.539326 0.150880 30 6 0 -0.617429 11.000301 0.958853 31 6 0 -0.707416 10.540679 2.257243 32 1 0 4.028812 12.286908 4.998374 33 1 0 0.053844 12.812400 3.921358 34 1 0 1.008405 7.866703 5.325721 35 1 0 -2.084543 8.968645 4.122045 36 1 0 -2.727066 7.230020 8.978975 37 1 0 -1.115754 6.699153 10.485758 38 1 0 0.474535 5.601376 11.993170 39 1 0 3.099670 4.850692 8.684565 40 1 0 1.485471 5.937153 7.167389 41 1 0 1.940659 8.479201 2.377244 42 1 0 0.521431 10.872245 -0.870343 43 1 0 -1.345843 11.710576 0.596885 44 1 0 -0.908382 10.830176 5.203852 45 1 0 0.195551 9.918130 6.240521 46 1 0 -0.401534 6.452383 3.719455 47 1 0 -2.168105 6.508998 3.625464 48 1 0 -1.191333 7.382898 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625516 5.410546 0.000000 4 O 4.650795 4.215838 4.781375 0.000000 5 N 5.380022 3.414390 5.618621 3.009333 0.000000 6 N 6.192361 4.683663 5.747273 3.118036 1.348478 7 N 7.487639 4.518318 5.757477 4.808698 2.185639 8 N 2.551289 5.224846 7.397067 2.801740 4.519862 9 N 9.329232 12.572973 13.232546 9.015955 10.429890 10 C 7.357285 5.147789 5.797544 4.234692 2.076074 11 C 6.301039 3.302315 5.621499 4.130559 1.343359 12 C 3.965791 2.907139 5.890826 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065317 5.789804 2.436822 3.823410 15 C 3.753639 3.991412 5.466278 2.906035 5.033211 16 C 1.732055 4.203542 7.105958 2.959117 4.298887 17 C 1.712432 6.237488 9.477734 4.997952 5.947325 18 C 2.538715 6.272163 8.767034 4.106248 5.462214 19 C 8.172784 11.462222 12.324361 7.987081 9.424562 20 C 3.975968 7.545811 9.497682 4.781324 6.237376 21 C 4.689598 8.625904 10.863463 6.114798 7.253302 22 C 6.060854 9.842605 11.677596 6.992803 8.189341 23 C 6.749917 10.109852 11.270393 6.778947 8.243022 24 C 6.283563 9.211685 9.961838 5.607201 7.366579 25 C 4.971300 7.901901 9.003831 4.474274 6.315881 26 C 5.201638 2.364701 3.614795 2.347822 2.873778 27 C 6.351868 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018618 4.605157 29 C 7.736386 3.611921 2.346460 4.927956 4.935725 30 C 6.827430 2.344306 3.601858 4.779091 4.378063 31 C 5.525194 1.356578 4.054270 3.667801 3.344504 32 H 8.274153 6.195292 6.191468 4.912761 3.114164 33 H 6.218844 2.663352 5.854366 4.667066 2.126339 34 H 4.151507 4.755545 5.716149 0.971719 3.434695 35 H 2.842294 2.356678 6.088513 3.347929 4.015135 36 H 2.443600 7.126575 10.551159 6.055241 6.847561 37 H 4.412084 8.637359 11.384235 6.627988 7.490587 38 H 6.755335 10.698769 12.728226 8.018048 9.043279 39 H 7.106301 9.653177 9.809858 5.776404 7.690987 40 H 4.913043 7.292613 7.985899 3.601565 5.789192 41 H 6.503333 4.498079 2.584499 2.244265 3.924339 42 H 8.760334 4.498581 2.585749 5.967349 5.895569 43 H 7.261583 2.556964 4.498578 5.743262 5.031807 44 H 3.697496 2.321899 6.404439 3.345359 2.051926 45 H 3.620793 3.891053 6.706743 2.572892 2.055824 46 H 4.226026 4.804986 5.412765 2.561887 5.209362 47 H 3.540338 4.577470 6.403796 3.900653 5.932791 48 H 4.648115 3.726055 4.680306 3.266288 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682911 0.000000 9 N 9.796276 12.006426 7.607505 0.000000 10 C 1.318768 1.356101 6.142735 10.849840 0.000000 11 C 2.201876 1.317602 5.759329 11.722320 2.081982 12 C 2.438211 3.586494 3.289151 9.915020 3.465775 13 C 3.204464 4.416963 2.956866 9.967433 4.226275 14 C 4.645909 5.819165 2.464152 10.010024 5.716712 15 C 5.695412 6.888140 3.133935 10.287093 6.729208 16 C 4.965318 6.461596 1.301107 8.866071 6.183436 17 C 6.448919 8.093889 2.300771 7.744608 7.703646 18 C 5.726575 7.611445 1.376269 6.844333 7.031913 19 C 8.870117 11.088811 6.465764 1.159165 9.978340 20 C 6.204472 8.280984 2.455568 5.378261 7.499953 21 C 7.201170 9.237240 3.728507 4.819447 8.454426 22 C 7.945706 10.063157 4.866929 3.500989 9.153912 23 C 7.816416 10.028665 5.071023 2.586543 8.995772 24 C 6.908122 9.155861 4.228954 3.502546 8.103967 25 C 6.045035 8.246359 2.849688 4.821681 7.312682 26 C 3.639732 4.166819 4.413381 11.320058 4.272190 27 C 4.019902 4.535694 5.173060 11.537773 4.481420 28 C 4.987081 4.958799 6.515458 12.863240 5.143168 29 C 5.577296 5.074911 7.181751 13.920875 5.598549 30 C 5.306214 4.737837 6.659899 13.749195 5.426172 31 C 4.388544 4.271632 5.337403 12.510638 4.784006 32 H 2.094071 2.144406 6.871442 10.871492 1.077299 33 H 3.224688 2.146233 6.090818 12.475540 3.139757 34 H 3.477474 5.394086 1.976844 8.150305 4.720850 35 H 5.068256 5.872964 3.315120 10.915808 6.011617 36 H 7.335383 8.951992 3.340207 7.704441 8.568961 37 H 7.587725 9.486849 4.073722 5.620266 8.821176 38 H 8.809252 10.877768 5.824968 3.481228 9.984874 39 H 7.095733 9.354211 4.862770 3.484677 8.225618 40 H 5.515349 7.699837 2.492520 5.633741 6.776362 41 H 3.965563 4.901126 4.926609 10.764104 4.542945 42 H 6.489411 5.761335 8.250320 14.929339 6.365855 43 H 6.061396 5.212353 7.413742 14.637422 6.087057 44 H 3.281490 3.902380 3.765411 10.639955 4.106206 45 H 2.609660 4.194216 2.692453 8.935601 3.808062 46 H 5.622645 7.067058 2.926156 9.532380 6.707720 47 H 6.655162 7.842925 3.442552 10.482102 7.720820 48 H 5.889252 6.796285 4.133898 11.228956 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696650 2.529393 1.560584 0.000000 15 C 5.864382 3.896741 2.549639 1.529038 0.000000 16 C 5.366709 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643592 4.773662 3.904013 4.684173 18 C 6.702762 4.262980 4.240910 3.657029 4.327073 19 C 10.731211 8.840052 8.887351 8.883170 9.191981 20 C 7.543060 5.242802 5.253154 4.913392 5.438843 21 C 8.522842 6.303608 6.508264 6.130714 6.727521 22 C 9.478045 7.376850 7.568549 7.321245 7.830968 23 C 9.563539 7.551219 7.590088 7.509483 7.869123 24 C 8.703817 6.694713 6.549653 6.559682 6.806547 25 C 7.658353 5.494618 5.295492 5.201498 5.506308 26 C 3.282511 2.527398 1.516877 2.515965 3.004962 27 C 4.006182 3.633792 2.525196 3.555858 3.570384 28 C 4.588021 4.769668 3.793192 4.696826 4.574579 29 C 4.606995 5.105484 4.333715 5.071826 5.082256 30 C 3.983281 4.384746 3.832076 4.405577 4.702847 31 C 3.269317 3.083170 2.547179 3.132701 3.707913 32 H 3.121875 4.451569 5.122997 6.638070 7.567851 33 H 1.077284 2.825528 3.692179 4.707533 5.891270 34 H 4.685749 2.629673 1.919822 2.489253 3.020652 35 H 4.640009 2.755352 2.157844 1.089807 2.154425 36 H 7.922952 5.584508 5.823652 4.937167 5.689681 37 H 8.692429 6.476404 6.810655 6.305108 7.012930 38 H 10.300694 8.246706 8.533920 8.253621 8.808254 39 H 9.012243 7.143675 6.881393 7.027710 7.141116 40 H 7.121697 4.993667 4.564467 4.567915 4.731895 41 H 4.508364 3.890294 2.720843 3.782163 3.658529 42 H 5.430359 6.152464 5.413039 6.115313 6.038827 43 H 4.444120 5.043215 4.676256 5.093721 5.453807 44 H 2.644465 1.086535 2.182125 2.665133 4.135378 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175314 4.172206 2.769831 2.157074 1.088250 47 H 6.753512 4.687292 3.498994 2.164362 1.088462 48 H 5.815333 4.236119 2.804468 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725318 10.266960 6.739077 27 C 4.829671 7.190749 6.535537 10.546581 7.370384 28 C 6.072751 8.468964 7.879735 11.890311 8.746480 29 C 6.522132 8.910451 8.509877 12.909589 9.522333 30 C 5.827312 8.131681 7.910421 12.690184 9.049159 31 C 4.498132 6.778729 6.559767 11.432958 7.716135 32 H 7.052061 8.484785 7.715512 10.082942 8.017593 33 H 5.477824 7.192266 7.023127 11.447375 8.015566 34 H 2.482995 4.227700 3.217149 7.095501 3.813916 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721536 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850898 7.107883 6.276029 9.815108 6.929826 42 H 7.579456 9.970221 9.581977 13.932383 10.590944 43 H 6.471760 8.679159 8.599748 13.561363 9.809287 44 H 3.046470 4.663574 4.600951 9.540934 5.745937 45 H 2.627859 3.925933 3.451819 7.858078 4.312721 46 H 2.745337 4.785576 4.143147 8.473810 5.016516 47 H 2.699554 4.527743 4.395856 9.378608 5.559732 48 H 3.427598 5.714352 5.376031 10.151420 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015669 9.055807 9.006735 7.895919 6.684609 27 C 8.710158 9.624334 9.379914 8.153304 7.059980 28 C 10.087067 11.005988 10.743994 9.499085 8.426177 29 C 10.820697 11.836543 11.702803 10.517660 9.367350 30 C 10.277190 11.386836 11.413547 10.326482 9.094316 31 C 8.920613 10.049476 10.131256 9.093671 7.833728 32 H 8.930979 9.494550 9.221134 8.336581 7.697458 33 H 8.978450 10.029715 10.220515 9.389402 8.261653 34 H 5.155890 6.033398 5.851861 4.713773 3.531418 35 H 6.800914 8.063122 8.378447 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094463 8.717538 7.434478 6.438745 42 H 11.895451 12.902690 12.743284 11.538725 10.407950 43 H 10.986007 12.145937 12.257739 11.220826 9.958779 44 H 6.703880 7.875565 8.210800 7.454192 6.206358 45 H 5.301612 6.350078 6.570056 5.804453 4.638543 46 H 6.367085 7.341728 7.213412 6.059454 4.839743 47 H 6.751955 7.895615 8.041560 7.077714 5.777263 48 H 7.782848 8.869987 8.853402 7.735748 6.466125 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156860 5.156684 5.741466 6.295184 6.289725 33 H 3.372177 4.275055 4.701547 4.417246 3.537053 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937363 4.875458 4.947003 4.035571 36 H 7.235227 8.259372 9.530760 9.937010 9.109772 37 H 8.321526 9.153162 10.512188 11.130699 10.464708 38 H 10.034537 10.649925 12.032403 12.830706 12.332758 39 H 8.115939 8.191269 9.489115 10.602112 10.550883 40 H 5.859798 6.114931 7.462982 8.459461 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258358 45 H 3.444214 4.433403 5.669407 6.125090 5.452344 46 H 3.359909 3.613781 4.719055 5.486403 5.324574 47 H 3.996872 4.613476 5.525067 5.914071 5.448597 48 H 2.664280 3.040392 3.797234 4.216028 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744124 0.000000 33 H 2.917106 4.151684 0.000000 34 H 4.416984 5.363603 5.229086 0.000000 35 H 2.800939 7.010844 4.403116 3.497061 0.000000 36 H 7.760227 9.330552 8.029690 5.263590 5.198597 37 H 9.090243 9.370216 9.046054 5.700983 6.825393 38 H 10.980983 10.308074 10.831897 7.061983 8.935434 39 H 9.390438 8.351564 9.764937 4.975093 8.040534 40 H 7.078894 7.175834 7.736620 2.709704 5.586507 41 H 3.358034 5.072410 4.972019 3.152422 4.414311 42 H 3.376654 6.981750 5.190687 6.903740 5.944639 43 H 2.129093 6.970809 3.771638 6.532972 4.526656 44 H 2.967609 5.151716 2.549487 3.531444 2.453357 45 H 4.131516 4.674177 3.711522 2.388712 3.253965 46 H 4.352677 7.436752 6.379494 2.562873 3.053879 47 H 4.501122 8.583176 6.690104 3.850253 2.510666 48 H 3.199859 7.605614 5.764102 3.660774 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181135 8.846368 10.143837 7.368289 5.441938 42 H 10.992160 12.208853 13.901590 11.584588 9.481014 43 H 9.604300 11.088603 13.058001 11.499181 9.193491 44 H 5.524517 6.708717 8.680302 7.995879 5.790310 45 H 4.823562 5.486654 7.197580 6.331365 4.286159 46 H 5.803049 6.808367 8.363377 6.283006 3.964152 47 H 5.430690 6.943143 8.821894 7.489588 5.120630 48 H 6.718797 8.075280 9.859776 7.988834 5.621855 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710692 0.000000 45 H 4.476699 7.181986 6.118773 1.767818 0.000000 46 H 3.375705 6.438422 6.187952 4.650312 4.327088 47 H 4.724584 6.817903 6.074934 4.769779 4.903833 48 H 3.318911 5.105523 4.706286 4.427595 4.774525 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458383392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059977717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000012 0.000003 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2956 2475. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000155 0.000003633 0.000001104 2 9 0.000002015 0.000003014 0.000001395 3 9 -0.000001187 -0.000000823 -0.000000461 4 8 -0.000000385 -0.000000810 -0.000000341 5 7 0.000002960 -0.000000647 0.000000544 6 7 0.000003081 -0.000002062 0.000000524 7 7 0.000004658 -0.000001439 0.000001174 8 7 -0.000001102 0.000000684 -0.000000063 9 7 -0.000002947 -0.000005510 -0.000002277 10 6 0.000003949 -0.000003378 -0.000000615 11 6 0.000004171 -0.000000750 0.000000241 12 6 0.000002036 0.000000332 0.000000567 13 6 -0.000000033 0.000000710 0.000000335 14 6 -0.000000479 0.000002176 0.000000422 15 6 -0.000002323 0.000002405 0.000000224 16 6 -0.000000452 0.000001774 0.000000562 17 6 -0.000000484 0.000002108 0.000000453 18 6 -0.000000817 0.000000853 0.000000033 19 6 -0.000002717 -0.000004369 -0.000001983 20 6 -0.000001412 -0.000000571 -0.000000463 21 6 -0.000001004 -0.000000527 -0.000000472 22 6 -0.000001497 -0.000001881 -0.000000879 23 6 -0.000002109 -0.000003172 -0.000001359 24 6 -0.000002583 -0.000003024 -0.000001571 25 6 -0.000002135 -0.000001890 -0.000001032 26 6 0.000000572 0.000000685 0.000000420 27 6 -0.000000314 -0.000000207 -0.000000170 28 6 -0.000000372 0.000000185 -0.000000099 29 6 0.000000650 0.000001220 0.000000498 30 6 0.000001302 0.000002360 0.000000931 31 6 0.000001036 0.000002266 0.000000817 32 1 0.000004222 -0.000004172 -0.000000257 33 1 0.000004455 0.000000862 0.000001259 34 1 -0.000000866 -0.000000728 -0.000000475 35 1 -0.000000022 0.000003099 0.000000918 36 1 -0.000000301 0.000002556 0.000000716 37 1 -0.000000383 0.000000324 0.000000018 38 1 -0.000001168 -0.000001910 -0.000000791 39 1 -0.000003135 -0.000004034 -0.000001905 40 1 -0.000002401 -0.000001765 -0.000001041 41 1 -0.000001156 -0.000001014 -0.000000550 42 1 0.000000561 0.000001455 0.000000563 43 1 0.000002018 0.000003243 0.000001435 44 1 0.000002599 0.000001582 0.000001057 45 1 0.000001874 -0.000000129 0.000000401 46 1 -0.000002971 0.000001307 -0.000000286 47 1 -0.000002949 0.000003428 0.000000318 48 1 -0.000002303 0.000002551 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005510 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000070 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -5.91D-12 DEPred=-2.17D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00212 0.00322 0.00348 0.00655 Eigenvalues --- 0.00868 0.01132 0.01391 0.01687 0.01769 Eigenvalues --- 0.01852 0.01885 0.01934 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02266 0.02270 0.02282 Eigenvalues --- 0.02298 0.02310 0.02320 0.02323 0.02527 Eigenvalues --- 0.02564 0.02718 0.02950 0.03809 0.04564 Eigenvalues --- 0.04974 0.05026 0.05374 0.05442 0.05603 Eigenvalues --- 0.05706 0.05914 0.06055 0.06491 0.06899 Eigenvalues --- 0.07575 0.08120 0.08304 0.09623 0.12857 Eigenvalues --- 0.15543 0.15744 0.15862 0.15910 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16025 0.16140 0.16165 0.16614 0.17244 Eigenvalues --- 0.19093 0.19455 0.20887 0.22044 0.22206 Eigenvalues --- 0.22873 0.23012 0.23228 0.23852 0.24134 Eigenvalues --- 0.24430 0.24580 0.24692 0.24988 0.25000 Eigenvalues --- 0.25070 0.25668 0.25783 0.25942 0.26657 Eigenvalues --- 0.29431 0.30096 0.30626 0.31466 0.31743 Eigenvalues --- 0.33359 0.34249 0.34670 0.34954 0.35032 Eigenvalues --- 0.35091 0.35133 0.35349 0.35853 0.35950 Eigenvalues --- 0.35973 0.35999 0.36026 0.36027 0.36161 Eigenvalues --- 0.36433 0.36457 0.36553 0.36835 0.38226 Eigenvalues --- 0.39094 0.40365 0.41203 0.42236 0.42914 Eigenvalues --- 0.43347 0.44087 0.46119 0.46245 0.46952 Eigenvalues --- 0.47235 0.47468 0.47822 0.48134 0.48567 Eigenvalues --- 0.48866 0.49569 0.50150 0.52749 0.53106 Eigenvalues --- 0.53334 0.53768 0.54727 0.55879 0.60469 Eigenvalues --- 0.64130 0.67689 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.01364781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91938 0.08062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 0.00000 1.91223 A32 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 -0.00000 -0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.508763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099831 6.702086 2 9 0 -1.709365 11.024751 3.033184 3 9 0 2.316039 9.186769 -0.080005 4 8 0 1.179732 8.318067 4.482417 5 7 0 1.080729 11.283612 4.984204 6 7 0 2.361062 11.070225 5.349726 7 7 0 2.169871 13.016206 4.216801 8 7 0 -0.477956 7.325380 6.511307 9 7 0 3.571158 4.011329 12.033613 10 6 0 2.970087 12.136225 4.868183 11 6 0 0.988200 12.440465 4.307637 12 6 0 0.046273 10.312484 5.238150 13 6 0 0.063992 9.133622 4.235430 14 6 0 -1.255443 8.315260 4.392889 15 6 0 -1.255335 7.085049 3.484848 16 6 0 -1.424482 7.891938 5.821395 17 6 0 -2.169795 7.374137 8.069784 18 6 0 -0.875850 7.028294 7.794872 19 6 0 2.817531 4.523249 11.316922 20 6 0 0.070060 6.386976 8.713327 21 6 0 -0.202994 6.285337 10.081248 22 6 0 0.691510 5.673559 10.937462 23 6 0 1.888502 5.153238 10.435203 24 6 0 2.174771 5.253240 9.071251 25 6 0 1.270561 5.864724 8.222999 26 6 0 0.188450 9.632094 2.808212 27 6 0 1.219080 9.180637 1.990397 28 6 0 1.312076 9.638365 0.689189 29 6 0 0.412576 10.539322 0.150876 30 6 0 -0.617435 11.000300 0.958850 31 6 0 -0.707421 10.540681 2.257241 32 1 0 4.028821 12.286893 4.998393 33 1 0 0.053866 12.812394 3.921332 34 1 0 1.008403 7.866708 5.325720 35 1 0 -2.084546 8.968645 4.122046 36 1 0 -2.727068 7.230018 8.978975 37 1 0 -1.115770 6.699119 10.485754 38 1 0 0.474519 5.601343 11.993164 39 1 0 3.099687 4.850727 8.684570 40 1 0 1.485487 5.937185 7.167394 41 1 0 1.940652 8.479201 2.377243 42 1 0 0.521422 10.872238 -0.870347 43 1 0 -1.345850 11.710575 0.596882 44 1 0 -0.908382 10.830187 5.203847 45 1 0 0.195543 9.918136 6.240521 46 1 0 -0.401532 6.452385 3.719463 47 1 0 -2.168102 6.508999 3.625466 48 1 0 -1.191327 7.382897 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380022 3.414398 5.618626 3.009327 0.000000 6 N 6.192354 4.683676 5.747297 3.118036 1.348478 7 N 7.487643 4.518331 5.757473 4.808684 2.185639 8 N 2.551289 5.224850 7.397066 2.801741 4.519861 9 N 9.329232 12.572977 13.232546 9.015957 10.429885 10 C 7.357282 5.147802 5.797554 4.234681 2.076074 11 C 6.301047 3.302323 5.621485 4.130545 1.343359 12 C 3.965791 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753639 3.991415 5.466272 2.906033 5.033210 16 C 1.732056 4.203545 7.105955 2.959117 4.298886 17 C 1.712432 6.237492 9.477732 4.997953 5.947327 18 C 2.538716 6.272167 8.767032 4.106250 5.462214 19 C 8.172785 11.462226 12.324361 7.987083 9.424559 20 C 3.975968 7.545815 9.497681 4.781326 6.237375 21 C 4.689598 8.625915 10.863467 6.114805 7.253314 22 C 6.060854 9.842615 11.677599 6.992810 8.189351 23 C 6.749918 10.109856 11.270393 6.778949 8.243019 24 C 6.283564 9.211683 9.961833 5.607198 7.366565 25 C 4.971301 7.901899 9.003826 4.474270 6.315867 26 C 5.201637 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611921 2.346460 4.927956 4.935732 30 C 6.827430 2.344307 3.601858 4.779091 4.378071 31 C 5.525195 1.356578 4.054270 3.667801 3.344511 32 H 8.274147 6.195307 6.191487 4.912751 3.114164 33 H 6.218860 2.663355 5.854339 4.667051 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434690 35 H 2.842294 2.356682 6.088511 3.347929 4.015141 36 H 2.443599 7.126580 10.551157 6.055243 6.847564 37 H 4.412084 8.637374 11.384242 6.627999 7.490609 38 H 6.755334 10.698782 12.728232 8.018056 9.043295 39 H 7.106303 9.653171 9.809849 5.776397 7.690963 40 H 4.913045 7.292606 7.985888 3.601553 5.789165 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895577 43 H 7.261584 2.556965 4.498578 5.743262 5.031817 44 H 3.697504 2.321897 6.404436 3.345359 2.051926 45 H 3.620788 3.891051 6.706747 2.572893 2.055824 46 H 4.226024 4.804991 5.412763 2.561886 5.209359 47 H 3.540340 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726060 4.680296 3.266282 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682907 0.000000 9 N 9.796260 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849821 0.000000 11 C 2.201876 1.317602 5.759329 11.722318 2.081982 12 C 2.438211 3.586494 3.289154 9.915024 3.465775 13 C 3.204468 4.416959 2.956867 9.967435 4.226273 14 C 4.645911 5.819165 2.464152 10.010024 5.716711 15 C 5.695414 6.888136 3.133932 10.287088 6.729204 16 C 4.965312 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093894 2.300771 7.744609 7.703643 18 C 5.726565 7.611445 1.376269 6.844333 7.031905 19 C 8.870101 11.088801 6.465764 1.159165 9.978322 20 C 6.204460 8.280981 2.455568 5.378261 7.499943 21 C 7.201170 9.237252 3.728508 4.819447 8.454430 22 C 7.945703 10.063165 4.866930 3.500990 9.153912 23 C 7.816401 10.028657 5.071024 2.586543 8.995757 24 C 6.908095 9.155837 4.228953 3.502546 8.103937 25 C 6.045009 8.246337 2.849687 4.821681 7.312653 26 C 3.639747 4.166817 4.413382 11.320059 4.272195 27 C 4.019920 4.535688 5.173059 11.537773 4.481426 28 C 4.987104 4.958798 6.515457 12.863240 5.143180 29 C 5.577320 5.074917 7.181752 13.920876 5.598566 30 C 5.306235 4.737848 6.659900 13.749197 5.426189 31 C 4.388561 4.271639 5.337405 12.510641 4.784019 32 H 2.094071 2.144407 6.871431 10.871465 1.077299 33 H 3.224688 2.146233 6.090823 12.475544 3.139757 34 H 3.477468 5.394074 1.976845 8.150307 4.720838 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335374 8.951999 3.340207 7.704442 8.568958 37 H 7.587734 9.486875 4.073725 5.620265 8.821193 38 H 8.809255 10.877786 5.824969 3.481229 9.984883 39 H 7.095697 9.354174 4.862768 3.484676 8.225575 40 H 5.515311 7.699800 2.492518 5.633741 6.776319 41 H 3.965579 4.901116 4.926607 10.764104 4.542945 42 H 6.489437 5.761342 8.250320 14.929339 6.365874 43 H 6.061417 5.212368 7.413744 14.637424 6.087077 44 H 3.281489 3.902382 3.765420 10.639963 4.106206 45 H 2.609655 4.194216 2.692454 8.935607 3.808060 46 H 5.622645 7.067050 2.926151 9.532372 6.707712 47 H 6.655163 7.842923 3.442550 10.482100 7.720816 48 H 5.889255 6.796281 4.133895 11.228950 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891770 2.504519 1.499468 2.477727 17 C 7.056512 4.643596 4.773663 3.904012 4.684170 18 C 6.702767 4.262985 4.240912 3.657029 4.327070 19 C 10.731209 8.840056 8.887353 8.883170 9.191977 20 C 7.543064 5.242808 5.253157 4.913392 5.438839 21 C 8.522860 6.303622 6.508272 6.130716 6.727515 22 C 9.478060 7.376863 7.568556 7.321247 7.830962 23 C 9.563539 7.551224 7.590090 7.509483 7.869119 24 C 8.703803 6.694709 6.549651 6.559681 6.806545 25 C 7.658339 5.494613 5.295489 5.201497 5.506307 26 C 3.282503 2.527399 1.516877 2.515965 3.004961 27 C 4.006168 3.633793 2.525196 3.555856 3.570379 28 C 4.588009 4.769669 3.793192 4.696824 4.574575 29 C 4.606989 5.105486 4.333715 5.071825 5.082254 30 C 3.983280 4.384747 3.832076 4.405578 4.702847 31 C 3.269316 3.083171 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077285 2.825529 3.692170 4.707533 5.891265 34 H 4.685739 2.629673 1.919821 2.489251 3.020648 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922965 5.584513 5.823653 4.937167 5.689678 37 H 8.692461 6.476426 6.810667 6.305111 7.012924 38 H 10.300717 8.246724 8.533930 8.253623 8.808247 39 H 9.012217 7.143665 6.881387 7.027708 7.141115 40 H 7.121668 4.993652 4.564457 4.567912 4.731896 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038824 43 H 4.444124 5.043217 4.676256 5.093722 5.453809 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157118 2.843997 4.210126 46 H 6.175306 4.172206 2.769832 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804466 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964292 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192240 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546581 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910451 8.509878 12.909590 9.522335 30 C 5.827313 8.131683 7.910424 12.690187 9.049161 31 C 4.498134 6.778731 6.559770 11.432961 7.716138 32 H 7.052054 8.484777 7.715501 10.082916 8.017577 33 H 5.477831 7.192284 7.023139 11.447380 8.015577 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157503 5.874777 4.619336 2.667608 3.396989 40 H 3.755089 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970221 9.581978 13.932384 10.590945 43 H 6.471762 8.679161 8.599751 13.561366 9.809291 44 H 3.046478 4.663586 4.600962 9.540942 5.745948 45 H 2.627856 3.925934 3.451822 7.858084 4.312726 46 H 2.745334 4.785570 4.143140 8.473802 5.016508 47 H 2.699555 4.527741 4.395854 9.378606 5.559729 48 H 3.427598 5.714350 5.376028 10.151414 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895916 6.684606 27 C 8.710163 9.624339 9.379915 8.153300 7.059975 28 C 10.087072 11.005993 10.743994 9.499081 8.426172 29 C 10.820703 11.836549 11.702804 10.517656 9.367346 30 C 10.277198 11.386843 11.413550 10.326479 9.094313 31 C 8.920622 10.049484 10.131259 9.093668 7.833725 32 H 8.930977 9.494544 9.221111 8.336543 7.697424 33 H 8.978475 10.029737 10.220522 9.389394 8.261646 34 H 5.155896 6.033404 5.851864 4.713771 3.531415 35 H 6.800917 8.063125 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286227 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717538 7.434473 6.438740 42 H 11.895457 12.902696 12.743286 11.538722 10.407946 43 H 10.986015 12.145946 12.257743 11.220824 9.958777 44 H 6.703900 7.875583 8.210809 7.454193 6.206359 45 H 5.301627 6.350092 6.570062 5.804450 4.638537 46 H 6.367075 7.341718 7.213404 6.059450 4.839739 47 H 6.751948 7.895608 8.041558 7.077716 5.777266 48 H 7.782842 8.869981 8.853396 7.735744 6.466121 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156695 5.741485 6.295208 6.289748 33 H 3.372159 4.275031 4.701522 4.417224 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235228 8.259372 9.530759 9.937011 9.109774 37 H 8.321537 9.153171 10.512197 11.130709 10.464721 38 H 10.034547 10.649932 12.032410 12.830715 12.332769 39 H 8.115932 8.191261 9.489107 10.602104 10.550877 40 H 5.859789 6.114921 7.462972 8.459452 8.282719 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359911 3.613780 4.719054 5.486405 5.324577 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040383 3.797226 4.216025 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744141 0.000000 33 H 2.917093 4.151684 0.000000 34 H 4.416984 5.363590 5.229077 0.000000 35 H 2.800941 7.010849 4.403124 3.497060 0.000000 36 H 7.760230 9.330544 8.029711 5.263591 5.198598 37 H 9.090257 9.370227 9.046093 5.700993 6.825398 38 H 10.980994 10.308077 10.831928 7.061991 8.935437 39 H 9.390432 8.351512 9.764917 4.975087 8.040532 40 H 7.078886 7.175786 7.736598 2.709692 5.586505 41 H 3.358034 5.072415 4.971996 3.152421 4.414309 42 H 3.376654 6.981777 5.190665 6.903739 5.944638 43 H 2.129093 6.970835 3.771629 6.532972 4.526658 44 H 2.967606 5.151716 2.549492 3.531448 2.453363 45 H 4.131516 4.674175 3.711528 2.388715 3.253963 46 H 4.352680 7.436744 6.379486 2.562867 3.053879 47 H 4.501121 8.583172 6.690102 3.850250 2.510664 48 H 3.199861 7.605612 5.764094 3.660767 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300697 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846376 10.143843 7.368281 5.441927 42 H 10.992161 12.208864 13.901599 11.584580 9.481005 43 H 9.604303 11.088616 13.058013 11.499175 9.193483 44 H 5.524529 6.708746 8.680325 7.995874 5.790302 45 H 4.823563 5.486676 7.197599 6.331356 4.286143 46 H 5.803042 6.808356 8.363365 6.283004 3.964152 47 H 5.430688 6.943133 8.821886 7.489593 5.120639 48 H 6.718795 8.075274 9.859770 7.988830 5.621853 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375702 6.438424 6.187956 4.650316 4.327085 47 H 4.724576 6.817898 6.074933 4.769785 4.903830 48 H 3.318900 5.105519 4.706288 4.427598 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457109264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058703593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000020 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2613 29. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000044 0.000003375 0.000000997 2 9 0.000002108 0.000003013 0.000001380 3 9 -0.000001145 -0.000000820 -0.000000494 4 8 -0.000000496 -0.000000743 -0.000000268 5 7 0.000002921 -0.000000686 0.000000754 6 7 0.000003094 -0.000002703 -0.000000609 7 7 0.000004851 -0.000002143 0.000000051 8 7 -0.000001024 0.000000686 -0.000000094 9 7 -0.000002981 -0.000005498 -0.000002278 10 6 0.000003771 -0.000002384 0.000000744 11 6 0.000004214 -0.000000349 0.000000939 12 6 0.000001986 0.000000400 0.000000506 13 6 0.000000224 0.000000654 0.000000263 14 6 -0.000000504 0.000002225 0.000000510 15 6 -0.000002357 0.000002343 0.000000186 16 6 -0.000000677 0.000001913 0.000000430 17 6 -0.000000469 0.000002285 0.000000581 18 6 -0.000000977 0.000000737 0.000000025 19 6 -0.000002757 -0.000004337 -0.000002076 20 6 -0.000001371 -0.000000551 -0.000000456 21 6 -0.000001003 -0.000000615 -0.000000345 22 6 -0.000001345 -0.000001870 -0.000000935 23 6 -0.000002153 -0.000003155 -0.000001335 24 6 -0.000002612 -0.000003100 -0.000001419 25 6 -0.000002048 -0.000001872 -0.000001020 26 6 0.000000369 0.000000897 0.000000317 27 6 -0.000000404 -0.000000130 -0.000000104 28 6 -0.000000339 0.000000143 -0.000000109 29 6 0.000000557 0.000001314 0.000000510 30 6 0.000001330 0.000002285 0.000001025 31 6 0.000001170 0.000002044 0.000000822 32 1 0.000004201 -0.000004172 -0.000000276 33 1 0.000004462 0.000000779 0.000001291 34 1 -0.000000800 -0.000000737 -0.000000434 35 1 0.000000024 0.000003151 0.000000943 36 1 -0.000000278 0.000002607 0.000000715 37 1 -0.000000392 0.000000379 0.000000014 38 1 -0.000001158 -0.000001872 -0.000000833 39 1 -0.000003170 -0.000004065 -0.000001928 40 1 -0.000002423 -0.000001802 -0.000001097 41 1 -0.000001115 -0.000001031 -0.000000546 42 1 0.000000566 0.000001461 0.000000558 43 1 0.000002031 0.000003236 0.000001426 44 1 0.000002545 0.000001502 0.000001044 45 1 0.000001915 -0.000000065 0.000000409 46 1 -0.000003004 0.000001319 -0.000000302 47 1 -0.000002960 0.000003395 0.000000319 48 1 -0.000002333 0.000002556 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005498 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000056 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= 2.05D-11 DEPred=-1.51D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00221 0.00299 0.00353 0.00639 Eigenvalues --- 0.00862 0.01130 0.01386 0.01687 0.01772 Eigenvalues --- 0.01851 0.01888 0.01930 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02239 Eigenvalues --- 0.02250 0.02258 0.02267 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02320 0.02326 0.02523 Eigenvalues --- 0.02596 0.02696 0.03155 0.03805 0.04562 Eigenvalues --- 0.04987 0.05017 0.05374 0.05418 0.05604 Eigenvalues --- 0.05706 0.05962 0.06028 0.06499 0.06865 Eigenvalues --- 0.07580 0.08000 0.08211 0.09627 0.12861 Eigenvalues --- 0.15546 0.15721 0.15784 0.15904 0.15976 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16026 0.16126 0.16143 0.16590 0.17252 Eigenvalues --- 0.19128 0.19463 0.20937 0.22047 0.22214 Eigenvalues --- 0.22869 0.22976 0.23215 0.23845 0.24130 Eigenvalues --- 0.24442 0.24576 0.24686 0.24989 0.24999 Eigenvalues --- 0.25070 0.25695 0.25766 0.25817 0.26703 Eigenvalues --- 0.29435 0.30024 0.30655 0.31364 0.31813 Eigenvalues --- 0.33396 0.34282 0.34621 0.34956 0.35032 Eigenvalues --- 0.35090 0.35137 0.35344 0.35853 0.35950 Eigenvalues --- 0.35965 0.35999 0.36026 0.36028 0.36164 Eigenvalues --- 0.36433 0.36460 0.36552 0.36848 0.38223 Eigenvalues --- 0.39121 0.40371 0.41170 0.42240 0.42915 Eigenvalues --- 0.43313 0.44016 0.46121 0.46287 0.46928 Eigenvalues --- 0.47230 0.47461 0.47794 0.48132 0.48515 Eigenvalues --- 0.48858 0.49556 0.50150 0.52680 0.52957 Eigenvalues --- 0.53320 0.53696 0.54705 0.55883 0.60488 Eigenvalues --- 0.63955 0.67718 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.68467577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85396786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85707 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.062031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099836 6.702082 2 9 0 -1.709367 11.024742 3.033186 3 9 0 2.316053 9.186789 -0.080001 4 8 0 1.179737 8.318064 4.482416 5 7 0 1.080718 11.283613 4.984207 6 7 0 2.361056 11.070230 5.349714 7 7 0 2.169842 13.016221 4.216812 8 7 0 -0.477955 7.325368 6.511301 9 7 0 3.571149 4.011320 12.033616 10 6 0 2.970068 12.136242 4.868183 11 6 0 0.988175 12.440473 4.307653 12 6 0 0.046270 10.312476 5.238152 13 6 0 0.063996 9.133617 4.235429 14 6 0 -1.255438 8.315250 4.392882 15 6 0 -1.255323 7.085039 3.484842 16 6 0 -1.424479 7.891929 5.821388 17 6 0 -2.169789 7.374147 8.069784 18 6 0 -0.875848 7.028293 7.794868 19 6 0 2.817524 4.523242 11.316923 20 6 0 0.070061 6.386974 8.713325 21 6 0 -0.202970 6.285387 10.081255 22 6 0 0.691533 5.673607 10.937469 23 6 0 1.888498 5.153233 10.435202 24 6 0 2.174743 5.253183 9.071242 25 6 0 1.270536 5.864670 8.222988 26 6 0 0.188455 9.632093 2.808212 27 6 0 1.219089 9.180644 1.990398 28 6 0 1.312086 9.638377 0.689192 29 6 0 0.412584 10.539334 0.150881 30 6 0 -0.617431 11.000303 0.958854 31 6 0 -0.707418 10.540680 2.257243 32 1 0 4.028802 12.286916 4.998385 33 1 0 0.053836 12.812398 3.921360 34 1 0 1.008408 7.866703 5.325718 35 1 0 -2.084542 8.968633 4.122037 36 1 0 -2.727060 7.230034 8.978976 37 1 0 -1.115723 6.699214 10.485764 38 1 0 0.474561 5.601433 11.993178 39 1 0 3.099639 4.850629 8.684555 40 1 0 1.485443 5.937092 7.167377 41 1 0 1.940663 8.479209 2.377243 42 1 0 0.521431 10.872254 -0.870341 43 1 0 -1.345848 11.710577 0.596887 44 1 0 -0.908389 10.830171 5.203852 45 1 0 0.195544 9.918126 6.240521 46 1 0 -0.401519 6.452377 3.719461 47 1 0 -2.168090 6.508987 3.625454 48 1 0 -1.191310 7.382887 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215838 4.781375 0.000000 5 N 5.380005 3.414392 5.618623 3.009332 0.000000 6 N 6.192345 4.683664 5.747276 3.118034 1.348478 7 N 7.487622 4.518320 5.757476 4.808694 2.185639 8 N 2.551289 5.224847 7.397069 2.801743 4.519865 9 N 9.329231 12.572974 13.232553 9.015958 10.429892 10 C 7.357268 5.147791 5.797546 4.234688 2.076074 11 C 6.301022 3.302316 5.621497 4.130556 1.343359 12 C 3.965775 2.907139 5.890826 2.415277 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065318 5.789803 2.436822 3.823411 15 C 3.753649 3.991418 5.466277 2.906032 5.033210 16 C 1.732055 4.203540 7.105958 2.959118 4.298884 17 C 1.712432 6.237480 9.477734 4.997950 5.947310 18 C 2.538715 6.272159 8.767035 4.106249 5.462207 19 C 8.172783 11.462223 12.324367 7.987084 9.424564 20 C 3.975968 7.545809 9.497685 4.781326 6.237372 21 C 4.689598 8.625891 10.863458 6.114789 7.253276 22 C 6.060854 9.842594 11.677593 6.992797 8.189320 23 C 6.749916 10.109852 11.270399 6.778950 8.243022 24 C 6.283562 9.211695 9.961852 5.607215 7.366602 25 C 4.971299 7.901912 9.003845 4.474290 6.315907 26 C 5.201632 2.364701 3.614795 2.347823 2.873779 27 C 6.351865 3.614409 2.343058 2.637375 3.661218 28 C 7.501671 4.067615 1.342959 4.018618 4.605159 29 C 7.736381 3.611922 2.346460 4.927957 4.935726 30 C 6.827423 2.344307 3.601858 4.779091 4.378064 31 C 5.525186 1.356578 4.054270 3.667802 3.344505 32 H 8.274136 6.195294 6.191470 4.912757 3.114164 33 H 6.218828 2.663353 5.854362 4.667063 2.126339 34 H 4.151505 4.755546 5.716149 0.971719 3.434695 35 H 2.842293 2.356680 6.088510 3.347929 4.015139 36 H 2.443600 7.126566 10.551159 6.055239 6.847544 37 H 4.412083 8.637334 11.384222 6.627971 7.490541 38 H 6.755334 10.698752 12.728218 8.018036 9.043244 39 H 7.106301 9.653196 9.809880 5.776427 7.691027 40 H 4.913041 7.292635 7.985921 3.601597 5.789241 41 H 6.503331 4.498079 2.584499 2.244266 3.924340 42 H 8.760330 4.498581 2.585749 5.967350 5.895570 43 H 7.261575 2.556965 4.498578 5.743262 5.031809 44 H 3.697478 2.321899 6.404439 3.345359 2.051926 45 H 3.620776 3.891052 6.706744 2.572891 2.055824 46 H 4.226031 4.804994 5.412774 2.561886 5.209362 47 H 3.540356 4.577472 6.403792 3.900652 5.932791 48 H 4.648126 3.726065 4.680299 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682913 0.000000 9 N 9.796278 12.006429 7.607504 0.000000 10 C 1.318768 1.356101 6.142736 10.849842 0.000000 11 C 2.201876 1.317602 5.759331 11.722323 2.081982 12 C 2.438211 3.586493 3.289154 9.915022 3.465775 13 C 3.204464 4.416962 2.956868 9.967435 4.226274 14 C 4.645909 5.819165 2.464152 10.010023 5.716712 15 C 5.695410 6.888139 3.133929 10.287084 6.729206 16 C 4.965315 6.461593 1.301107 8.866070 6.183433 17 C 6.448904 8.093874 2.300771 7.744607 7.703631 18 C 5.726568 7.611439 1.376269 6.844332 7.031906 19 C 8.870118 11.088813 6.465764 1.159165 9.978341 20 C 6.204468 8.280980 2.455568 5.378260 7.499949 21 C 7.201141 9.237211 3.728505 4.819447 8.454394 22 C 7.945681 10.063132 4.866927 3.500989 9.153885 23 C 7.816416 10.028665 5.071023 2.586543 8.995772 24 C 6.908149 9.155888 4.228955 3.502546 8.103996 25 C 6.045064 8.246387 2.849690 4.821681 7.312711 26 C 3.639734 4.166818 4.413383 11.320061 4.272191 27 C 4.019904 4.535692 5.173062 11.537778 4.481421 28 C 4.987084 4.958798 6.515460 12.863245 5.143170 29 C 5.577298 5.074911 7.181753 13.920879 5.598552 30 C 5.306216 4.737838 6.659900 13.749198 5.426174 31 C 4.388546 4.271632 5.337405 12.510641 4.784008 32 H 2.094071 2.144406 6.871443 10.871494 1.077299 33 H 3.224688 2.146233 6.090821 12.475543 3.139757 34 H 3.477473 5.394084 1.976848 8.150307 4.720849 35 H 5.068259 5.872967 3.315121 10.915808 6.011619 36 H 7.335365 8.951973 3.340207 7.704438 8.568942 37 H 7.587674 9.486796 4.073718 5.620266 8.821122 38 H 8.809212 10.877727 5.824965 3.481228 9.984831 39 H 7.095781 9.354259 4.862772 3.484676 8.225670 40 H 5.515406 7.699891 2.492524 5.633741 6.776420 41 H 3.965565 4.901124 4.926611 10.764109 4.542945 42 H 6.489414 5.761334 8.250322 14.929343 6.365858 43 H 6.061398 5.212354 7.413744 14.637424 6.087060 44 H 3.281490 3.902380 3.765414 10.639956 4.106206 45 H 2.609660 4.194216 2.692456 8.935603 3.808062 46 H 5.622643 7.067059 2.926145 9.532367 6.707719 47 H 6.655161 7.842924 3.442549 10.482098 7.720818 48 H 5.889246 6.796282 4.133891 11.228945 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434330 1.547732 0.000000 14 C 4.696651 2.529394 1.560584 0.000000 15 C 5.864382 3.896741 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504519 1.499468 2.477728 17 C 7.056488 4.643579 4.773657 3.904013 4.684177 18 C 6.702756 4.262975 4.240908 3.657028 4.327071 19 C 10.731213 8.840053 8.887352 8.883168 9.191973 20 C 7.543058 5.242800 5.253155 4.913392 5.438839 21 C 8.522815 6.303587 6.508253 6.130711 6.727522 22 C 9.478023 7.376834 7.568541 7.321242 7.830967 23 C 9.563540 7.551220 7.590089 7.509482 7.869116 24 C 8.703842 6.694731 6.549665 6.559684 6.806535 25 C 7.658378 5.494639 5.295506 5.201500 5.506296 26 C 3.282510 2.527398 1.516877 2.515965 3.004964 27 C 4.006180 3.633793 2.525196 3.555857 3.570383 28 C 4.588019 4.769668 3.793193 4.696825 4.574580 29 C 4.606994 5.105485 4.333715 5.071826 5.082260 30 C 3.983280 4.384746 3.832076 4.405578 4.702852 31 C 3.269317 3.083170 2.547180 3.132701 3.707918 32 H 3.121875 4.451569 5.122996 6.638069 7.567848 33 H 1.077284 2.825529 3.692178 4.707534 5.891273 34 H 4.685748 2.629674 1.919822 2.489252 3.020646 35 H 4.640013 2.755356 2.157844 1.089807 2.154425 36 H 7.922935 5.584494 5.823647 4.937168 5.689687 37 H 8.692382 6.476367 6.810635 6.305101 7.012935 38 H 10.300658 8.246681 8.533907 8.253617 8.808256 39 H 9.012285 7.143706 6.881413 7.027713 7.141099 40 H 7.121745 4.993707 4.564494 4.567919 4.731875 41 H 4.508362 3.890295 2.720843 3.782161 3.658526 42 H 5.430358 6.152464 5.413039 6.115313 6.038831 43 H 4.444120 5.043215 4.676256 5.093722 5.453814 44 H 2.644466 1.086535 2.182126 2.665135 4.135381 45 H 3.275130 1.087446 2.157117 2.843999 4.210127 46 H 6.175315 4.172206 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598853 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016586 2.496445 3.708829 1.398606 22 C 5.964289 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195898 4.257795 1.427378 2.791719 24 C 5.520773 4.937243 3.753165 2.447256 2.417287 25 C 4.140117 3.760030 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829671 7.190748 6.535537 10.546585 7.370387 28 C 6.072751 8.468962 7.879735 11.890316 8.746482 29 C 6.522132 8.910447 8.509877 12.909593 9.522334 30 C 5.827311 8.131676 7.910420 12.690187 9.049159 31 C 4.498131 6.778723 6.559765 11.432960 7.716135 32 H 7.052058 8.484770 7.715505 10.082943 8.017588 33 H 5.477823 7.192253 7.023123 11.447377 8.015564 34 H 2.482996 4.227700 3.217150 7.095504 3.813918 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479251 1.076081 2.206762 6.598115 2.933463 37 H 4.824345 2.720947 2.721535 4.571227 2.155254 38 H 6.851549 5.052537 4.635228 2.666325 3.396783 39 H 6.157506 5.874773 4.619336 2.667608 3.396988 40 H 3.755093 4.029911 2.675847 4.581718 2.143747 41 H 4.850899 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970218 9.581977 13.932387 10.590945 43 H 6.471760 8.679153 8.599746 13.561365 9.809287 44 H 3.046468 4.663561 4.600946 9.540934 5.745935 45 H 2.627855 3.925918 3.451812 7.858079 4.312718 46 H 2.745334 4.785576 4.143140 8.473797 5.016507 47 H 2.699557 4.527755 4.395860 9.378604 5.559733 48 H 3.427598 5.714357 5.376029 10.151409 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055800 9.006737 7.895932 6.684623 27 C 8.710151 9.624329 9.379918 8.153317 7.059994 28 C 10.087060 11.005984 10.743998 9.499099 8.426190 29 C 10.820688 11.836536 11.702806 10.517673 9.367363 30 C 10.277179 11.386828 11.413549 10.326494 9.094328 31 C 8.920602 10.049467 10.131258 9.093683 7.833740 32 H 8.930946 9.494521 9.221134 8.336612 7.697489 33 H 8.978426 10.029695 10.220516 9.389424 8.261677 34 H 5.155883 6.033393 5.851864 4.713786 3.531434 35 H 6.800912 8.063120 8.378448 7.512704 6.140761 36 H 2.911770 4.236146 5.266599 5.286220 4.291446 37 H 1.080740 2.126519 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292154 9.094460 8.717543 7.434492 6.438760 42 H 11.895442 12.902684 12.743288 11.538738 10.407963 43 H 10.985995 12.145928 12.257741 11.220838 9.958791 44 H 6.703860 7.875549 8.210800 7.454208 6.206376 45 H 5.301588 6.350060 6.570057 5.804473 4.638565 46 H 6.367081 7.341722 7.213400 6.059436 4.839724 47 H 6.751966 7.895623 8.041557 7.077701 5.777250 48 H 7.782846 8.869983 8.853392 7.735734 6.466111 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156685 5.741468 6.295187 6.289728 33 H 3.372175 4.275052 4.701544 4.417243 3.537051 34 H 3.182257 3.590987 4.972768 5.854647 5.615364 35 H 2.707920 3.937361 4.875455 4.947001 4.035570 36 H 7.235223 8.259370 9.530758 9.937006 9.109766 37 H 8.321506 9.153147 10.512173 11.130681 10.464688 38 H 10.034524 10.649915 12.032393 12.830694 12.332744 39 H 8.115960 8.191291 9.489137 10.602133 10.550904 40 H 5.859824 6.114956 7.463006 8.459484 8.282750 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359917 3.613789 4.719065 5.486415 5.324585 47 H 3.996871 4.613473 5.525065 5.914070 5.448598 48 H 2.664279 3.040384 3.797230 4.216031 3.950737 31 32 33 34 35 31 C 0.000000 32 H 5.744126 0.000000 33 H 2.917104 4.151684 0.000000 34 H 4.416984 5.363600 5.229085 0.000000 35 H 2.800938 7.010847 4.403120 3.497062 0.000000 36 H 7.760221 9.330532 8.029674 5.263589 5.198598 37 H 9.090222 9.370159 9.046010 5.700969 6.825387 38 H 10.980969 10.308028 10.831865 7.061974 8.935430 39 H 9.390458 8.351620 9.764975 4.975112 8.040539 40 H 7.078918 7.175895 7.736664 2.709736 5.586513 41 H 3.358034 5.072410 4.972016 3.152422 4.414308 42 H 3.376654 6.981753 5.190684 6.903740 5.944637 43 H 2.129093 6.970812 3.771637 6.532973 4.526656 44 H 2.967608 5.151716 2.549488 3.531446 2.453362 45 H 4.131516 4.674177 3.711523 2.388713 3.253968 46 H 4.352686 7.436750 6.379497 2.562864 3.053879 47 H 4.501123 8.583173 6.690105 3.850250 2.510663 48 H 3.199866 7.605608 5.764105 3.660763 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300688 4.942763 4.289723 0.000000 40 H 4.764322 4.284692 4.941953 2.467359 0.000000 41 H 8.181134 8.846355 10.143829 7.368311 5.441964 42 H 10.992157 12.208836 13.901578 11.584609 9.481037 43 H 9.604293 11.088581 13.057986 11.499201 9.193513 44 H 5.524502 6.708681 8.680277 7.995907 5.790345 45 H 4.823545 5.486611 7.197552 6.331398 4.286202 46 H 5.803050 6.808368 8.363374 6.282982 3.964123 47 H 5.430705 6.943163 8.821908 7.489568 5.120604 48 H 6.718804 8.075282 9.859775 7.988815 5.621835 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375710 6.438435 6.187964 4.650314 4.327083 47 H 4.724580 6.817903 6.074936 4.769781 4.903832 48 H 3.318899 5.105526 4.706296 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390750 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2460371501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2061965790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000030 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2999 2895. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000141 0.000003511 0.000001070 2 9 0.000002069 0.000002980 0.000001345 3 9 -0.000001092 -0.000000855 -0.000000529 4 8 -0.000000410 -0.000000838 -0.000000356 5 7 0.000002964 -0.000000820 0.000000384 6 7 0.000002748 -0.000001903 0.000000629 7 7 0.000004798 -0.000001371 0.000001210 8 7 -0.000001111 0.000000742 -0.000000127 9 7 -0.000003003 -0.000005481 -0.000002319 10 6 0.000004115 -0.000003348 -0.000000833 11 6 0.000004137 -0.000000894 0.000000493 12 6 0.000002059 0.000000395 0.000000566 13 6 -0.000000016 0.000000792 0.000000262 14 6 -0.000000536 0.000002179 0.000000408 15 6 -0.000002385 0.000002386 0.000000181 16 6 -0.000000405 0.000001801 0.000000558 17 6 -0.000000503 0.000002181 0.000000544 18 6 -0.000000850 0.000000849 -0.000000017 19 6 -0.000002569 -0.000004463 -0.000001878 20 6 -0.000001394 -0.000000562 -0.000000515 21 6 -0.000001037 -0.000000592 -0.000000373 22 6 -0.000001544 -0.000001844 -0.000000865 23 6 -0.000002163 -0.000003149 -0.000001371 24 6 -0.000002556 -0.000003035 -0.000001594 25 6 -0.000002114 -0.000001816 -0.000001069 26 6 0.000000468 0.000000789 0.000000400 27 6 -0.000000416 -0.000000157 -0.000000061 28 6 -0.000000430 0.000000215 -0.000000072 29 6 0.000000582 0.000001265 0.000000495 30 6 0.000001308 0.000002299 0.000001039 31 6 0.000001208 0.000002145 0.000000840 32 1 0.000004208 -0.000004145 -0.000000240 33 1 0.000004453 0.000000838 0.000001232 34 1 -0.000000830 -0.000000750 -0.000000438 35 1 0.000000039 0.000003129 0.000000956 36 1 -0.000000313 0.000002586 0.000000716 37 1 -0.000000394 0.000000308 0.000000020 38 1 -0.000001174 -0.000001907 -0.000000806 39 1 -0.000003122 -0.000004052 -0.000001931 40 1 -0.000002397 -0.000001775 -0.000001062 41 1 -0.000001103 -0.000001047 -0.000000543 42 1 0.000000555 0.000001456 0.000000564 43 1 0.000002022 0.000003238 0.000001422 44 1 0.000002642 0.000001539 0.000001051 45 1 0.000001878 -0.000000076 0.000000391 46 1 -0.000002974 0.000001306 -0.000000293 47 1 -0.000002942 0.000003412 0.000000322 48 1 -0.000002330 0.000002540 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000069 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -5.32D-11 DEPred=-2.06D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00215 0.00321 0.00345 0.00648 Eigenvalues --- 0.00870 0.01131 0.01394 0.01687 0.01770 Eigenvalues --- 0.01853 0.01883 0.01939 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02241 Eigenvalues --- 0.02250 0.02258 0.02267 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02320 0.02324 0.02528 Eigenvalues --- 0.02580 0.02711 0.03328 0.03803 0.04569 Eigenvalues --- 0.04976 0.05023 0.05384 0.05428 0.05601 Eigenvalues --- 0.05706 0.05871 0.06005 0.06504 0.06874 Eigenvalues --- 0.07608 0.08080 0.08265 0.09618 0.12859 Eigenvalues --- 0.15541 0.15723 0.15780 0.15904 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16027 0.16128 0.16149 0.16580 0.17247 Eigenvalues --- 0.19095 0.19424 0.20980 0.22046 0.22192 Eigenvalues --- 0.22876 0.22959 0.23234 0.23850 0.24142 Eigenvalues --- 0.24468 0.24591 0.24709 0.24981 0.24998 Eigenvalues --- 0.25079 0.25719 0.25744 0.25882 0.26726 Eigenvalues --- 0.29439 0.30108 0.30654 0.31370 0.31930 Eigenvalues --- 0.33384 0.34244 0.34634 0.34955 0.35029 Eigenvalues --- 0.35087 0.35143 0.35347 0.35854 0.35950 Eigenvalues --- 0.35965 0.35999 0.36026 0.36030 0.36165 Eigenvalues --- 0.36429 0.36461 0.36559 0.36855 0.38269 Eigenvalues --- 0.39140 0.40379 0.41204 0.42252 0.42910 Eigenvalues --- 0.43315 0.44028 0.46117 0.46270 0.46928 Eigenvalues --- 0.47238 0.47463 0.47786 0.48149 0.48545 Eigenvalues --- 0.48855 0.49526 0.50141 0.52621 0.52866 Eigenvalues --- 0.53334 0.53702 0.54734 0.55876 0.60482 Eigenvalues --- 0.63975 0.67747 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.18573548D-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= 1.68821432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 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-0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.624570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099818 6.702081 2 9 0 -1.709361 11.024756 3.033190 3 9 0 2.316034 9.186769 -0.080008 4 8 0 1.179729 8.318059 4.482413 5 7 0 1.080735 11.283606 4.984204 6 7 0 2.361071 11.070214 5.349714 7 7 0 2.169875 13.016202 4.216802 8 7 0 -0.477956 7.325381 6.511307 9 7 0 3.571161 4.011346 12.033621 10 6 0 2.970094 12.136215 4.868171 11 6 0 0.988203 12.440464 4.307645 12 6 0 0.046278 10.312479 5.238151 13 6 0 0.063992 9.133619 4.235430 14 6 0 -1.255445 8.315260 4.392888 15 6 0 -1.255343 7.085051 3.484845 16 6 0 -1.424483 7.891936 5.821394 17 6 0 -2.169800 7.374126 8.069780 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817533 4.523262 11.316928 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203002 6.285327 10.081247 22 6 0 0.691504 5.673553 10.937462 23 6 0 1.888504 5.153247 10.435206 24 6 0 2.174779 5.253258 9.071257 25 6 0 1.270568 5.864738 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219078 9.180635 1.990395 28 6 0 1.312073 9.638365 0.689188 29 6 0 0.412576 10.539327 0.150878 30 6 0 -0.617433 11.000305 0.958854 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028830 12.286879 4.998374 33 1 0 0.053867 12.812398 3.921350 34 1 0 1.008402 7.866703 5.325717 35 1 0 -2.084547 8.968649 4.122049 36 1 0 -2.727074 7.230003 8.978969 37 1 0 -1.115784 6.699098 10.485749 38 1 0 0.474508 5.601330 11.993162 39 1 0 3.099701 4.850756 8.684578 40 1 0 1.485499 5.937207 7.167400 41 1 0 1.940648 8.479195 2.377238 42 1 0 0.521421 10.872245 -0.870345 43 1 0 -1.345846 11.710584 0.596889 44 1 0 -0.908376 10.830183 5.203852 45 1 0 0.195551 9.918129 6.240521 46 1 0 -0.401541 6.452384 3.719456 47 1 0 -2.168112 6.509004 3.625462 48 1 0 -1.191336 7.382902 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841167 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215838 4.781373 0.000000 5 N 5.380034 3.414395 5.618624 3.009330 0.000000 6 N 6.192368 4.683669 5.747285 3.118035 1.348478 7 N 7.487654 4.518326 5.757474 4.808689 2.185640 8 N 2.551289 5.224847 7.397066 2.801740 4.519857 9 N 9.329232 12.572970 13.232549 9.015957 10.429875 10 C 7.357296 5.147795 5.797543 4.234682 2.076074 11 C 6.301056 3.302320 5.621492 4.130551 1.343359 12 C 3.965801 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823411 15 C 3.753633 3.991415 5.466272 2.906033 5.033210 16 C 1.732056 4.203545 7.105956 2.959117 4.298888 17 C 1.712432 6.237494 9.477733 4.997955 5.947335 18 C 2.538716 6.272166 8.767034 4.106251 5.462215 19 C 8.172785 11.462220 12.324364 7.987082 9.424549 20 C 3.975968 7.545812 9.497683 4.781327 6.237372 21 C 4.689597 8.625914 10.863471 6.114809 7.253318 22 C 6.060854 9.842613 11.677603 6.992813 8.189351 23 C 6.749918 10.109851 11.270396 6.778949 8.243011 24 C 6.283564 9.211676 9.961833 5.607194 7.366549 25 C 4.971302 7.901892 9.003826 4.474265 6.315852 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637373 3.661218 28 C 7.501674 4.067615 1.342959 4.018616 4.605160 29 C 7.736387 3.611922 2.346460 4.927955 4.935729 30 C 6.827433 2.344307 3.601858 4.779090 4.378067 31 C 5.525198 1.356578 4.054270 3.667801 3.344508 32 H 8.274162 6.195299 6.191471 4.912751 3.114164 33 H 6.218865 2.663356 5.854354 4.667059 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434689 35 H 2.842293 2.356682 6.088512 3.347929 4.015140 36 H 2.443599 7.126582 10.551158 6.055246 6.847574 37 H 4.412083 8.637377 11.384248 6.628006 7.490622 38 H 6.755333 10.698781 12.728238 8.018062 9.043300 39 H 7.106303 9.653162 9.809848 5.776390 7.690940 40 H 4.913046 7.292597 7.985885 3.601542 5.789142 41 H 6.503332 4.498079 2.584499 2.244264 3.924340 42 H 8.760335 4.498581 2.585749 5.967348 5.895573 43 H 7.261587 2.556965 4.498578 5.743262 5.031813 44 H 3.697513 2.321898 6.404437 3.345359 2.051926 45 H 3.620802 3.891052 6.706745 2.572893 2.055824 46 H 4.226018 4.804990 5.412763 2.561886 5.209360 47 H 3.540330 4.577472 6.403788 3.900652 5.932791 48 H 4.648111 3.726059 4.680297 3.266282 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682904 0.000000 9 N 9.796252 12.006403 7.607505 0.000000 10 C 1.318768 1.356101 6.142725 10.849813 0.000000 11 C 2.201876 1.317602 5.759325 11.722304 2.081982 12 C 2.438211 3.586494 3.289149 9.915013 3.465775 13 C 3.204466 4.416961 2.956865 9.967432 4.226271 14 C 4.645909 5.819165 2.464153 10.010025 5.716710 15 C 5.695411 6.888137 3.133938 10.287098 6.729202 16 C 4.965315 6.461597 1.301107 8.866071 6.183433 17 C 6.448923 8.093901 2.300771 7.744609 7.703654 18 C 5.726570 7.611446 1.376269 6.844333 7.031910 19 C 8.870095 11.088791 6.465765 1.159165 9.978316 20 C 6.204462 8.280978 2.455568 5.378261 7.499945 21 C 7.201181 9.237258 3.728509 4.819447 8.454441 22 C 7.945711 10.063167 4.866931 3.500989 9.153920 23 C 7.816397 10.028649 5.071024 2.586543 8.995752 24 C 6.908080 9.155821 4.228953 3.502546 8.103922 25 C 6.044995 8.246322 2.849687 4.821681 7.312640 26 C 3.639740 4.166818 4.413381 11.320057 4.272189 27 C 4.019911 4.535690 5.173059 11.537774 4.481418 28 C 4.987093 4.958798 6.515457 12.863242 5.143169 29 C 5.577308 5.074914 7.181751 13.920875 5.598554 30 C 5.306225 4.737843 6.659899 13.749194 5.426178 31 C 4.388553 4.271636 5.337404 12.510637 4.784010 32 H 2.094071 2.144406 6.871430 10.871459 1.077299 33 H 3.224688 2.146234 6.090818 12.475528 3.139757 34 H 3.477466 5.394076 1.976845 8.150306 4.720838 35 H 5.068260 5.872970 3.315120 10.915808 6.011619 36 H 7.335389 8.952008 3.340207 7.704442 8.568973 37 H 7.587755 9.486889 4.073726 5.620265 8.821214 38 H 8.809269 10.877793 5.824970 3.481228 9.984897 39 H 7.095672 9.354150 4.862768 3.484677 8.225550 40 H 5.515285 7.699778 2.492517 5.633741 6.776295 41 H 3.965571 4.901120 4.926608 10.764106 4.542939 42 H 6.489425 5.761338 8.250320 14.929340 6.365861 43 H 6.061407 5.212361 7.413743 14.637420 6.087065 44 H 3.281489 3.902381 3.765413 10.639950 4.106206 45 H 2.609658 4.194216 2.692449 8.935594 3.808062 46 H 5.622644 7.067053 2.926157 9.532385 6.707712 47 H 6.655162 7.842923 3.442557 10.482113 7.720815 48 H 5.889251 6.796281 4.133899 11.228960 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056516 4.643602 4.773666 3.904012 4.684168 18 C 6.702766 4.262984 4.240912 3.657029 4.327072 19 C 10.731197 8.840046 8.887350 8.883171 9.191986 20 C 7.543059 5.242803 5.253156 4.913393 5.438844 21 C 8.522861 6.303623 6.508274 6.130717 6.727518 22 C 9.478058 7.376862 7.568557 7.321248 7.830967 23 C 9.563529 7.551215 7.590088 7.509484 7.869128 24 C 8.703786 6.694694 6.549645 6.559682 6.806556 25 C 7.658324 5.494599 5.295483 5.201497 5.506317 26 C 3.282507 2.527398 1.516877 2.515965 3.004961 27 C 4.006175 3.633793 2.525196 3.555856 3.570380 28 C 4.588015 4.769669 3.793192 4.696824 4.574575 29 C 4.606992 5.105485 4.333715 5.071825 5.082254 30 C 3.983281 4.384747 3.832076 4.405578 4.702847 31 C 3.269317 3.083171 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825529 3.692175 4.707535 5.891270 34 H 4.685741 2.629671 1.919821 2.489253 3.020651 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922971 5.584520 5.823656 4.937166 5.689675 37 H 8.692469 6.476434 6.810673 6.305112 7.012924 38 H 10.300719 8.246725 8.533932 8.253625 8.808250 39 H 9.012194 7.143645 6.881378 7.027709 7.141128 40 H 7.121647 4.993632 4.564448 4.567913 4.731910 41 H 4.508356 3.890295 2.720843 3.782160 3.658523 42 H 5.430357 6.152465 5.413039 6.115312 6.038824 43 H 4.444122 5.043216 4.676256 5.093722 5.453809 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157118 2.843998 4.210128 46 H 6.175310 4.172207 2.769832 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266960 6.739079 27 C 4.829670 7.190750 6.535538 10.546582 7.370386 28 C 6.072750 8.468965 7.879736 11.890313 8.746482 29 C 6.522132 8.910452 8.509879 12.909590 9.522335 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559770 11.432958 7.716137 32 H 7.052057 8.484791 7.715507 10.082912 8.017581 33 H 5.477830 7.192284 7.023135 11.447366 8.015569 34 H 2.482995 4.227704 3.217152 7.095502 3.813919 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029918 2.675848 4.581718 2.143747 41 H 4.850896 7.107883 6.276029 9.815110 6.929827 42 H 7.579455 9.970222 9.581978 13.932384 10.590945 43 H 6.471762 8.679163 8.599750 13.561363 9.809289 44 H 3.046477 4.663589 4.600959 9.540930 5.745941 45 H 2.627858 3.925942 3.451822 7.858071 4.312721 46 H 2.745334 4.785568 4.143144 8.473814 5.016516 47 H 2.699555 4.527737 4.395857 9.378618 5.559736 48 H 3.427597 5.714348 5.376030 10.151423 6.476088 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895912 6.684601 27 C 8.710166 9.624342 9.379916 8.153298 7.059973 28 C 10.087075 11.005996 10.743996 9.499080 8.426171 29 C 10.820705 11.836551 11.702804 10.517654 9.367343 30 C 10.277199 11.386844 11.413548 10.326475 9.094309 31 C 8.920623 10.049484 10.131257 9.093663 7.833720 32 H 8.930992 9.494556 9.221109 8.336529 7.697411 33 H 8.978472 10.029731 10.220509 9.389377 8.261631 34 H 5.155900 6.033407 5.851863 4.713767 3.531410 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911764 4.236143 5.266603 5.286228 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292167 9.094472 8.717540 7.434473 6.438739 42 H 11.895459 12.902698 12.743286 11.538720 10.407944 43 H 10.986016 12.145945 12.257740 11.220819 9.958772 44 H 6.703898 7.875578 8.210799 7.454178 6.206344 45 H 5.301629 6.350090 6.570052 5.804432 4.638520 46 H 6.367080 7.341725 7.213416 6.059464 4.839753 47 H 6.751951 7.895614 8.041569 7.077732 5.777281 48 H 7.782845 8.869986 8.853405 7.735755 6.466130 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156684 5.741470 6.295192 6.289733 33 H 3.372170 4.275044 4.701536 4.417237 3.537048 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707922 3.937362 4.875457 4.947004 4.035573 36 H 7.235230 8.259373 9.530761 9.937012 9.109775 37 H 8.321542 9.153177 10.512202 11.130714 10.464725 38 H 10.034550 10.649937 12.032415 12.830718 12.332770 39 H 8.115925 8.191257 9.489103 10.602099 10.550870 40 H 5.859781 6.114915 7.462967 8.459447 8.282713 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359911 3.613781 4.719055 5.486404 5.324577 47 H 3.996869 4.613470 5.525061 5.914066 5.448595 48 H 2.664277 3.040384 3.797227 4.216025 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917102 4.151684 0.000000 34 H 4.416984 5.363589 5.229080 0.000000 35 H 2.800942 7.010847 4.403124 3.497061 0.000000 36 H 7.760232 9.330561 8.029712 5.263594 5.198597 37 H 9.090261 9.370253 9.046096 5.701000 6.825397 38 H 10.980996 10.308096 10.831924 7.061995 8.935436 39 H 9.390424 8.351485 9.764895 4.975079 8.040531 40 H 7.078878 7.175761 7.736579 2.709681 5.586504 41 H 3.358034 5.072407 4.972009 3.152421 4.414309 42 H 3.376654 6.981759 5.190678 6.903739 5.944639 43 H 2.129093 6.970820 3.771636 6.532972 4.526659 44 H 2.967607 5.151717 2.549489 3.531445 2.453363 45 H 4.131516 4.674177 3.711525 2.388712 3.253965 46 H 4.352680 7.436743 6.379493 2.562872 3.053879 47 H 4.501121 8.583170 6.690105 3.850254 2.510664 48 H 3.199860 7.605606 5.764100 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846382 10.143849 7.368278 5.441922 42 H 10.992162 12.208868 13.901602 11.584576 9.481001 43 H 9.604305 11.088620 13.058014 11.499168 9.193477 44 H 5.524533 6.708750 8.680323 7.995854 5.790283 45 H 4.823573 5.486686 7.197600 6.331333 4.286119 46 H 5.803040 6.808357 8.363370 6.283021 3.964170 47 H 5.430682 6.943131 8.821888 7.489613 5.120659 48 H 6.718792 8.075275 9.859773 7.988843 5.621865 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375702 6.438424 6.187956 4.650316 4.327087 47 H 4.724577 6.817898 6.074933 4.769784 4.903832 48 H 3.318901 5.105519 4.706288 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458102373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059696699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000023 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3142 2652. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000061 0.000003477 0.000000970 2 9 0.000002075 0.000003004 0.000001388 3 9 -0.000001173 -0.000000814 -0.000000481 4 8 -0.000000457 -0.000000719 -0.000000257 5 7 0.000002885 -0.000000541 0.000000847 6 7 0.000003205 -0.000002832 -0.000000759 7 7 0.000004643 -0.000002160 -0.000000021 8 7 -0.000001075 0.000000622 0.000000053 9 7 -0.000002968 -0.000005513 -0.000002293 10 6 0.000003774 -0.000002385 0.000001010 11 6 0.000004193 -0.000000440 0.000000721 12 6 0.000001988 0.000000435 0.000000577 13 6 0.000000267 0.000000646 0.000000309 14 6 -0.000000462 0.000002259 0.000000508 15 6 -0.000002395 0.000002335 0.000000159 16 6 -0.000000805 0.000001930 0.000000442 17 6 -0.000000344 0.000002190 0.000000542 18 6 -0.000000913 0.000000746 0.000000066 19 6 -0.000002674 -0.000004388 -0.000001946 20 6 -0.000001430 -0.000000514 -0.000000473 21 6 -0.000000973 -0.000000612 -0.000000396 22 6 -0.000001481 -0.000001813 -0.000000917 23 6 -0.000002176 -0.000003134 -0.000001403 24 6 -0.000002648 -0.000003058 -0.000001581 25 6 -0.000002031 -0.000001905 -0.000000989 26 6 0.000000412 0.000000886 0.000000291 27 6 -0.000000392 -0.000000164 -0.000000078 28 6 -0.000000309 0.000000142 -0.000000160 29 6 0.000000579 0.000001305 0.000000502 30 6 0.000001292 0.000002308 0.000001059 31 6 0.000001166 0.000002077 0.000000782 32 1 0.000004239 -0.000004174 -0.000000274 33 1 0.000004546 0.000000801 0.000001303 34 1 -0.000000836 -0.000000728 -0.000000457 35 1 0.000000031 0.000003148 0.000000922 36 1 -0.000000282 0.000002592 0.000000723 37 1 -0.000000382 0.000000373 0.000000022 38 1 -0.000001155 -0.000001884 -0.000000803 39 1 -0.000003141 -0.000004069 -0.000001918 40 1 -0.000002410 -0.000001806 -0.000001066 41 1 -0.000001143 -0.000001003 -0.000000549 42 1 0.000000572 0.000001456 0.000000548 43 1 0.000002025 0.000003234 0.000001425 44 1 0.000002558 0.000001493 0.000001044 45 1 0.000001909 -0.000000080 0.000000395 46 1 -0.000002979 0.000001323 -0.000000296 47 1 -0.000002939 0.000003413 0.000000328 48 1 -0.000002322 0.000002541 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000067 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= 2.32D-11 DEPred=-2.62D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00223 0.00293 0.00347 0.00641 Eigenvalues --- 0.00864 0.01131 0.01393 0.01687 0.01774 Eigenvalues --- 0.01853 0.01882 0.01937 0.02113 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02235 0.02239 Eigenvalues --- 0.02251 0.02258 0.02267 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02320 0.02325 0.02523 Eigenvalues --- 0.02584 0.02693 0.03543 0.03807 0.04565 Eigenvalues --- 0.04995 0.05020 0.05390 0.05411 0.05600 Eigenvalues --- 0.05706 0.05958 0.06000 0.06510 0.06838 Eigenvalues --- 0.07632 0.07998 0.08200 0.09624 0.12857 Eigenvalues --- 0.15537 0.15668 0.15760 0.15904 0.15977 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16027 0.16100 0.16151 0.16591 0.17249 Eigenvalues --- 0.19107 0.19434 0.20942 0.22047 0.22218 Eigenvalues --- 0.22866 0.22956 0.23213 0.23849 0.24154 Eigenvalues --- 0.24468 0.24591 0.24704 0.24981 0.25000 Eigenvalues --- 0.25069 0.25722 0.25747 0.25811 0.26764 Eigenvalues --- 0.29446 0.30034 0.30675 0.31311 0.32030 Eigenvalues --- 0.33432 0.34285 0.34617 0.34957 0.35028 Eigenvalues --- 0.35088 0.35140 0.35345 0.35854 0.35950 Eigenvalues --- 0.35958 0.35999 0.36026 0.36031 0.36166 Eigenvalues --- 0.36440 0.36462 0.36564 0.36873 0.38275 Eigenvalues --- 0.39173 0.40396 0.41179 0.42254 0.42908 Eigenvalues --- 0.43293 0.43966 0.46119 0.46296 0.46914 Eigenvalues --- 0.47228 0.47443 0.47784 0.48123 0.48420 Eigenvalues --- 0.48847 0.49509 0.50137 0.52631 0.52717 Eigenvalues --- 0.53350 0.53695 0.54694 0.55891 0.60485 Eigenvalues --- 0.63866 0.67775 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.10046298D-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= 1.92576785D-03 Quartic linear search produced a step of -0.75629. Iteration 1 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 -0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 -0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 -0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 -0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 -0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00001 0.00000 0.00001 3.13358 D3 0.00544 -0.00000 -0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00001 -3.11884 D5 1.22530 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87094 0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00637 0.00000 0.00001 -0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00001 -0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 -0.00000 0.00000 0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 -0.00000 -0.00000 -3.07246 D13 0.08080 -0.00000 -0.00000 0.00001 0.00000 0.08080 D14 -1.36251 0.00000 0.00000 -0.00001 -0.00001 -1.36252 D15 2.78244 0.00000 0.00000 -0.00001 -0.00001 2.78243 D16 0.73454 0.00000 0.00000 -0.00002 -0.00001 0.73453 D17 1.69334 -0.00000 0.00000 -0.00002 -0.00001 1.69333 D18 -0.44489 -0.00000 0.00000 -0.00002 -0.00001 -0.44491 D19 -2.49279 -0.00000 0.00000 -0.00002 -0.00001 -2.49281 D20 -0.00266 -0.00000 -0.00001 0.00001 -0.00000 -0.00266 D21 3.13074 -0.00000 0.00000 -0.00000 -0.00000 3.13074 D22 -0.00207 0.00000 0.00001 -0.00001 0.00000 -0.00206 D23 -3.13531 -0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 -0.00000 -0.00000 0.00001 0.00000 0.00609 D25 3.13536 -0.00000 -0.00000 -0.00000 -0.00000 3.13536 D26 -0.00589 -0.00000 -0.00000 0.00000 0.00000 -0.00589 D27 -3.13922 -0.00000 -0.00001 -0.00000 -0.00001 -3.13923 D28 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-0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.902035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099854 6.702091 2 9 0 -1.709374 11.024737 3.033175 3 9 0 2.316059 9.186783 -0.079994 4 8 0 1.179738 8.318080 4.482425 5 7 0 1.080710 11.283624 4.984208 6 7 0 2.361043 11.070250 5.349739 7 7 0 2.169843 13.016224 4.216803 8 7 0 -0.477955 7.325371 6.511303 9 7 0 3.571146 4.011293 12.033600 10 6 0 2.970061 12.136253 4.868196 11 6 0 0.988176 12.440473 4.307633 12 6 0 0.046260 10.312489 5.238150 13 6 0 0.063993 9.133626 4.235432 14 6 0 -1.255436 8.315253 4.392886 15 6 0 -1.255312 7.085038 3.484851 16 6 0 -1.424478 7.891936 5.821393 17 6 0 -2.169784 7.374159 8.069790 18 6 0 -0.875845 7.028299 7.794872 19 6 0 2.817522 4.523220 11.316911 20 6 0 0.070062 6.386974 8.713325 21 6 0 -0.202963 6.285390 10.081256 22 6 0 0.691538 5.673603 10.937467 23 6 0 1.888497 5.153219 10.435195 24 6 0 2.174737 5.253167 9.071234 25 6 0 1.270531 5.864660 8.222983 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219091 9.180646 1.990404 28 6 0 1.312089 9.638372 0.689195 29 6 0 0.412584 10.539321 0.150877 30 6 0 -0.617435 11.000291 0.958845 31 6 0 -0.707422 10.540675 2.257237 32 1 0 4.028793 12.286930 4.998413 33 1 0 0.053842 12.812393 3.921321 34 1 0 1.008407 7.866715 5.325725 35 1 0 -2.084544 8.968630 4.122035 36 1 0 -2.727054 7.230047 8.978984 37 1 0 -1.115712 6.699224 10.485770 38 1 0 0.474570 5.601430 11.993177 39 1 0 3.099629 4.850605 8.684542 40 1 0 1.485434 5.937080 7.167371 41 1 0 1.940667 8.479216 2.377254 42 1 0 0.521431 10.872236 -0.870347 43 1 0 -1.345854 11.710560 0.596873 44 1 0 -0.908399 10.830183 5.203843 45 1 0 0.195530 9.918142 6.240522 46 1 0 -0.401508 6.452380 3.719478 47 1 0 -2.168077 6.508984 3.625461 48 1 0 -1.191293 7.382881 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841147 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379994 3.414399 5.618627 3.009326 0.000000 6 N 6.192326 4.683677 5.747301 3.118036 1.348478 7 N 7.487614 4.518331 5.757470 4.808681 2.185639 8 N 2.551289 5.224852 7.397064 2.801743 4.519870 9 N 9.329231 12.572985 13.232540 9.015957 10.429910 10 C 7.357254 5.147804 5.797557 4.234680 2.076074 11 C 6.301018 3.302322 5.621480 4.130541 1.343359 12 C 3.965765 2.907140 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753656 3.991418 5.466273 2.906031 5.033209 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237483 9.477730 4.997947 5.947306 18 C 2.538715 6.272165 8.767030 4.106246 5.462209 19 C 8.172783 11.462234 12.324355 7.987083 9.424580 20 C 3.975968 7.545817 9.497678 4.781324 6.237380 21 C 4.689599 8.625899 10.863450 6.114785 7.253280 22 C 6.060855 9.842604 11.677583 6.992793 8.189328 23 C 6.749916 10.109862 11.270388 6.778949 8.243036 24 C 6.283561 9.211705 9.961841 5.607216 7.366620 25 C 4.971299 7.901920 9.003836 4.474292 6.315922 26 C 5.201630 2.364701 3.614795 2.347822 2.873781 27 C 6.351863 3.614409 2.343058 2.637374 3.661220 28 C 7.501669 4.067615 1.342959 4.018617 4.605163 29 C 7.736380 3.611922 2.346460 4.927956 4.935734 30 C 6.827422 2.344307 3.601858 4.779091 4.378072 31 C 5.525185 1.356578 4.054270 3.667802 3.344512 32 H 8.274119 6.195309 6.191493 4.912752 3.114164 33 H 6.218833 2.663352 5.854331 4.667047 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434695 35 H 2.842294 2.356682 6.088509 3.347930 4.015143 36 H 2.443601 7.126570 10.551155 6.055236 6.847539 37 H 4.412085 8.637342 11.384215 6.627966 7.490539 38 H 6.755336 10.698762 12.728208 8.018032 9.043251 39 H 7.106300 9.653205 9.809868 5.776430 7.691050 40 H 4.913040 7.292642 7.985913 3.601603 5.789260 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760329 4.498581 2.585749 5.967349 5.895578 43 H 7.261575 2.556965 4.498578 5.743262 5.031819 44 H 3.697473 2.321898 6.404438 3.345359 2.051927 45 H 3.620759 3.891052 6.706746 2.572891 2.055823 46 H 4.226035 4.804996 5.412773 2.561887 5.209360 47 H 3.540369 4.577471 6.403787 3.900652 5.932790 48 H 4.648135 3.726067 4.680292 3.266275 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840790 6.682916 0.000000 9 N 9.796286 12.006446 7.607503 0.000000 10 C 1.318768 1.356101 6.142735 10.849852 0.000000 11 C 2.201876 1.317602 5.759337 11.722345 2.081982 12 C 2.438211 3.586493 3.289162 9.915041 3.465775 13 C 3.204470 4.416957 2.956870 9.967439 4.226274 14 C 4.645912 5.819164 2.464150 10.010020 5.716711 15 C 5.695414 6.888135 3.133920 10.287066 6.729205 16 C 4.965309 6.461592 1.301107 8.866069 6.183428 17 C 6.448888 8.093872 2.300771 7.744607 7.703619 18 C 5.726559 7.611440 1.376269 6.844332 7.031900 19 C 8.870125 11.088829 6.465763 1.159165 9.978349 20 C 6.204464 8.280986 2.455567 5.378260 7.499948 21 C 7.201129 9.237215 3.728504 4.819447 8.454388 22 C 7.945675 10.063140 4.866927 3.500989 9.153882 23 C 7.816420 10.028678 5.071022 2.586543 8.995778 24 C 6.908161 9.155903 4.228954 3.502546 8.104007 25 C 6.045073 8.246399 2.849689 4.821680 7.312720 26 C 3.639750 4.166815 4.413383 11.320062 4.272197 27 C 4.019924 4.535685 5.173059 11.537772 4.481428 28 C 4.987108 4.958795 6.515456 12.863238 5.143183 29 C 5.577324 5.074915 7.181752 13.920876 5.598569 30 C 5.306239 4.737847 6.659901 13.749201 5.426192 31 C 4.388564 4.271639 5.337407 12.510646 4.784022 32 H 2.094071 2.144406 6.871439 10.871498 1.077299 33 H 3.224688 2.146233 6.090831 12.475571 3.139757 34 H 3.477475 5.394078 1.976846 8.150307 4.720844 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335346 8.951972 3.340207 7.704439 8.568929 37 H 7.587654 9.486796 4.073718 5.620266 8.821109 38 H 8.809202 10.877734 5.824965 3.481229 9.984825 39 H 7.095802 9.354278 4.862771 3.484675 8.225688 40 H 5.515424 7.699905 2.492523 5.633741 6.776434 41 H 3.965581 4.901112 4.926607 10.764099 4.542946 42 H 6.489441 5.761340 8.250320 14.929339 6.365878 43 H 6.061421 5.212368 7.413745 14.637430 6.087080 44 H 3.281489 3.902383 3.765427 10.639980 4.106206 45 H 2.609653 4.194217 2.692465 8.935626 3.808059 46 H 5.622647 7.067052 2.926132 9.532340 6.707715 47 H 6.655164 7.842921 3.442541 10.482078 7.720817 48 H 5.889253 6.796278 4.133883 11.228923 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643578 4.773656 3.904013 4.684177 18 C 6.702763 4.262981 4.240909 3.657028 4.327065 19 C 10.731233 8.840071 8.887357 8.883166 9.191956 20 C 7.543070 5.242812 5.253157 4.913390 5.438828 21 C 8.522827 6.303595 6.508254 6.130710 6.727513 22 C 9.478039 7.376846 7.568543 7.321241 7.830955 23 C 9.563559 7.551237 7.590093 7.509479 7.869100 24 C 8.703860 6.694750 6.549670 6.559680 6.806516 25 C 7.658394 5.494656 5.295511 5.201497 5.506278 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105487 4.333715 5.071825 5.082257 30 C 3.983276 4.384748 3.832076 4.405577 4.702851 31 C 3.269314 3.083172 2.547180 3.132701 3.707917 32 H 3.121875 4.451569 5.122998 6.638069 7.567848 33 H 1.077285 2.825530 3.692166 4.707531 5.891263 34 H 4.685742 2.629677 1.919823 2.489249 3.020639 35 H 4.640016 2.755357 2.157845 1.089807 2.154425 36 H 7.922941 5.584492 5.823645 4.937168 5.689688 37 H 8.692391 6.476370 6.810634 6.305102 7.012931 38 H 10.300674 8.246691 8.533908 8.253617 8.808246 39 H 9.012306 7.143728 6.881419 7.027709 7.141077 40 H 7.121761 4.993727 4.564501 4.567915 4.731854 41 H 4.508343 3.890294 2.720842 3.782160 3.658523 42 H 5.430349 6.152466 5.413039 6.115312 6.038827 43 H 4.444121 5.043217 4.676256 5.093722 5.453813 44 H 2.644470 1.086535 2.182126 2.665138 4.135384 45 H 3.275133 1.087446 2.157117 2.843997 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835225 6.192233 5.725317 10.266964 6.739078 27 C 4.829669 7.190745 6.535534 10.546579 7.370383 28 C 6.072750 8.468960 7.879732 11.890309 8.746478 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910421 12.690190 9.049161 31 C 4.498132 6.778724 6.559768 11.432965 7.716138 32 H 7.052051 8.484753 7.715495 10.082945 8.017581 33 H 5.477827 7.192266 7.023137 11.447404 8.015583 34 H 2.482993 4.227695 3.217147 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206762 6.598116 2.933463 37 H 4.824346 2.720949 2.721536 4.571227 2.155254 38 H 6.851549 5.052538 4.635228 2.666326 3.396783 39 H 6.157505 5.874773 4.619335 2.667608 3.396988 40 H 3.755091 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579454 9.970217 9.581975 13.932383 10.590943 43 H 6.471760 8.679155 8.599748 13.561371 9.809291 44 H 3.046473 4.663566 4.600958 9.540958 5.745952 45 H 2.627852 3.925912 3.451817 7.858101 4.312731 46 H 2.745330 4.785572 4.143129 8.473771 5.016489 47 H 2.699558 4.527758 4.395855 9.378585 5.559722 48 H 3.427598 5.714358 5.376023 10.151389 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006738 7.895933 6.684624 27 C 8.710146 9.624324 9.379913 8.153312 7.059990 28 C 10.087055 11.005978 10.743992 9.499093 8.426185 29 C 10.820687 11.836535 11.702804 10.517670 9.367360 30 C 10.277182 11.386831 11.413551 10.326496 9.094330 31 C 8.920606 10.049471 10.131262 9.093687 7.833744 32 H 8.930932 9.494510 9.221133 8.336619 7.697494 33 H 8.978447 10.029720 10.220541 9.389446 8.261696 34 H 5.155879 6.033390 5.851863 4.713788 3.531436 35 H 6.800914 8.063122 8.378449 7.512703 6.140760 36 H 2.911772 4.236147 5.266600 5.286220 4.291445 37 H 1.080740 2.126519 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292145 9.094451 8.717533 7.434484 6.438753 42 H 11.895441 12.902681 12.743284 11.538734 10.407960 43 H 10.986000 12.145934 12.257746 11.220842 9.958794 44 H 6.703876 7.875568 8.210822 7.454231 6.206397 45 H 5.301597 6.350074 6.570077 5.804497 4.638588 46 H 6.367066 7.341703 7.213376 6.059409 4.839699 47 H 6.751959 7.895612 8.041540 7.077680 5.777230 48 H 7.782837 8.869971 8.853374 7.735713 6.466092 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741490 6.295213 6.289752 33 H 3.372153 4.275024 4.701514 4.417216 3.537031 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235222 8.259367 9.530756 9.937006 9.109767 37 H 8.321506 9.153142 10.512168 11.130680 10.464691 38 H 10.034525 10.649909 12.032387 12.830693 12.332747 39 H 8.115962 8.191286 9.489130 10.602129 10.550905 40 H 5.859825 6.114953 7.463000 8.459481 8.282751 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359918 3.613790 4.719065 5.486415 5.324586 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040379 3.797224 4.216026 3.950736 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363596 5.229079 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760222 9.330513 8.029690 5.263584 5.198600 37 H 9.090226 9.370137 9.046031 5.700963 6.825391 38 H 10.980973 10.308013 10.831891 7.061970 8.935433 39 H 9.390463 8.351636 9.764996 4.975116 8.040538 40 H 7.078921 7.175908 7.736680 2.709743 5.586511 41 H 3.358034 5.072418 4.971988 3.152419 4.414308 42 H 3.376654 6.981783 5.190658 6.903738 5.944636 43 H 2.129093 6.970839 3.771623 6.532973 4.526656 44 H 2.967608 5.151716 2.549495 3.531451 2.453366 45 H 4.131516 4.674173 3.711530 2.388718 3.253966 46 H 4.352688 7.436748 6.379487 2.562856 3.053879 47 H 4.501120 8.583173 6.690099 3.850245 2.510662 48 H 3.199865 7.605610 5.764091 3.660754 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269052 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764321 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846347 10.143819 7.368303 5.441959 42 H 10.992157 12.208835 13.901577 11.584604 9.481032 43 H 9.604296 11.088586 13.057992 11.499204 9.193515 44 H 5.524507 6.708693 8.680295 7.995931 5.790366 45 H 4.823539 5.486613 7.197563 6.331426 4.286229 46 H 5.803045 6.808357 8.363356 6.282953 3.964095 47 H 5.430708 6.943162 8.821899 7.489543 5.120580 48 H 6.718806 8.075278 9.859764 7.988790 5.621813 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118775 1.767818 0.000000 46 H 3.375710 6.438434 6.187965 4.650317 4.327081 47 H 4.724576 6.817897 6.074932 4.769784 4.903829 48 H 3.318892 5.105521 4.706295 4.427601 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459309825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060904092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10533.chk" B after Tr= -0.000018 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000004 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2487 557. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000003254 0.000000948 2 9 0.000002077 0.000003024 0.000001382 3 9 -0.000001153 -0.000000817 -0.000000479 4 8 -0.000000586 -0.000000719 -0.000000379 5 7 0.000003025 -0.000000704 0.000000478 6 7 0.000003144 -0.000002552 -0.000000297 7 7 0.000004781 -0.000002140 0.000000158 8 7 -0.000000972 0.000000591 0.000000007 9 7 -0.000003013 -0.000005459 -0.000002330 10 6 0.000003827 -0.000002597 0.000000518 11 6 0.000004186 -0.000000052 0.000001040 12 6 0.000001911 0.000000321 0.000000543 13 6 0.000000370 0.000000522 0.000000273 14 6 -0.000000604 0.000002101 0.000000497 15 6 -0.000002343 0.000002346 0.000000149 16 6 -0.000000688 0.000002115 0.000000379 17 6 -0.000000340 0.000002302 0.000000561 18 6 -0.000001032 0.000000706 0.000000120 19 6 -0.000002410 -0.000004590 -0.000001692 20 6 -0.000001368 -0.000000545 -0.000000468 21 6 -0.000001060 -0.000000647 -0.000000505 22 6 -0.000001573 -0.000001801 -0.000000830 23 6 -0.000002278 -0.000003061 -0.000001517 24 6 -0.000002505 -0.000003079 -0.000001631 25 6 -0.000002177 -0.000001712 -0.000000996 26 6 0.000000366 0.000000884 0.000000348 27 6 -0.000000378 -0.000000113 -0.000000203 28 6 -0.000000312 0.000000109 -0.000000038 29 6 0.000000511 0.000001323 0.000000528 30 6 0.000001363 0.000002301 0.000000920 31 6 0.000001176 0.000002084 0.000000896 32 1 0.000004186 -0.000004182 -0.000000288 33 1 0.000004439 0.000000696 0.000001268 34 1 -0.000000809 -0.000000726 -0.000000373 35 1 0.000000074 0.000003206 0.000000958 36 1 -0.000000274 0.000002649 0.000000683 37 1 -0.000000396 0.000000312 0.000000007 38 1 -0.000001147 -0.000001920 -0.000000793 39 1 -0.000003119 -0.000004056 -0.000001908 40 1 -0.000002398 -0.000001781 -0.000001087 41 1 -0.000001112 -0.000001054 -0.000000562 42 1 0.000000554 0.000001464 0.000000566 43 1 0.000002040 0.000003238 0.000001425 44 1 0.000002558 0.000001521 0.000001023 45 1 0.000001879 -0.000000049 0.000000458 46 1 -0.000003002 0.000001320 -0.000000302 47 1 -0.000002976 0.000003380 0.000000329 48 1 -0.000002368 0.000002587 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000057 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 1.14D-11 DEPred=-1.90D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00126 0.00217 0.00314 0.00347 0.00649 Eigenvalues --- 0.00865 0.01138 0.01393 0.01688 0.01773 Eigenvalues --- 0.01852 0.01891 0.01936 0.02113 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02236 0.02241 Eigenvalues --- 0.02251 0.02258 0.02267 0.02270 0.02282 Eigenvalues --- 0.02298 0.02311 0.02320 0.02330 0.02526 Eigenvalues --- 0.02606 0.02709 0.03484 0.03806 0.04569 Eigenvalues --- 0.04994 0.05061 0.05401 0.05434 0.05604 Eigenvalues --- 0.05707 0.05916 0.06057 0.06511 0.06897 Eigenvalues --- 0.07629 0.08066 0.08236 0.09632 0.12872 Eigenvalues --- 0.15542 0.15679 0.15796 0.15907 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16028 0.16106 0.16156 0.16584 0.17270 Eigenvalues --- 0.19153 0.19419 0.21089 0.22046 0.22187 Eigenvalues --- 0.22875 0.22950 0.23265 0.23862 0.24156 Eigenvalues --- 0.24528 0.24610 0.24738 0.24988 0.25001 Eigenvalues --- 0.25086 0.25748 0.25756 0.25914 0.26782 Eigenvalues --- 0.29450 0.30134 0.30690 0.31385 0.32155 Eigenvalues --- 0.33383 0.34205 0.34641 0.34956 0.35036 Eigenvalues --- 0.35095 0.35139 0.35347 0.35857 0.35950 Eigenvalues --- 0.35978 0.36004 0.36026 0.36034 0.36169 Eigenvalues --- 0.36445 0.36460 0.36565 0.36861 0.38289 Eigenvalues --- 0.39152 0.40415 0.41300 0.42284 0.42910 Eigenvalues --- 0.43287 0.44028 0.46121 0.46313 0.46938 Eigenvalues --- 0.47248 0.47490 0.47829 0.48179 0.48695 Eigenvalues --- 0.48844 0.49567 0.50236 0.52593 0.52845 Eigenvalues --- 0.53351 0.53699 0.54718 0.55885 0.60495 Eigenvalues --- 0.63922 0.67807 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.52199624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35883 0.64117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.636364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901362 8.099831 6.702083 2 9 0 -1.709364 11.024749 3.033188 3 9 0 2.316042 9.186778 -0.080006 4 8 0 1.179734 8.318063 4.482415 5 7 0 1.080726 11.283610 4.984206 6 7 0 2.361063 11.070223 5.349716 7 7 0 2.169860 13.016210 4.216804 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571155 4.011331 12.033618 10 6 0 2.970081 12.136230 4.868181 11 6 0 0.988190 12.440468 4.307647 12 6 0 0.046274 10.312478 5.238151 13 6 0 0.063994 9.133619 4.235429 14 6 0 -1.255441 8.315255 4.392885 15 6 0 -1.255330 7.085044 3.484845 16 6 0 -1.424481 7.891933 5.821391 17 6 0 -2.169794 7.374140 8.069783 18 6 0 -0.875850 7.028293 7.794870 19 6 0 2.817528 4.523250 11.316925 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202987 6.285356 10.081250 22 6 0 0.691517 5.673578 10.937465 23 6 0 1.888500 5.153239 10.435204 24 6 0 2.174761 5.253221 9.071250 25 6 0 1.270552 5.864704 8.222996 26 6 0 0.188452 9.632093 2.808212 27 6 0 1.219083 9.180640 1.990396 28 6 0 1.312078 9.638371 0.689189 29 6 0 0.412578 10.539330 0.150879 30 6 0 -0.617434 11.000304 0.958854 31 6 0 -0.707419 10.540682 2.257244 32 1 0 4.028816 12.286899 4.998384 33 1 0 0.053853 12.812397 3.921351 34 1 0 1.008405 7.866703 5.325717 35 1 0 -2.084544 8.968639 4.122041 36 1 0 -2.727066 7.230022 8.978974 37 1 0 -1.115755 6.699154 10.485757 38 1 0 0.474533 5.601378 11.993170 39 1 0 3.099670 4.850693 8.684567 40 1 0 1.485471 5.937151 7.167389 41 1 0 1.940655 8.479203 2.377240 42 1 0 0.521424 10.872249 -0.870344 43 1 0 -1.345849 11.710580 0.596887 44 1 0 -0.908383 10.830178 5.203852 45 1 0 0.195547 9.918128 6.240521 46 1 0 -0.401528 6.452379 3.719463 47 1 0 -2.168099 6.508995 3.625458 48 1 0 -1.191317 7.382892 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650795 4.215838 4.781375 0.000000 5 N 5.380017 3.414394 5.618625 3.009330 0.000000 6 N 6.192354 4.683668 5.747283 3.118033 1.348478 7 N 7.487636 4.518323 5.757473 4.808689 2.185639 8 N 2.551289 5.224848 7.397068 2.801743 4.519862 9 N 9.329232 12.572973 13.232552 9.015958 10.429884 10 C 7.357279 5.147795 5.797550 4.234684 2.076074 11 C 6.301037 3.302318 5.621493 4.130551 1.343359 12 C 3.965786 2.907139 5.890827 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753642 3.991418 5.466274 2.906032 5.033210 16 C 1.732056 4.203542 7.105957 2.959118 4.298885 17 C 1.712432 6.237486 9.477734 4.997953 5.947321 18 C 2.538716 6.272162 8.767035 4.106250 5.462211 19 C 8.172784 11.462222 12.324367 7.987084 9.424557 20 C 3.975968 7.545811 9.497685 4.781327 6.237373 21 C 4.689597 8.625903 10.863466 6.114800 7.253298 22 C 6.060854 9.842604 11.677599 6.992806 8.189337 23 C 6.749917 10.109852 11.270398 6.778950 8.243017 24 C 6.283563 9.211686 9.961843 5.607205 7.366576 25 C 4.971301 7.901902 9.003836 4.474278 6.315879 26 C 5.201635 2.364701 3.614795 2.347822 2.873780 27 C 6.351866 3.614409 2.343058 2.637375 3.661219 28 C 7.501672 4.067615 1.342959 4.018618 4.605161 29 C 7.736383 3.611922 2.346460 4.927957 4.935729 30 C 6.827427 2.344307 3.601858 4.779091 4.378067 31 C 5.525191 1.356578 4.054270 3.667802 3.344507 32 H 8.274146 6.195298 6.191477 4.912753 3.114164 33 H 6.218846 2.663354 5.854354 4.667059 2.126339 34 H 4.151507 4.755545 5.716149 0.971719 3.434692 35 H 2.842294 2.356681 6.088509 3.347929 4.015141 36 H 2.443600 7.126573 10.551159 6.055243 6.847556 37 H 4.412083 8.637356 11.384237 6.627990 7.490583 38 H 6.755334 10.698767 12.728229 8.018050 9.043274 39 H 7.106302 9.653179 9.809865 5.776408 7.690983 40 H 4.913044 7.292616 7.985904 3.601570 5.789191 41 H 6.503331 4.498079 2.584499 2.244266 3.924341 42 H 8.760331 4.498581 2.585749 5.967349 5.895573 43 H 7.261580 2.556965 4.498578 5.743262 5.031812 44 H 3.697494 2.321898 6.404438 3.345359 2.051926 45 H 3.620786 3.891052 6.706745 2.572891 2.055824 46 H 4.226025 4.804994 5.412771 2.561886 5.209361 47 H 3.540346 4.577472 6.403788 3.900652 5.932791 48 H 4.648121 3.726066 4.680295 3.266277 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682909 0.000000 9 N 9.796265 12.006417 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849827 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586493 3.289153 9.915019 3.465775 13 C 3.204465 4.416960 2.956868 9.967434 4.226273 14 C 4.645909 5.819164 2.464152 10.010024 5.716711 15 C 5.695410 6.888136 3.133931 10.287088 6.729204 16 C 4.965314 6.461594 1.301107 8.866070 6.183432 17 C 6.448911 8.093886 2.300771 7.744608 7.703640 18 C 5.726568 7.611443 1.376269 6.844333 7.031907 19 C 8.870107 11.088803 6.465764 1.159165 9.978328 20 C 6.204465 8.280980 2.455568 5.378261 7.499946 21 C 7.201161 9.237236 3.728507 4.819447 8.454418 22 C 7.945697 10.063152 4.866929 3.500989 9.153902 23 C 7.816406 10.028658 5.071023 2.586543 8.995762 24 C 6.908114 9.155855 4.228954 3.502546 8.103958 25 C 6.045029 8.246354 2.849688 4.821681 7.312675 26 C 3.639738 4.166816 4.413383 11.320060 4.272192 27 C 4.019909 4.535689 5.173061 11.537777 4.481423 28 C 4.987091 4.958796 6.515459 12.863245 5.143174 29 C 5.577306 5.074911 7.181753 13.920878 5.598557 30 C 5.306223 4.737840 6.659900 13.749197 5.426180 31 C 4.388551 4.271633 5.337405 12.510640 4.784012 32 H 2.094071 2.144406 6.871437 10.871476 1.077299 33 H 3.224688 2.146233 6.090821 12.475538 3.139757 34 H 3.477469 5.394079 1.976847 8.150307 4.720843 35 H 5.068260 5.872969 3.315120 10.915808 6.011621 36 H 7.335374 8.951989 3.340207 7.704440 8.568954 37 H 7.587715 9.486845 4.073722 5.620265 8.821168 38 H 8.809241 10.877763 5.824967 3.481228 9.984864 39 H 7.095725 9.354203 4.862769 3.484676 8.225608 40 H 5.515344 7.699832 2.492520 5.633741 6.776356 41 H 3.965569 4.901119 4.926611 10.764109 4.542945 42 H 6.489422 5.761335 8.250322 14.929342 6.365864 43 H 6.061405 5.212358 7.413744 14.637423 6.087066 44 H 3.281490 3.902381 3.765415 10.639955 4.106206 45 H 2.609658 4.194217 2.692453 8.935600 3.808061 46 H 5.622643 7.067055 2.926147 9.532371 6.707716 47 H 6.655161 7.842922 3.442552 10.482104 7.720817 48 H 5.889247 6.796279 4.133893 11.228948 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056501 4.643589 4.773661 3.904012 4.684173 18 C 6.702761 4.262980 4.240911 3.657029 4.327070 19 C 10.731206 8.840051 8.887352 8.883169 9.191977 20 C 7.543060 5.242803 5.253156 4.913392 5.438839 21 C 8.522840 6.303606 6.508265 6.130713 6.727518 22 C 9.478043 7.376849 7.568550 7.321245 7.830964 23 C 9.563536 7.551219 7.590089 7.509483 7.869119 24 C 8.703814 6.694713 6.549655 6.559682 6.806542 25 C 7.658351 5.494619 5.295495 5.201498 5.506304 26 C 3.282507 2.527399 1.516877 2.515965 3.004963 27 C 4.006176 3.633794 2.525196 3.555856 3.570381 28 C 4.588016 4.769669 3.793192 4.696824 4.574577 29 C 4.606992 5.105485 4.333715 5.071826 5.082257 30 C 3.983280 4.384747 3.832076 4.405578 4.702851 31 C 3.269316 3.083171 2.547180 3.132702 3.707917 32 H 3.121875 4.451569 5.122995 6.638068 7.567846 33 H 1.077284 2.825529 3.692175 4.707534 5.891271 34 H 4.685744 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922952 5.584505 5.823651 4.937167 5.689682 37 H 8.692428 6.476402 6.810655 6.305107 7.012928 38 H 10.300692 8.246705 8.533921 8.253621 8.808251 39 H 9.012239 7.143676 6.881396 7.027710 7.141111 40 H 7.121695 4.993669 4.564471 4.567915 4.731890 41 H 4.508357 3.890295 2.720843 3.782160 3.658523 42 H 5.430356 6.152465 5.413039 6.115312 6.038828 43 H 4.444121 5.043216 4.676256 5.093722 5.453813 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210126 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764013 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829671 7.190749 6.535538 10.546585 7.370387 28 C 6.072751 8.468963 7.879736 11.890316 8.746483 29 C 6.522132 8.910449 8.509878 12.909592 9.522335 30 C 5.827312 8.131679 7.910422 12.690186 9.049160 31 C 4.498133 6.778727 6.559768 11.432960 7.716136 32 H 7.052057 8.484777 7.715505 10.082927 8.017584 33 H 5.477827 7.192269 7.023130 11.447374 8.015568 34 H 2.482995 4.227702 3.217152 7.095504 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720943 2.721536 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755091 4.029914 2.675847 4.581718 2.143747 41 H 4.850897 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970220 9.581978 13.932386 10.590946 43 H 6.471761 8.679157 8.599748 13.561365 9.809289 44 H 3.046472 4.663574 4.600953 9.540934 5.745939 45 H 2.627856 3.925928 3.451817 7.858076 4.312720 46 H 2.745332 4.785571 4.143138 8.473800 5.016507 47 H 2.699557 4.527747 4.395858 9.378609 5.559734 48 H 3.427598 5.714353 5.376028 10.151412 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895922 6.684612 27 C 8.710159 9.624336 9.379918 8.153308 7.059984 28 C 10.087069 11.005991 10.743998 9.499090 8.426181 29 C 10.820697 11.836544 11.702806 10.517664 9.367353 30 C 10.277190 11.386837 11.413549 10.326485 9.094319 31 C 8.920613 10.049476 10.131258 9.093673 7.833731 32 H 8.930969 9.494538 9.221121 8.336569 7.697449 33 H 8.978452 10.029716 10.220515 9.389401 8.261654 34 H 5.155893 6.033401 5.851864 4.713777 3.531422 35 H 6.800915 8.063123 8.378448 7.512701 6.140758 36 H 2.911766 4.236144 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717543 7.434483 6.438750 42 H 11.895452 12.902692 12.743288 11.538730 10.407954 43 H 10.986006 12.145937 12.257741 11.220829 9.958782 44 H 6.703880 7.875565 8.210800 7.454193 6.206361 45 H 5.301610 6.350076 6.570055 5.804453 4.638543 46 H 6.367076 7.341719 7.213402 6.059445 4.839733 47 H 6.751958 7.895617 8.041561 7.077714 5.777264 48 H 7.782843 8.869982 8.853394 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156863 5.156689 5.741474 6.295194 6.289735 33 H 3.372169 4.275045 4.701536 4.417236 3.537046 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035571 36 H 7.235226 8.259372 9.530759 9.937009 9.109770 37 H 8.321525 9.153163 10.512189 11.130699 10.464707 38 H 10.034538 10.649927 12.032405 12.830707 12.332758 39 H 8.115943 8.191274 9.489121 10.602117 10.550887 40 H 5.859802 6.114936 7.462987 8.459466 8.282732 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359916 3.613787 4.719062 5.486413 5.324584 47 H 3.996870 4.613470 5.525061 5.914067 5.448596 48 H 2.664277 3.040381 3.797226 4.216028 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744131 0.000000 33 H 2.917101 4.151684 0.000000 34 H 4.416984 5.363595 5.229082 0.000000 35 H 2.800939 7.010848 4.403123 3.497061 0.000000 36 H 7.760226 9.330543 8.029693 5.263591 5.198598 37 H 9.090242 9.370206 9.046057 5.700986 6.825393 38 H 10.980983 10.308062 10.831898 7.061986 8.935434 39 H 9.390441 8.351551 9.764935 4.975096 8.040535 40 H 7.078898 7.175826 7.736621 2.709708 5.586508 41 H 3.358034 5.072412 4.972009 3.152422 4.414308 42 H 3.376654 6.981762 5.190678 6.903740 5.944637 43 H 2.129093 6.970820 3.771634 6.532973 4.526656 44 H 2.967607 5.151716 2.549490 3.531446 2.453364 45 H 4.131516 4.674176 3.711525 2.388712 3.253967 46 H 4.352686 7.436747 6.379495 2.562865 3.053879 47 H 4.501122 8.583172 6.690104 3.850251 2.510662 48 H 3.199865 7.605606 5.764102 3.660762 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764328 4.284692 4.941953 2.467359 0.000000 41 H 8.181135 8.846370 10.143840 7.368295 5.441944 42 H 10.992159 12.208853 13.901592 11.584593 9.481019 43 H 9.604298 11.088601 13.058001 11.499184 9.193495 44 H 5.524516 6.708717 8.680302 7.995881 5.790314 45 H 4.823557 5.486650 7.197578 6.331365 4.286160 46 H 5.803043 6.808359 8.363367 6.282996 3.964142 47 H 5.430696 6.943146 8.821897 7.489588 5.120630 48 H 6.718799 8.075277 9.859772 7.988824 5.621846 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375707 6.438432 6.187964 4.650315 4.327083 47 H 4.724577 6.817899 6.074934 4.769783 4.903831 48 H 3.318895 5.105522 4.706295 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459249002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060843297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000001 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000055 0.000003514 0.000001040 2 9 0.000002088 0.000002983 0.000001335 3 9 -0.000001094 -0.000000844 -0.000000521 4 8 -0.000000505 -0.000000759 -0.000000360 5 7 0.000002929 -0.000000803 0.000000434 6 7 0.000002698 -0.000001988 0.000000467 7 7 0.000004721 -0.000001373 0.000001155 8 7 -0.000001034 0.000000739 -0.000000110 9 7 -0.000002982 -0.000005505 -0.000002309 10 6 0.000004190 -0.000003261 -0.000000713 11 6 0.000004220 -0.000000865 0.000000536 12 6 0.000002047 0.000000448 0.000000580 13 6 0.000000147 0.000000732 0.000000251 14 6 -0.000000572 0.000002174 0.000000459 15 6 -0.000002381 0.000002342 0.000000149 16 6 -0.000000597 0.000001826 0.000000450 17 6 -0.000000493 0.000002171 0.000000555 18 6 -0.000000896 0.000000822 -0.000000007 19 6 -0.000002624 -0.000004421 -0.000001896 20 6 -0.000001372 -0.000000544 -0.000000499 21 6 -0.000001012 -0.000000610 -0.000000366 22 6 -0.000001468 -0.000001839 -0.000000843 23 6 -0.000002214 -0.000003125 -0.000001403 24 6 -0.000002559 -0.000003088 -0.000001560 25 6 -0.000002105 -0.000001818 -0.000001041 26 6 0.000000369 0.000000875 0.000000345 27 6 -0.000000492 -0.000000100 -0.000000029 28 6 -0.000000355 0.000000168 -0.000000100 29 6 0.000000513 0.000001309 0.000000515 30 6 0.000001299 0.000002286 0.000001069 31 6 0.000001309 0.000002026 0.000000858 32 1 0.000004206 -0.000004144 -0.000000237 33 1 0.000004468 0.000000775 0.000001231 34 1 -0.000000803 -0.000000758 -0.000000408 35 1 0.000000071 0.000003136 0.000000962 36 1 -0.000000314 0.000002598 0.000000710 37 1 -0.000000388 0.000000347 0.000000021 38 1 -0.000001150 -0.000001887 -0.000000825 39 1 -0.000003146 -0.000004074 -0.000001923 40 1 -0.000002412 -0.000001802 -0.000001070 41 1 -0.000001084 -0.000001058 -0.000000545 42 1 0.000000563 0.000001459 0.000000552 43 1 0.000002031 0.000003234 0.000001413 44 1 0.000002652 0.000001495 0.000001058 45 1 0.000001867 -0.000000051 0.000000385 46 1 -0.000002990 0.000001312 -0.000000300 47 1 -0.000002946 0.000003398 0.000000320 48 1 -0.000002347 0.000002550 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005505 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000052 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -2.05D-11 DEPred=-3.64D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00229 0.00302 0.00340 0.00646 Eigenvalues --- 0.00865 0.01132 0.01391 0.01688 0.01776 Eigenvalues --- 0.01854 0.01878 0.01938 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02232 0.02240 Eigenvalues --- 0.02252 0.02258 0.02268 0.02274 0.02283 Eigenvalues --- 0.02299 0.02310 0.02320 0.02325 0.02522 Eigenvalues --- 0.02578 0.02693 0.03579 0.03806 0.04554 Eigenvalues --- 0.04982 0.05033 0.05378 0.05408 0.05595 Eigenvalues --- 0.05707 0.05925 0.05979 0.06514 0.06809 Eigenvalues --- 0.07654 0.07926 0.08186 0.09616 0.12862 Eigenvalues --- 0.15487 0.15596 0.15773 0.15904 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16029 0.16090 0.16157 0.16579 0.17274 Eigenvalues --- 0.19107 0.19395 0.20987 0.22048 0.22213 Eigenvalues --- 0.22864 0.22927 0.23230 0.23838 0.24154 Eigenvalues --- 0.24520 0.24619 0.24733 0.24973 0.25000 Eigenvalues --- 0.25074 0.25681 0.25778 0.25801 0.26812 Eigenvalues --- 0.29460 0.30064 0.30691 0.31234 0.32212 Eigenvalues --- 0.33431 0.34274 0.34618 0.34957 0.35026 Eigenvalues --- 0.35085 0.35150 0.35343 0.35854 0.35950 Eigenvalues --- 0.35956 0.36001 0.36026 0.36033 0.36167 Eigenvalues --- 0.36439 0.36462 0.36577 0.36845 0.38327 Eigenvalues --- 0.39197 0.40389 0.41156 0.42269 0.42905 Eigenvalues --- 0.43291 0.43932 0.46112 0.46319 0.46876 Eigenvalues --- 0.47231 0.47452 0.47755 0.48147 0.48438 Eigenvalues --- 0.48843 0.49488 0.50159 0.52451 0.52561 Eigenvalues --- 0.53370 0.53674 0.54727 0.55899 0.60494 Eigenvalues --- 0.63770 0.67880 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.74329660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94748944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 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-3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.094608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099849 6.702090 2 9 0 -1.709372 11.024740 3.033177 3 9 0 2.316055 9.186780 -0.079996 4 8 0 1.179737 8.318076 4.482423 5 7 0 1.080715 11.283621 4.984207 6 7 0 2.361047 11.070244 5.349737 7 7 0 2.169850 13.016219 4.216804 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571149 4.011301 12.033604 10 6 0 2.970068 12.136246 4.868194 11 6 0 0.988182 12.440470 4.307634 12 6 0 0.046263 10.312487 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255320 7.085041 3.484849 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169786 7.374155 8.069789 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817524 4.523227 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285376 10.081254 22 6 0 0.691531 5.673591 10.937466 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174747 5.253186 9.071238 25 6 0 1.270540 5.864678 8.222987 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180643 1.990402 28 6 0 1.312086 9.638370 0.689193 29 6 0 0.412583 10.539321 0.150877 30 6 0 -0.617435 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028800 12.286921 4.998410 33 1 0 0.053848 12.812392 3.921323 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084544 8.968635 4.122039 36 1 0 -2.727056 7.230042 8.978983 37 1 0 -1.115727 6.699196 10.485765 38 1 0 0.474557 5.601407 11.993173 39 1 0 3.099645 4.850637 8.684550 40 1 0 1.485448 5.937109 7.167377 41 1 0 1.940664 8.479212 2.377251 42 1 0 0.521430 10.872237 -0.870347 43 1 0 -1.345853 11.710563 0.596875 44 1 0 -0.908395 10.830183 5.203844 45 1 0 0.195533 9.918140 6.240521 46 1 0 -0.401516 6.452381 3.719472 47 1 0 -2.168086 6.508989 3.625462 48 1 0 -1.191305 7.382886 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215838 4.781374 0.000000 5 N 5.380000 3.414399 5.618627 3.009327 0.000000 6 N 6.192332 4.683677 5.747300 3.118037 1.348478 7 N 7.487620 4.518332 5.757471 4.808683 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329231 12.572983 13.232541 9.015958 10.429903 10 C 7.357260 5.147804 5.797557 4.234681 2.076074 11 C 6.301025 3.302322 5.621481 4.130543 1.343359 12 C 3.965771 2.907140 5.890827 2.415277 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947310 18 C 2.538716 6.272165 8.767030 4.106247 5.462209 19 C 8.172784 11.462232 12.324357 7.987083 9.424574 20 C 3.975968 7.545816 9.497679 4.781324 6.237378 21 C 4.689598 8.625903 10.863455 6.114790 7.253288 22 C 6.060854 9.842607 11.677587 6.992797 8.189333 23 C 6.749917 10.109860 11.270389 6.778949 8.243031 24 C 6.283562 9.211699 9.961838 5.607211 7.366605 25 C 4.971299 7.901914 9.003833 4.474285 6.315906 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611921 2.346460 4.927956 4.935734 30 C 6.827424 2.344306 3.601858 4.779091 4.378073 31 C 5.525187 1.356578 4.054270 3.667801 3.344512 32 H 8.274125 6.195309 6.191492 4.912753 3.114164 33 H 6.218838 2.663353 5.854332 4.667048 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126571 10.551156 6.055237 6.847543 37 H 4.412085 8.637350 11.384222 6.627974 7.490557 38 H 6.755335 10.698767 12.728214 8.018038 9.043262 39 H 7.106301 9.653196 9.809863 5.776421 7.691027 40 H 4.913041 7.292632 7.985906 3.601589 5.789234 41 H 6.503329 4.498079 2.584499 2.244264 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895578 43 H 7.261577 2.556965 4.498578 5.743262 5.031819 44 H 3.697480 2.321898 6.404437 3.345359 2.051926 45 H 3.620765 3.891052 6.706746 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209361 47 H 3.540361 4.577470 6.403789 3.900653 5.932791 48 H 4.648130 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796279 12.006438 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849844 0.000000 11 C 2.201876 1.317602 5.759335 11.722338 2.081982 12 C 2.438211 3.586493 3.289160 9.915037 3.465775 13 C 3.204470 4.416958 2.956869 9.967439 4.226274 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695416 6.888136 3.133925 10.287073 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093875 2.300771 7.744608 7.703623 18 C 5.726559 7.611440 1.376269 6.844332 7.031900 19 C 8.870118 11.088821 6.465763 1.159165 9.978342 20 C 6.204462 8.280984 2.455568 5.378260 7.499945 21 C 7.201139 9.237224 3.728505 4.819447 8.454398 22 C 7.945681 10.063146 4.866928 3.500990 9.153889 23 C 7.816414 10.028672 5.071023 2.586543 8.995772 24 C 6.908143 9.155886 4.228954 3.502546 8.103988 25 C 6.045055 8.246382 2.849689 4.821681 7.312701 26 C 3.639750 4.166816 4.413383 11.320061 4.272198 27 C 4.019924 4.535686 5.173059 11.537772 4.481428 28 C 4.987108 4.958796 6.515456 12.863239 5.143183 29 C 5.577324 5.074916 7.181751 13.920876 5.598569 30 C 5.306239 4.737848 6.659901 13.749200 5.426192 31 C 4.388564 4.271640 5.337406 12.510645 4.784022 32 H 2.094071 2.144407 6.871437 10.871490 1.077299 33 H 3.224688 2.146233 6.090828 12.475564 3.139757 34 H 3.477473 5.394077 1.976846 8.150307 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335351 8.951976 3.340207 7.704440 8.568934 37 H 7.587675 9.486816 4.073720 5.620266 8.821130 38 H 8.809215 10.877747 5.824966 3.481229 9.984840 39 H 7.095774 9.354250 4.862770 3.484676 8.225658 40 H 5.515394 7.699876 2.492522 5.633741 6.776403 41 H 3.965581 4.901113 4.926607 10.764100 4.542946 42 H 6.489441 5.761341 8.250320 14.929339 6.365877 43 H 6.061420 5.212369 7.413745 14.637428 6.087080 44 H 3.281488 3.902382 3.765425 10.639976 4.106206 45 H 2.609654 4.194217 2.692461 8.935621 3.808060 46 H 5.622649 7.067053 2.926139 9.532352 6.707716 47 H 6.655165 7.842922 3.442544 10.482085 7.720818 48 H 5.889256 6.796280 4.133887 11.228933 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643581 4.773657 3.904013 4.684176 18 C 6.702763 4.262981 4.240909 3.657028 4.327068 19 C 10.731227 8.840067 8.887356 8.883167 9.191963 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522835 6.303602 6.508259 6.130712 6.727515 22 C 9.478044 7.376850 7.568546 7.321243 7.830958 23 C 9.563553 7.551233 7.590092 7.509481 7.869107 24 C 8.703845 6.694739 6.549665 6.559681 6.806526 25 C 7.658379 5.494644 5.295505 5.201497 5.506288 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555856 3.570381 28 C 4.588006 4.769669 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685741 2.629676 1.919822 2.489251 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922945 5.584496 5.823647 4.937168 5.689686 37 H 8.692409 6.476385 6.810643 6.305104 7.012930 38 H 10.300685 8.246699 8.533914 8.253619 8.808247 39 H 9.012282 7.143711 6.881411 7.027709 7.141090 40 H 7.121736 4.993707 4.564489 4.567914 4.731868 41 H 4.508344 3.890294 2.720842 3.782161 3.658525 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535534 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746478 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910421 12.690189 9.049160 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484757 7.715495 10.082937 8.017579 33 H 5.477828 7.192269 7.023136 11.447398 8.015580 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157505 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579454 9.970218 9.581975 13.932383 10.590943 43 H 6.471760 8.679156 8.599748 13.561370 9.809290 44 H 3.046474 4.663570 4.600958 9.540954 5.745950 45 H 2.627852 3.925915 3.451817 7.858097 4.312729 46 H 2.745332 4.785573 4.143134 8.473782 5.016497 47 H 2.699557 4.527754 4.395856 9.378592 5.559726 48 H 3.427598 5.714356 5.376026 10.151398 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710150 9.624327 9.379914 8.153309 7.059986 28 C 10.087059 11.005982 10.743992 9.499089 8.426181 29 C 10.820691 11.836538 11.702804 10.517666 9.367356 30 C 10.277186 11.386834 11.413551 10.326491 9.094325 31 C 8.920610 10.049474 10.131261 9.093682 7.833739 32 H 8.930943 9.494518 9.221127 8.336598 7.697474 33 H 8.978454 10.029724 10.220535 9.389432 8.261682 34 H 5.155883 6.033394 5.851863 4.713783 3.531430 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292150 9.094455 8.717534 7.434480 6.438749 42 H 11.895445 12.902685 12.743285 11.538730 10.407956 43 H 10.986004 12.145937 12.257745 11.220837 9.958789 44 H 6.703882 7.875571 8.210818 7.454220 6.206386 45 H 5.301604 6.350078 6.570073 5.804484 4.638574 46 H 6.367070 7.341710 7.213386 6.059423 4.839713 47 H 6.751957 7.895612 8.041546 7.077691 5.777242 48 H 7.782840 8.869975 8.853382 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741490 6.295213 6.289752 33 H 3.372155 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530756 9.937007 9.109769 37 H 8.321514 9.153149 10.512176 11.130688 10.464699 38 H 10.034530 10.649915 12.032393 12.830698 12.332753 39 H 8.115954 8.191279 9.489124 10.602122 10.550898 40 H 5.859815 6.114944 7.462993 8.459473 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258357 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800940 7.010851 4.403122 3.497061 0.000000 36 H 7.760224 9.330518 8.029693 5.263585 5.198599 37 H 9.090234 9.370160 9.046047 5.700971 6.825392 38 H 10.980979 10.308029 10.831900 7.061975 8.935434 39 H 9.390454 8.351603 9.764975 4.975109 8.040536 40 H 7.078911 7.175875 7.736657 2.709729 5.586509 41 H 3.358034 5.072418 4.971989 3.152420 4.414309 42 H 3.376654 6.981782 5.190659 6.903739 5.944637 43 H 2.129093 6.970839 3.771624 6.532972 4.526656 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352684 7.436749 6.379486 2.562863 3.053879 47 H 4.501120 8.583175 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846354 10.143825 7.368297 5.441950 42 H 10.992158 12.208842 13.901582 11.584597 9.481025 43 H 9.604297 11.088594 13.057998 11.499196 9.193506 44 H 5.524511 6.708706 8.680303 7.995916 5.790348 45 H 4.823543 5.486629 7.197572 6.331408 4.286205 46 H 5.803046 6.808358 8.363360 6.282970 3.964113 47 H 5.430704 6.943155 8.821897 7.489558 5.120598 48 H 6.718804 8.075278 9.859767 7.988803 5.621826 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650316 4.327083 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318898 5.105521 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458815564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060409849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2583 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000003293 0.000000994 2 9 0.000002026 0.000003047 0.000001406 3 9 -0.000001159 -0.000000820 -0.000000477 4 8 -0.000000543 -0.000000703 -0.000000361 5 7 0.000003043 -0.000000745 0.000000517 6 7 0.000003235 -0.000002607 -0.000000397 7 7 0.000004896 -0.000002261 0.000000083 8 7 -0.000000990 0.000000582 -0.000000014 9 7 -0.000002983 -0.000005471 -0.000002291 10 6 0.000003733 -0.000002498 0.000000661 11 6 0.000004127 -0.000000010 0.000001038 12 6 0.000001900 0.000000290 0.000000528 13 6 0.000000337 0.000000556 0.000000293 14 6 -0.000000588 0.000002096 0.000000490 15 6 -0.000002321 0.000002410 0.000000192 16 6 -0.000000610 0.000002065 0.000000458 17 6 -0.000000436 0.000002262 0.000000545 18 6 -0.000001011 0.000000784 0.000000053 19 6 -0.000002700 -0.000004401 -0.000001997 20 6 -0.000001359 -0.000000577 -0.000000465 21 6 -0.000001017 -0.000000611 -0.000000402 22 6 -0.000001371 -0.000001924 -0.000000930 23 6 -0.000002177 -0.000003124 -0.000001403 24 6 -0.000002538 -0.000003077 -0.000001381 25 6 -0.000002135 -0.000001819 -0.000001015 26 6 0.000000406 0.000000845 0.000000403 27 6 -0.000000296 -0.000000153 -0.000000267 28 6 -0.000000392 0.000000154 -0.000000009 29 6 0.000000577 0.000001283 0.000000512 30 6 0.000001392 0.000002302 0.000000870 31 6 0.000001129 0.000002158 0.000000869 32 1 0.000004172 -0.000004190 -0.000000297 33 1 0.000004391 0.000000729 0.000001245 34 1 -0.000000840 -0.000000755 -0.000000384 35 1 0.000000029 0.000003186 0.000000922 36 1 -0.000000279 0.000002636 0.000000684 37 1 -0.000000411 0.000000326 0.000000005 38 1 -0.000001169 -0.000001905 -0.000000833 39 1 -0.000003157 -0.000004022 -0.000001918 40 1 -0.000002399 -0.000001754 -0.000001099 41 1 -0.000001128 -0.000001039 -0.000000566 42 1 0.000000546 0.000001457 0.000000586 43 1 0.000002030 0.000003238 0.000001432 44 1 0.000002516 0.000001542 0.000001017 45 1 0.000001916 -0.000000054 0.000000459 46 1 -0.000002982 0.000001312 -0.000000286 47 1 -0.000002973 0.000003383 0.000000328 48 1 -0.000002357 0.000002584 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000064 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= 5.46D-12 DEPred=-1.09D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00126 0.00215 0.00307 0.00347 0.00648 Eigenvalues --- 0.00867 0.01142 0.01402 0.01688 0.01778 Eigenvalues --- 0.01855 0.01890 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02237 0.02241 Eigenvalues --- 0.02252 0.02259 0.02267 0.02273 0.02283 Eigenvalues --- 0.02299 0.02311 0.02321 0.02332 0.02524 Eigenvalues --- 0.02600 0.02700 0.03713 0.03807 0.04566 Eigenvalues --- 0.04996 0.05119 0.05416 0.05432 0.05602 Eigenvalues --- 0.05707 0.05930 0.06084 0.06516 0.06890 Eigenvalues --- 0.07647 0.08081 0.08227 0.09631 0.12870 Eigenvalues --- 0.15526 0.15623 0.15787 0.15904 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16030 0.16097 0.16161 0.16584 0.17286 Eigenvalues --- 0.19145 0.19394 0.21109 0.22047 0.22191 Eigenvalues --- 0.22874 0.22942 0.23276 0.23864 0.24176 Eigenvalues --- 0.24561 0.24626 0.24759 0.24983 0.25000 Eigenvalues --- 0.25086 0.25734 0.25784 0.25914 0.26817 Eigenvalues --- 0.29454 0.30143 0.30707 0.31396 0.32343 Eigenvalues --- 0.33391 0.34212 0.34655 0.34957 0.35035 Eigenvalues --- 0.35097 0.35149 0.35346 0.35858 0.35950 Eigenvalues --- 0.35959 0.36001 0.36025 0.36036 0.36172 Eigenvalues --- 0.36438 0.36460 0.36579 0.36849 0.38318 Eigenvalues --- 0.39190 0.40485 0.41221 0.42272 0.42912 Eigenvalues --- 0.43296 0.44075 0.46127 0.46288 0.46968 Eigenvalues --- 0.47242 0.47469 0.47804 0.48190 0.48568 Eigenvalues --- 0.48838 0.49569 0.50204 0.52350 0.52795 Eigenvalues --- 0.53371 0.53687 0.54733 0.55893 0.60485 Eigenvalues --- 0.63865 0.67876 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.71361384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27809 0.72191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 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D80 3.12058 0.00000 0.00000 0.00000 0.00000 3.12059 D81 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D82 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D83 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D84 3.13800 0.00000 0.00000 -0.00000 -0.00000 3.13800 D85 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 0.00000 -0.00000 -0.00000 -0.00000 -3.12215 D88 0.01181 -0.00000 -0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 -0.00000 -0.00000 -0.00000 0.00473 D92 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D93 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D95 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D97 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.926632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901360 8.099838 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316045 9.186775 -0.080002 4 8 0 1.179734 8.318068 4.482418 5 7 0 1.080723 11.283614 4.984206 6 7 0 2.361058 11.070231 5.349726 7 7 0 2.169860 13.016212 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011320 12.033611 10 6 0 2.970079 12.136233 4.868184 11 6 0 0.988191 12.440468 4.307639 12 6 0 0.046270 10.312483 5.238151 13 6 0 0.063993 9.133622 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255329 7.085045 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169792 7.374145 8.069786 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817528 4.523242 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202985 6.285354 10.081251 22 6 0 0.691519 5.673574 10.937464 23 6 0 1.888500 5.153234 10.435201 24 6 0 2.174760 5.253218 9.071246 25 6 0 1.270552 5.864704 8.222994 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219084 9.180640 1.990399 28 6 0 1.312080 9.638368 0.689190 29 6 0 0.412579 10.539324 0.150877 30 6 0 -0.617434 11.000299 0.958850 31 6 0 -0.707420 10.540680 2.257241 32 1 0 4.028812 12.286904 4.998394 33 1 0 0.053856 12.812395 3.921336 34 1 0 1.008405 7.866708 5.325720 35 1 0 -2.084545 8.968640 4.122042 36 1 0 -2.727063 7.230028 8.978977 37 1 0 -1.115753 6.699152 10.485758 38 1 0 0.474535 5.601373 11.993168 39 1 0 3.099669 4.850689 8.684562 40 1 0 1.485470 5.937152 7.167387 41 1 0 1.940657 8.479205 2.377245 42 1 0 0.521425 10.872240 -0.870346 43 1 0 -1.345850 11.710573 0.596881 44 1 0 -0.908387 10.830183 5.203848 45 1 0 0.195542 9.918134 6.240521 46 1 0 -0.401526 6.452381 3.719467 47 1 0 -2.168096 6.508995 3.625462 48 1 0 -1.191316 7.382891 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215838 4.781374 0.000000 5 N 5.380013 3.414397 5.618626 3.009328 0.000000 6 N 6.192347 4.683673 5.747294 3.118036 1.348478 7 N 7.487633 4.518328 5.757473 4.808685 2.185640 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232546 9.015957 10.429891 10 C 7.357274 5.147799 5.797553 4.234682 2.076074 11 C 6.301036 3.302320 5.621486 4.130546 1.343359 12 C 3.965783 2.907140 5.890828 2.415277 1.441415 13 C 3.993297 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753645 3.991417 5.466273 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997951 5.947319 18 C 2.538716 6.272165 8.767032 4.106249 5.462212 19 C 8.172784 11.462226 12.324360 7.987082 9.424563 20 C 3.975968 7.545814 9.497681 4.781326 6.237375 21 C 4.689598 8.625908 10.863462 6.114799 7.253301 22 C 6.060854 9.842609 11.677595 6.992804 8.189341 23 C 6.749917 10.109856 11.270393 6.778949 8.243023 24 C 6.283563 9.211688 9.961837 5.607204 7.366580 25 C 4.971301 7.901904 9.003830 4.474277 6.315883 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827427 2.344307 3.601858 4.779091 4.378070 31 C 5.525191 1.356578 4.054270 3.667802 3.344510 32 H 8.274140 6.195304 6.191485 4.912752 3.114164 33 H 6.218848 2.663353 5.854343 4.667053 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847555 37 H 4.412084 8.637362 11.384235 6.627989 7.490586 38 H 6.755334 10.698773 12.728225 8.018049 9.043279 39 H 7.106302 9.653181 9.809857 5.776407 7.690988 40 H 4.913044 7.292616 7.985898 3.601569 5.789194 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261580 2.556965 4.498578 5.743262 5.031816 44 H 3.697492 2.321898 6.404438 3.345359 2.051926 45 H 3.620780 3.891052 6.706746 2.572892 2.055824 46 H 4.226027 4.804993 5.412769 2.561887 5.209361 47 H 3.540350 4.577471 6.403787 3.900652 5.932791 48 H 4.648123 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796268 12.006423 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849831 0.000000 11 C 2.201876 1.317602 5.759331 11.722324 2.081982 12 C 2.438211 3.586494 3.289155 9.915026 3.465775 13 C 3.204468 4.416959 2.956868 9.967436 4.226273 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133929 10.287083 6.729204 16 C 4.965312 6.461594 1.301107 8.866070 6.183431 17 C 6.448905 8.093885 2.300771 7.744608 7.703636 18 C 5.726565 7.611443 1.376269 6.844333 7.031905 19 C 8.870109 11.088809 6.465764 1.159165 9.978331 20 C 6.204463 8.280982 2.455568 5.378261 7.499946 21 C 7.201159 9.237239 3.728507 4.819447 8.454418 22 C 7.945695 10.063156 4.866929 3.500989 9.153903 23 C 7.816407 10.028662 5.071023 2.586543 8.995764 24 C 6.908116 9.155858 4.228953 3.502546 8.103960 25 C 6.045029 8.246356 2.849688 4.821681 7.312675 26 C 3.639745 4.166816 4.413382 11.320060 4.272194 27 C 4.019918 4.535688 5.173060 11.537773 4.481425 28 C 4.987101 4.958797 6.515457 12.863241 5.143178 29 C 5.577316 5.074914 7.181752 13.920876 5.598563 30 C 5.306232 4.737844 6.659900 13.749197 5.426186 31 C 4.388559 4.271637 5.337405 12.510641 4.784017 32 H 2.094071 2.144406 6.871435 10.871477 1.077299 33 H 3.224688 2.146233 6.090824 12.475548 3.139757 34 H 3.477471 5.394077 1.976846 8.150307 4.720842 35 H 5.068262 5.872970 3.315120 10.915809 6.011622 36 H 7.335366 8.951988 3.340207 7.704441 8.568949 37 H 7.587711 9.486849 4.073723 5.620265 8.821168 38 H 8.809240 10.877768 5.824968 3.481228 9.984865 39 H 7.095729 9.354207 4.862769 3.484676 8.225611 40 H 5.515346 7.699833 2.492520 5.633741 6.776356 41 H 3.965577 4.901116 4.926608 10.764103 4.542945 42 H 6.489433 5.761339 8.250320 14.929340 6.365871 43 H 6.061414 5.212364 7.413744 14.637425 6.087073 44 H 3.281489 3.902382 3.765419 10.639964 4.106206 45 H 2.609655 4.194217 2.692456 8.935609 3.808060 46 H 5.622646 7.067053 2.926144 9.532364 6.707715 47 H 6.655163 7.842922 3.442549 10.482096 7.720817 48 H 5.889252 6.796279 4.133891 11.228942 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056503 4.643589 4.773660 3.904013 4.684173 18 C 6.702764 4.262981 4.240910 3.657029 4.327069 19 C 10.731214 8.840057 8.887353 8.883169 9.191972 20 C 7.543064 5.242806 5.253156 4.913392 5.438836 21 C 8.522846 6.303611 6.508265 6.130714 6.727515 22 C 9.478050 7.376855 7.568551 7.321245 7.830961 23 C 9.563543 7.551225 7.590090 7.509482 7.869114 24 C 8.703819 6.694719 6.549656 6.559681 6.806537 25 C 7.658355 5.494624 5.295495 5.201497 5.506299 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692171 4.707533 5.891267 34 H 4.685742 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922954 5.584505 5.823650 4.937167 5.689682 37 H 8.692435 6.476406 6.810656 6.305108 7.012926 38 H 10.300700 8.246710 8.533922 8.253621 8.808248 39 H 9.012243 7.143682 6.881396 7.027709 7.141105 40 H 7.121697 4.993673 4.564470 4.567913 4.731885 41 H 4.508350 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038826 43 H 4.444121 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266962 6.739078 27 C 4.829670 7.190747 6.535536 10.546581 7.370385 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522131 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049160 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052055 8.484771 7.715501 10.082927 8.017580 33 H 5.477828 7.192274 7.023135 11.447384 8.015575 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561367 9.809290 44 H 3.046474 4.663576 4.600957 9.540942 5.745945 45 H 2.627855 3.925926 3.451819 7.858085 4.312725 46 H 2.745332 4.785570 4.143136 8.473793 5.016503 47 H 2.699556 4.527748 4.395856 9.378603 5.559730 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055809 9.006737 7.895921 6.684611 27 C 8.710158 9.624334 9.379915 8.153304 7.059980 28 C 10.087067 11.005989 10.743994 9.499085 8.426177 29 C 10.820697 11.836544 11.702804 10.517661 9.367350 30 C 10.277192 11.386838 11.413549 10.326484 9.094318 31 C 8.920615 10.049478 10.131259 9.093673 7.833730 32 H 8.930965 9.494536 9.221120 8.336569 7.697448 33 H 8.978462 10.029727 10.220524 9.389408 8.261659 34 H 5.155891 6.033400 5.851863 4.713776 3.531421 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236144 5.266601 5.286225 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292158 9.094463 8.717537 7.434477 6.438745 42 H 11.895451 12.902691 12.743285 11.538726 10.407951 43 H 10.986009 12.145940 12.257743 11.220829 9.958782 44 H 6.703888 7.875573 8.210809 7.454200 6.206367 45 H 5.301615 6.350083 6.570063 5.804460 4.638549 46 H 6.367072 7.341714 7.213396 6.059438 4.839728 47 H 6.751954 7.895612 8.041555 7.077708 5.777258 48 H 7.782841 8.869978 8.853390 7.735735 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156694 5.741482 6.295204 6.289744 33 H 3.372161 4.275034 4.701525 4.417226 3.537039 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259370 9.530758 9.937009 9.109771 37 H 8.321527 9.153162 10.512188 11.130700 10.464710 38 H 10.034539 10.649925 12.032403 12.830707 12.332761 39 H 8.115941 8.191270 9.489115 10.602113 10.550885 40 H 5.859800 6.114932 7.462982 8.459462 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744138 0.000000 33 H 2.917095 4.151683 0.000000 34 H 4.416984 5.363594 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760227 9.330536 8.029699 5.263589 5.198598 37 H 9.090246 9.370202 9.046068 5.700984 6.825395 38 H 10.980986 10.308059 10.831911 7.061984 8.935436 39 H 9.390441 8.351553 9.764940 4.975095 8.040534 40 H 7.078897 7.175826 7.736623 2.709708 5.586507 41 H 3.358034 5.072415 4.971999 3.152420 4.414308 42 H 3.376654 6.981772 5.190668 6.903739 5.944637 43 H 2.129093 6.970830 3.771629 6.532972 4.526657 44 H 2.967608 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352684 7.436747 6.379490 2.562864 3.053879 47 H 4.501120 8.583173 6.690101 3.850249 2.510662 48 H 3.199863 7.605610 5.764096 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846367 10.143836 7.368289 5.441938 42 H 10.992159 12.208854 13.901591 11.584588 9.481015 43 H 9.604299 11.088605 13.058005 11.499184 9.193493 44 H 5.524518 6.708724 8.680311 7.995888 5.790318 45 H 4.823555 5.486654 7.197584 6.331373 4.286166 46 H 5.803043 6.808356 8.363362 6.282989 3.964135 47 H 5.430696 6.943144 8.821892 7.489581 5.120624 48 H 6.718800 8.075276 9.859769 7.988818 5.621841 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458857577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060451870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1214 315. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000003389 0.000000964 2 9 0.000002086 0.000003002 0.000001355 3 9 -0.000001116 -0.000000831 -0.000000511 4 8 -0.000000589 -0.000000709 -0.000000324 5 7 0.000003066 -0.000000670 0.000000513 6 7 0.000002931 -0.000002471 -0.000000272 7 7 0.000004807 -0.000001961 0.000000250 8 7 -0.000001045 0.000000638 -0.000000050 9 7 -0.000002970 -0.000005499 -0.000002297 10 6 0.000003944 -0.000002717 0.000000454 11 6 0.000004074 -0.000000409 0.000000959 12 6 0.000002024 0.000000420 0.000000567 13 6 0.000000317 0.000000621 0.000000226 14 6 -0.000000615 0.000002130 0.000000507 15 6 -0.000002345 0.000002373 0.000000163 16 6 -0.000000630 0.000001989 0.000000432 17 6 -0.000000441 0.000002239 0.000000562 18 6 -0.000000928 0.000000763 0.000000031 19 6 -0.000002688 -0.000004394 -0.000001948 20 6 -0.000001360 -0.000000560 -0.000000462 21 6 -0.000001012 -0.000000596 -0.000000407 22 6 -0.000001395 -0.000001882 -0.000000891 23 6 -0.000002183 -0.000003132 -0.000001415 24 6 -0.000002559 -0.000003096 -0.000001455 25 6 -0.000002130 -0.000001828 -0.000001024 26 6 0.000000368 0.000000894 0.000000310 27 6 -0.000000444 -0.000000099 -0.000000104 28 6 -0.000000316 0.000000107 -0.000000022 29 6 0.000000509 0.000001334 0.000000489 30 6 0.000001306 0.000002300 0.000001011 31 6 0.000001251 0.000002036 0.000000913 32 1 0.000004216 -0.000004161 -0.000000274 33 1 0.000004456 0.000000734 0.000001234 34 1 -0.000000805 -0.000000741 -0.000000408 35 1 0.000000066 0.000003149 0.000000942 36 1 -0.000000294 0.000002618 0.000000712 37 1 -0.000000398 0.000000359 0.000000009 38 1 -0.000001153 -0.000001887 -0.000000825 39 1 -0.000003165 -0.000004057 -0.000001919 40 1 -0.000002418 -0.000001786 -0.000001082 41 1 -0.000001110 -0.000001035 -0.000000571 42 1 0.000000561 0.000001463 0.000000545 43 1 0.000002032 0.000003235 0.000001413 44 1 0.000002573 0.000001503 0.000001032 45 1 0.000001882 -0.000000042 0.000000417 46 1 -0.000002994 0.000001313 -0.000000297 47 1 -0.000002960 0.000003386 0.000000321 48 1 -0.000002354 0.000002567 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005499 RMS 0.000001876 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 0.000000025 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= -2.86D-11 DEPred=-1.93D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00220 0.00298 0.00343 0.00645 Eigenvalues --- 0.00864 0.01135 0.01396 0.01688 0.01780 Eigenvalues --- 0.01855 0.01878 0.01937 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02239 Eigenvalues --- 0.02252 0.02259 0.02268 0.02276 0.02283 Eigenvalues --- 0.02299 0.02310 0.02321 0.02325 0.02517 Eigenvalues --- 0.02581 0.02687 0.03702 0.03812 0.04558 Eigenvalues --- 0.04990 0.05076 0.05382 0.05417 0.05595 Eigenvalues --- 0.05707 0.05940 0.05973 0.06516 0.06820 Eigenvalues --- 0.07667 0.07927 0.08170 0.09615 0.12861 Eigenvalues --- 0.15436 0.15584 0.15775 0.15903 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16030 0.16086 0.16161 0.16580 0.17289 Eigenvalues --- 0.19114 0.19373 0.21003 0.22047 0.22217 Eigenvalues --- 0.22868 0.22924 0.23234 0.23845 0.24167 Eigenvalues --- 0.24530 0.24636 0.24738 0.24972 0.25000 Eigenvalues --- 0.25071 0.25693 0.25803 0.25814 0.26848 Eigenvalues --- 0.29467 0.30082 0.30703 0.31226 0.32355 Eigenvalues --- 0.33433 0.34263 0.34634 0.34957 0.35025 Eigenvalues --- 0.35085 0.35151 0.35341 0.35856 0.35950 Eigenvalues --- 0.35952 0.36001 0.36026 0.36036 0.36169 Eigenvalues --- 0.36441 0.36463 0.36590 0.36840 0.38331 Eigenvalues --- 0.39199 0.40417 0.41207 0.42276 0.42906 Eigenvalues --- 0.43288 0.43934 0.46115 0.46297 0.46885 Eigenvalues --- 0.47221 0.47419 0.47728 0.48152 0.48409 Eigenvalues --- 0.48840 0.49502 0.50161 0.52217 0.52564 Eigenvalues --- 0.53377 0.53671 0.54745 0.55908 0.60496 Eigenvalues --- 0.63790 0.67908 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.63469916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94179580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 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-3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.683003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099844 6.702088 2 9 0 -1.709371 11.024742 3.033179 3 9 0 2.316050 9.186779 -0.080000 4 8 0 1.179736 8.318074 4.482421 5 7 0 1.080718 11.283618 4.984207 6 7 0 2.361051 11.070237 5.349735 7 7 0 2.169856 13.016214 4.216803 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571151 4.011309 12.033607 10 6 0 2.970072 12.136240 4.868195 11 6 0 0.988187 12.440468 4.307636 12 6 0 0.046265 10.312485 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255323 7.085042 3.484849 16 6 0 -1.424480 7.891936 5.821393 17 6 0 -2.169788 7.374152 8.069788 18 6 0 -0.875847 7.028297 7.794871 19 6 0 2.817526 4.523234 11.316916 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202976 6.285368 10.081253 22 6 0 0.691527 5.673585 10.937465 23 6 0 1.888499 5.153228 10.435199 24 6 0 2.174752 5.253198 9.071241 25 6 0 1.270544 5.864687 8.222990 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219086 9.180643 1.990400 28 6 0 1.312083 9.638370 0.689192 29 6 0 0.412580 10.539323 0.150877 30 6 0 -0.617436 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257239 32 1 0 4.028805 12.286914 4.998410 33 1 0 0.053854 12.812392 3.921325 34 1 0 1.008406 7.866712 5.325722 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727058 7.230038 8.978981 37 1 0 -1.115736 6.699180 10.485762 38 1 0 0.474549 5.601395 11.993171 39 1 0 3.099654 4.850657 8.684554 40 1 0 1.485457 5.937124 7.167381 41 1 0 1.940661 8.479210 2.377248 42 1 0 0.521426 10.872239 -0.870347 43 1 0 -1.345854 11.710566 0.596877 44 1 0 -0.908392 10.830184 5.203844 45 1 0 0.195534 9.918138 6.240521 46 1 0 -0.401519 6.452381 3.719470 47 1 0 -2.168089 6.508990 3.625462 48 1 0 -1.191308 7.382887 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215838 4.781374 0.000000 5 N 5.380005 3.414400 5.618627 3.009327 0.000000 6 N 6.192336 4.683678 5.747300 3.118035 1.348478 7 N 7.487625 4.518332 5.757469 4.808681 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519866 9 N 9.329232 12.572981 13.232544 9.015958 10.429897 10 C 7.357264 5.147806 5.797560 4.234681 2.076074 11 C 6.301030 3.302323 5.621481 4.130542 1.343359 12 C 3.965775 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477732 4.997949 5.947312 18 C 2.538716 6.272164 8.767032 4.106248 5.462210 19 C 8.172784 11.462230 12.324359 7.987083 9.424569 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625905 10.863458 6.114794 7.253292 22 C 6.060854 9.842607 11.677591 6.992800 8.189335 23 C 6.749917 10.109859 11.270392 6.778949 8.243027 24 C 6.283563 9.211695 9.961839 5.607209 7.366595 25 C 4.971300 7.901911 9.003833 4.474283 6.315897 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018618 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274129 6.195311 6.191495 4.912752 3.114164 33 H 6.218844 2.663354 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551157 6.055238 6.847546 37 H 4.412084 8.637354 11.384228 6.627980 7.490567 38 H 6.755335 10.698769 12.728219 8.018042 9.043267 39 H 7.106301 9.653191 9.809862 5.776417 7.691011 40 H 4.913042 7.292627 7.985904 3.601582 5.789219 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321897 6.404437 3.345359 2.051927 45 H 3.620770 3.891051 6.706747 2.572892 2.055823 46 H 4.226031 4.804993 5.412770 2.561888 5.209360 47 H 3.540357 4.577471 6.403788 3.900653 5.932791 48 H 4.648127 3.726064 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682911 0.000000 9 N 9.796272 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849835 0.000000 11 C 2.201876 1.317602 5.759333 11.722331 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204469 4.416957 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448894 8.093878 2.300771 7.744608 7.703625 18 C 5.726559 7.611440 1.376269 6.844332 7.031899 19 C 8.870112 11.088814 6.465763 1.159165 9.978334 20 C 6.204460 8.280982 2.455568 5.378260 7.499943 21 C 7.201144 9.237228 3.728506 4.819447 8.454402 22 C 7.945684 10.063148 4.866928 3.500989 9.153890 23 C 7.816409 10.028667 5.071023 2.586543 8.995765 24 C 6.908130 9.155873 4.228954 3.502546 8.103975 25 C 6.045043 8.246371 2.849688 4.821681 7.312689 26 C 3.639750 4.166815 4.413383 11.320061 4.272199 27 C 4.019923 4.535685 5.173060 11.537773 4.481430 28 C 4.987108 4.958795 6.515457 12.863240 5.143186 29 C 5.577324 5.074915 7.181752 13.920877 5.598572 30 C 5.306239 4.737847 6.659901 13.749199 5.426195 31 C 4.388564 4.271639 5.337406 12.510644 4.784024 32 H 2.094071 2.144407 6.871435 10.871479 1.077299 33 H 3.224688 2.146233 6.090827 12.475558 3.139757 34 H 3.477470 5.394074 1.976846 8.150307 4.720841 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335354 8.951980 3.340207 7.704440 8.568937 37 H 7.587685 9.486827 4.073721 5.620266 8.821140 38 H 8.809221 10.877753 5.824967 3.481229 9.984845 39 H 7.095755 9.354232 4.862770 3.484676 8.225638 40 H 5.515374 7.699858 2.492521 5.633741 6.776384 41 H 3.965580 4.901111 4.926608 10.764102 4.542948 42 H 6.489441 5.761340 8.250321 14.929340 6.365881 43 H 6.061421 5.212369 7.413745 14.637427 6.087083 44 H 3.281489 3.902382 3.765424 10.639972 4.106206 45 H 2.609654 4.194217 2.692460 8.935617 3.808059 46 H 5.622646 7.067051 2.926140 9.532356 6.707716 47 H 6.655164 7.842921 3.442545 10.482089 7.720818 48 H 5.889255 6.796279 4.133888 11.228936 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643584 4.773658 3.904013 4.684175 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731221 8.840064 8.887355 8.883168 9.191966 20 C 7.543066 5.242809 5.253157 4.913391 5.438833 21 C 8.522839 6.303605 6.508261 6.130712 6.727515 22 C 9.478045 7.376852 7.568549 7.321244 7.830959 23 C 9.563549 7.551230 7.590092 7.509481 7.869109 24 C 8.703834 6.694732 6.549662 6.559681 6.806530 25 C 7.658369 5.494637 5.295502 5.201497 5.506292 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006165 3.633794 2.525196 3.555856 3.570381 28 C 4.588006 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384748 3.832076 4.405577 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489251 3.020644 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922948 5.584498 5.823648 4.937168 5.689685 37 H 8.692418 6.476393 6.810648 6.305106 7.012928 38 H 10.300690 8.246704 8.533917 8.253619 8.808247 39 H 9.012267 7.143701 6.881406 7.027709 7.141095 40 H 7.121720 4.993695 4.564483 4.567914 4.731874 41 H 4.508344 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522131 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559768 11.432963 7.716138 32 H 7.052052 8.484759 7.715494 10.082928 8.017576 33 H 5.477829 7.192272 7.023137 11.447392 8.015579 34 H 2.482994 4.227698 3.217149 7.095504 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571226 2.155254 38 H 6.851550 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850897 7.107880 6.276027 9.815106 6.929825 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471760 8.679156 8.599748 13.561369 9.809290 44 H 3.046475 4.663573 4.600959 9.540951 5.745949 45 H 2.627852 3.925918 3.451817 7.858093 4.312727 46 H 2.745332 4.785572 4.143135 8.473786 5.016498 47 H 2.699557 4.527752 4.395855 9.378595 5.559727 48 H 3.427598 5.714355 5.376026 10.151400 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006738 7.895927 6.684617 27 C 8.710153 9.624331 9.379915 8.153308 7.059985 28 C 10.087063 11.005985 10.743994 9.499089 8.426181 29 C 10.820694 11.836541 11.702805 10.517665 9.367355 30 C 10.277188 11.386836 11.413551 10.326489 9.094323 31 C 8.920612 10.049476 10.131261 9.093679 7.833736 32 H 8.930946 9.494520 9.221119 8.336583 7.697461 33 H 8.978458 10.029726 10.220531 9.389423 8.261674 34 H 5.155886 6.033396 5.851864 4.713781 3.531427 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717537 7.434481 6.438749 42 H 11.895448 12.902688 12.743286 11.538730 10.407955 43 H 10.986006 12.145938 12.257744 11.220834 9.958787 44 H 6.703885 7.875573 8.210816 7.454214 6.206381 45 H 5.301608 6.350080 6.570070 5.804476 4.638566 46 H 6.367071 7.341711 7.213390 6.059428 4.839718 47 H 6.751956 7.895612 8.041549 7.077697 5.777247 48 H 7.782840 8.869976 8.853385 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156701 5.741492 6.295216 6.289755 33 H 3.372155 4.275025 4.701515 4.417218 3.537033 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153155 10.512181 11.130692 10.464703 38 H 10.034534 10.649920 12.032398 12.830702 12.332756 39 H 8.115950 8.191277 9.489122 10.602120 10.550894 40 H 5.859811 6.114941 7.462990 8.459470 8.282738 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917090 4.151684 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800939 7.010851 4.403123 3.497060 0.000000 36 H 7.760224 9.330521 8.029696 5.263587 5.198599 37 H 9.090238 9.370171 9.046056 5.700976 6.825393 38 H 10.980981 10.308035 10.831905 7.061979 8.935435 39 H 9.390450 8.351581 9.764962 4.975104 8.040535 40 H 7.078906 7.175854 7.736644 2.709722 5.586509 41 H 3.358034 5.072420 4.971989 3.152420 4.414308 42 H 3.376654 6.981785 5.190659 6.903739 5.944637 43 H 2.129093 6.970841 3.771625 6.532973 4.526656 44 H 2.967606 5.151716 2.549494 3.531449 2.453365 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436748 6.379486 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510662 48 H 3.199863 7.605614 5.764092 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181132 8.846360 10.143830 7.368296 5.441947 42 H 10.992158 12.208847 13.901586 11.584595 9.481022 43 H 9.604297 11.088598 13.058000 11.499192 9.193502 44 H 5.524514 6.708714 8.680307 7.995906 5.790338 45 H 4.823546 5.486638 7.197576 6.331396 4.286191 46 H 5.803046 6.808357 8.363361 6.282976 3.964121 47 H 5.430702 6.943151 8.821895 7.489566 5.120607 48 H 6.718803 8.075277 9.859768 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458615317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060209613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1341 258. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000003435 0.000001021 2 9 0.000002059 0.000003034 0.000001362 3 9 -0.000001129 -0.000000830 -0.000000499 4 8 -0.000000566 -0.000000727 -0.000000361 5 7 0.000003032 -0.000000812 0.000000418 6 7 0.000002928 -0.000002191 0.000000236 7 7 0.000004767 -0.000001669 0.000000857 8 7 -0.000000999 0.000000684 -0.000000006 9 7 -0.000003017 -0.000005460 -0.000002328 10 6 0.000003992 -0.000003058 -0.000000332 11 6 0.000004223 -0.000000434 0.000000702 12 6 0.000001948 0.000000334 0.000000562 13 6 0.000000299 0.000000632 0.000000280 14 6 -0.000000609 0.000002109 0.000000484 15 6 -0.000002326 0.000002385 0.000000173 16 6 -0.000000596 0.000001903 0.000000437 17 6 -0.000000440 0.000002177 0.000000536 18 6 -0.000000950 0.000000802 0.000000015 19 6 -0.000002491 -0.000004534 -0.000001789 20 6 -0.000001369 -0.000000554 -0.000000480 21 6 -0.000001029 -0.000000603 -0.000000440 22 6 -0.000001513 -0.000001838 -0.000000867 23 6 -0.000002248 -0.000003084 -0.000001458 24 6 -0.000002536 -0.000003066 -0.000001569 25 6 -0.000002167 -0.000001790 -0.000001028 26 6 0.000000382 0.000000860 0.000000382 27 6 -0.000000377 -0.000000124 -0.000000175 28 6 -0.000000378 0.000000149 -0.000000024 29 6 0.000000541 0.000001307 0.000000510 30 6 0.000001367 0.000002290 0.000000942 31 6 0.000001195 0.000002089 0.000000881 32 1 0.000004181 -0.000004156 -0.000000265 33 1 0.000004421 0.000000725 0.000001234 34 1 -0.000000815 -0.000000748 -0.000000402 35 1 0.000000041 0.000003172 0.000000942 36 1 -0.000000294 0.000002619 0.000000691 37 1 -0.000000398 0.000000326 0.000000014 38 1 -0.000001158 -0.000001912 -0.000000806 39 1 -0.000003128 -0.000004051 -0.000001916 40 1 -0.000002400 -0.000001771 -0.000001077 41 1 -0.000001106 -0.000001052 -0.000000559 42 1 0.000000552 0.000001457 0.000000575 43 1 0.000002031 0.000003236 0.000001425 44 1 0.000002571 0.000001520 0.000001032 45 1 0.000001895 -0.000000048 0.000000431 46 1 -0.000002994 0.000001313 -0.000000294 47 1 -0.000002968 0.000003383 0.000000324 48 1 -0.000002355 0.000002573 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001875 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 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= 2.64D-11 DEPred=-2.68D-12 R=-9.83D+00 Trust test=-9.83D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00212 0.00301 0.00346 0.00654 Eigenvalues --- 0.00868 0.01141 0.01397 0.01689 0.01781 Eigenvalues --- 0.01855 0.01884 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02237 0.02240 Eigenvalues --- 0.02252 0.02259 0.02267 0.02275 0.02283 Eigenvalues --- 0.02299 0.02311 0.02321 0.02329 0.02526 Eigenvalues --- 0.02597 0.02707 0.03738 0.03809 0.04567 Eigenvalues --- 0.04991 0.05066 0.05408 0.05425 0.05597 Eigenvalues --- 0.05708 0.05928 0.06053 0.06517 0.06874 Eigenvalues --- 0.07665 0.08076 0.08203 0.09626 0.12868 Eigenvalues --- 0.15485 0.15600 0.15785 0.15905 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16087 0.16165 0.16577 0.17282 Eigenvalues --- 0.19140 0.19380 0.21076 0.22047 0.22199 Eigenvalues --- 0.22873 0.22930 0.23262 0.23859 0.24169 Eigenvalues --- 0.24555 0.24645 0.24773 0.24978 0.25000 Eigenvalues --- 0.25082 0.25710 0.25810 0.25900 0.26853 Eigenvalues --- 0.29464 0.30163 0.30708 0.31321 0.32445 Eigenvalues --- 0.33414 0.34210 0.34656 0.34957 0.35030 Eigenvalues --- 0.35089 0.35153 0.35344 0.35858 0.35950 Eigenvalues --- 0.35964 0.36003 0.36025 0.36038 0.36172 Eigenvalues --- 0.36442 0.36462 0.36589 0.36858 0.38354 Eigenvalues --- 0.39206 0.40482 0.41273 0.42290 0.42907 Eigenvalues --- 0.43284 0.44007 0.46120 0.46287 0.46947 Eigenvalues --- 0.47237 0.47455 0.47780 0.48181 0.48501 Eigenvalues --- 0.48838 0.49549 0.50187 0.52170 0.52689 Eigenvalues --- 0.53387 0.53684 0.54763 0.55903 0.60497 Eigenvalues --- 0.63853 0.67904 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.64347549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48513556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 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-0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.397648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901379 8.099795 6.702071 2 9 0 -1.709349 11.024768 3.033205 3 9 0 2.316017 9.186764 -0.080021 4 8 0 1.179726 8.318043 4.482402 5 7 0 1.080751 11.283594 4.984201 6 7 0 2.361092 11.070190 5.349685 7 7 0 2.169886 13.016194 4.216802 8 7 0 -0.477957 7.325384 6.511309 9 7 0 3.571167 4.011381 12.033640 10 6 0 2.970112 12.136194 4.868146 11 6 0 0.988212 12.440462 4.307660 12 6 0 0.046293 10.312469 5.238154 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255448 8.315262 4.392888 15 6 0 -1.255358 7.085057 3.484840 16 6 0 -1.424485 7.891933 5.821392 17 6 0 -2.169810 7.374104 8.069771 18 6 0 -0.875857 7.028283 7.794868 19 6 0 2.817537 4.523289 11.316942 20 6 0 0.070055 6.386976 8.713328 21 6 0 -0.203024 6.285297 10.081242 22 6 0 0.691484 5.673532 10.937461 23 6 0 1.888505 5.153265 10.435216 24 6 0 2.174799 5.253306 9.071274 25 6 0 1.270585 5.864777 8.223015 26 6 0 0.188450 9.632092 2.808212 27 6 0 1.219070 9.180629 1.990387 28 6 0 1.312063 9.638365 0.689182 29 6 0 0.412570 10.539336 0.150881 30 6 0 -0.617432 11.000319 0.958864 31 6 0 -0.707414 10.540693 2.257253 32 1 0 4.028851 12.286851 4.998331 33 1 0 0.053871 12.812405 3.921388 34 1 0 1.008401 7.866690 5.325709 35 1 0 -2.084546 8.968657 4.122054 36 1 0 -2.727088 7.229973 8.978957 37 1 0 -1.115824 6.699036 10.485737 38 1 0 0.474472 5.601285 11.993157 39 1 0 3.099738 4.850835 8.684602 40 1 0 1.485532 5.937268 7.167417 41 1 0 1.940637 8.479182 2.377224 42 1 0 0.521413 10.872258 -0.870341 43 1 0 -1.345841 11.710605 0.596905 44 1 0 -0.908360 10.830177 5.203865 45 1 0 0.195573 9.918115 6.240521 46 1 0 -0.401560 6.452382 3.719446 47 1 0 -2.168130 6.509016 3.625458 48 1 0 -1.191352 7.382912 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841176 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650805 4.215838 4.781374 0.000000 5 N 5.380057 3.414386 5.618622 3.009334 0.000000 6 N 6.192398 4.683656 5.747263 3.118031 1.348478 7 N 7.487675 4.518312 5.757480 4.808699 2.185639 8 N 2.551289 5.224842 7.397070 2.801740 4.519851 9 N 9.329233 12.572958 13.232564 9.015959 10.429853 10 C 7.357323 5.147779 5.797529 4.234685 2.076073 11 C 6.301073 3.302312 5.621509 4.130563 1.343359 12 C 3.965823 2.907138 5.890827 2.415278 1.441416 13 C 3.993313 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065320 5.789800 2.436820 3.823410 15 C 3.753619 3.991417 5.466271 2.906031 5.033210 16 C 1.732056 4.203545 7.105956 2.959118 4.298891 17 C 1.712432 6.237497 9.477737 4.997963 5.947352 18 C 2.538716 6.272163 8.767039 4.106255 5.462219 19 C 8.172786 11.462209 12.324378 7.987084 9.424530 20 C 3.975968 7.545806 9.497691 4.781331 6.237368 21 C 4.689596 8.625916 10.863486 6.114823 7.253336 22 C 6.060853 9.842611 11.677620 6.992825 8.189361 23 C 6.749918 10.109841 11.270408 6.778952 8.242995 24 C 6.283566 9.211658 9.961838 5.607185 7.366510 25 C 4.971303 7.901876 9.003828 4.474254 6.315816 26 C 5.201646 2.364701 3.614795 2.347822 2.873776 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605157 29 C 7.736389 3.611922 2.346460 4.927956 4.935723 30 C 6.827437 2.344307 3.601858 4.779091 4.378060 31 C 5.525204 1.356578 4.054270 3.667801 3.344500 32 H 8.274192 6.195281 6.191445 4.912752 3.114164 33 H 6.218875 2.663355 5.854387 4.667074 2.126339 34 H 4.151517 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356684 6.088510 3.347929 4.015138 36 H 2.443598 7.126586 10.551162 6.055254 6.847595 37 H 4.412081 8.637388 11.384268 6.628029 7.490662 38 H 6.755332 10.698784 12.728258 8.018079 9.043322 39 H 7.106305 9.653138 9.809848 5.776371 7.690882 40 H 4.913049 7.292573 7.985880 3.601514 5.789082 41 H 6.503334 4.498079 2.584498 2.244265 3.924342 42 H 8.760336 4.498581 2.585749 5.967349 5.895567 43 H 7.261591 2.556965 4.498578 5.743262 5.031804 44 H 3.697531 2.321898 6.404440 3.345359 2.051926 45 H 3.620832 3.891052 6.706744 2.572892 2.055825 46 H 4.226005 4.804992 5.412764 2.561885 5.209362 47 H 3.540308 4.577474 6.403787 3.900651 5.932791 48 H 4.648099 3.726062 4.680295 3.266280 5.181853 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682900 0.000000 9 N 9.796240 12.006381 7.607507 0.000000 10 C 1.318768 1.356101 6.142723 10.849799 0.000000 11 C 2.201876 1.317602 5.759318 11.722278 2.081982 12 C 2.438211 3.586494 3.289139 9.914992 3.465775 13 C 3.204459 4.416964 2.956863 9.967428 4.226269 14 C 4.645906 5.819165 2.464154 10.010029 5.716708 15 C 5.695405 6.888139 3.133947 10.287118 6.729199 16 C 4.965322 6.461600 1.301106 8.866072 6.183439 17 C 6.448953 8.093918 2.300771 7.744609 7.703681 18 C 5.726584 7.611451 1.376270 6.844334 7.031922 19 C 8.870085 11.088772 6.465766 1.159165 9.978304 20 C 6.204469 8.280976 2.455569 5.378262 7.499950 21 C 7.201216 9.237279 3.728511 4.819447 8.454475 22 C 7.945738 10.063181 4.866932 3.500989 9.153946 23 C 7.816391 10.028634 5.071025 2.586543 8.995746 24 C 6.908043 9.155782 4.228953 3.502547 8.103884 25 C 6.044961 8.246287 2.849686 4.821682 7.312606 26 C 3.639724 4.166818 4.413380 11.320057 4.272178 27 C 4.019892 4.535695 5.173061 11.537781 4.481407 28 C 4.987071 4.958800 6.515459 12.863251 5.143153 29 C 5.577285 5.074909 7.181752 13.920879 5.598533 30 C 5.306203 4.737832 6.659898 13.749192 5.426156 31 C 4.388535 4.271627 5.337402 12.510632 4.783993 32 H 2.094071 2.144406 6.871431 10.871451 1.077299 33 H 3.224688 2.146234 6.090807 12.475497 3.139757 34 H 3.477464 5.394081 1.976846 8.150307 4.720840 35 H 5.068256 5.872966 3.315119 10.915808 6.011615 36 H 7.335424 8.952029 3.340207 7.704443 8.569005 37 H 7.587817 9.486934 4.073729 5.620264 8.821274 38 H 8.809311 10.877821 5.824972 3.481228 9.984940 39 H 7.095608 9.354088 4.862767 3.484678 8.225485 40 H 5.515219 7.699718 2.492515 5.633741 6.776230 41 H 3.965556 4.901131 4.926612 10.764118 4.542934 42 H 6.489400 5.761333 8.250322 14.929345 6.365838 43 H 6.061386 5.212346 7.413741 14.637415 6.087042 44 H 3.281491 3.902379 3.765398 10.639923 4.106206 45 H 2.609663 4.194216 2.692437 8.935567 3.808065 46 H 5.622639 7.067059 2.926170 9.532411 6.707712 47 H 6.655157 7.842923 3.442569 10.482139 7.720812 48 H 5.889239 6.796280 4.133907 11.228981 6.768176 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891773 2.504521 1.499468 2.477727 17 C 7.056526 4.643614 4.773672 3.904012 4.684161 18 C 6.702764 4.262983 4.240914 3.657030 4.327076 19 C 10.731173 8.840026 8.887347 8.883175 9.192005 20 C 7.543050 5.242794 5.253156 4.913395 5.438854 21 C 8.522872 6.303631 6.508283 6.130720 6.727521 22 C 9.478061 7.376863 7.568564 7.321251 7.830974 23 C 9.563509 7.551198 7.590085 7.509487 7.869144 24 C 8.703747 6.694660 6.549632 6.559684 6.806580 25 C 7.658287 5.494565 5.295470 5.201499 5.506339 26 C 3.282516 2.527398 1.516877 2.515965 3.004961 27 C 4.006190 3.633793 2.525196 3.555855 3.570379 28 C 4.588029 4.769668 3.793192 4.696823 4.574575 29 C 4.607001 5.105485 4.333715 5.071825 5.082255 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083169 2.547179 3.132702 3.707915 32 H 3.121875 4.451569 5.122989 6.638064 7.567838 33 H 1.077284 2.825529 3.692186 4.707539 5.891279 34 H 4.685746 2.629667 1.919820 2.489254 3.020655 35 H 4.640013 2.755356 2.157844 1.089808 2.154425 36 H 7.922983 5.584535 5.823663 4.937166 5.689667 37 H 8.692501 6.476460 6.810691 6.305116 7.012920 38 H 10.300734 8.246736 8.533944 8.253628 8.808255 39 H 9.012136 7.143597 6.881358 7.027710 7.141158 40 H 7.121591 4.993580 4.564422 4.567914 4.731941 41 H 4.508374 3.890296 2.720843 3.782159 3.658521 42 H 5.430365 6.152464 5.413039 6.115312 6.038825 43 H 4.444120 5.043215 4.676256 5.093723 5.453811 44 H 2.644463 1.086535 2.182126 2.665136 4.135381 45 H 3.275128 1.087446 2.157118 2.844001 4.210130 46 H 6.175319 4.172207 2.769832 2.157074 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815334 4.236117 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598856 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708830 1.398606 22 C 5.964293 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937248 3.753167 2.447257 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835227 6.192246 5.725322 10.266960 6.739080 27 C 4.829671 7.190754 6.535542 10.546589 7.370391 28 C 6.072751 8.468968 7.879739 11.890321 8.746487 29 C 6.522133 8.910455 8.509881 12.909594 9.522338 30 C 5.827314 8.131686 7.910424 12.690182 9.049160 31 C 4.498134 6.778736 6.559770 11.432953 7.716135 32 H 7.052064 8.484823 7.715524 10.082907 8.017592 33 H 5.477828 7.192285 7.023127 11.447337 8.015553 34 H 2.482998 4.227712 3.217158 7.095504 3.813923 35 H 2.117255 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598120 2.933465 37 H 4.824354 2.720936 2.721537 4.571226 2.155255 38 H 6.851554 5.052531 4.635229 2.666326 3.396784 39 H 6.157503 5.874780 4.619336 2.667609 3.396989 40 H 3.755089 4.029921 2.675849 4.581718 2.143748 41 H 4.850897 7.107888 6.276035 9.815122 6.929836 42 H 7.579456 9.970224 9.581981 13.932389 10.590949 43 H 6.471762 8.679165 8.599750 13.561358 9.809287 44 H 3.046474 4.663595 4.600951 9.540904 5.745926 45 H 2.627864 3.925962 3.451823 7.858046 4.312710 46 H 2.745334 4.785563 4.143149 8.473839 5.016529 47 H 2.699554 4.527726 4.395860 9.378642 5.559748 48 H 3.427597 5.714342 5.376034 10.151442 6.476097 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015688 9.055823 9.006735 7.895903 6.684592 27 C 8.710179 9.624355 9.379922 8.153296 7.059970 28 C 10.087088 11.006009 10.744003 9.499079 8.426169 29 C 10.820715 11.836560 11.702808 10.517650 9.367339 30 C 10.277205 11.386849 11.413546 10.326466 9.094300 31 C 8.920628 10.049487 10.131252 9.093651 7.833709 32 H 8.931036 9.494592 9.221109 8.336493 7.697379 33 H 8.978471 10.029723 10.220483 9.389336 8.261593 34 H 5.155914 6.033418 5.851865 4.713758 3.531399 35 H 6.800917 8.063124 8.378447 7.512698 6.140754 36 H 2.911760 4.236140 5.266603 5.286231 4.291457 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292184 9.094488 8.717551 7.434475 6.438739 42 H 11.895469 12.902708 12.743290 11.538718 10.407941 43 H 10.986020 12.145948 12.257735 11.220808 9.958762 44 H 6.703897 7.875570 8.210775 7.454140 6.206308 45 H 5.301639 6.350091 6.570029 5.804389 4.638478 46 H 6.367086 7.341737 7.213437 6.059494 4.839781 47 H 6.751951 7.895620 8.041590 7.077765 5.777312 48 H 7.782849 8.869994 8.853421 7.735777 6.466151 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156845 5.156666 5.741444 6.295162 6.289706 33 H 3.372190 4.275073 4.701567 4.417265 3.537068 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035573 36 H 7.235235 8.259378 9.530764 9.937015 9.109778 37 H 8.321559 9.153196 10.512221 11.130730 10.464738 38 H 10.034562 10.649954 12.032432 12.830732 12.332779 39 H 8.115909 8.191248 9.489098 10.602090 10.550855 40 H 5.859762 6.114902 7.462957 8.459436 8.282697 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894400 4.192064 5.170401 5.230878 4.258359 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359912 3.613781 4.719055 5.486406 5.324579 47 H 3.996869 4.613469 5.525060 5.914066 5.448596 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917118 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800941 7.010841 4.403123 3.497062 0.000000 36 H 7.760235 9.330601 8.029713 5.263602 5.198595 37 H 9.090274 9.370325 9.046113 5.701021 6.825399 38 H 10.981003 10.308151 10.831926 7.062011 8.935437 39 H 9.390406 8.351418 9.764841 4.975062 8.040529 40 H 7.078859 7.175695 7.736528 2.709651 5.586503 41 H 3.358035 5.072394 4.972037 3.152424 4.414308 42 H 3.376654 6.981726 5.190706 6.903740 5.944638 43 H 2.129093 6.970790 3.771650 6.532972 4.526659 44 H 2.967609 5.151717 2.549484 3.531440 2.453362 45 H 4.131515 4.674181 3.711520 2.388705 3.253969 46 H 4.352682 7.436740 6.379505 2.562877 3.053879 47 H 4.501122 8.583166 6.690111 3.850258 2.510663 48 H 3.199862 7.605594 5.764113 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269021 0.000000 38 H 4.689138 2.450799 0.000000 39 H 6.300702 4.942762 4.289723 0.000000 40 H 4.764340 4.284693 4.941952 2.467357 0.000000 41 H 8.181141 8.846404 10.143870 7.368273 5.441911 42 H 10.992164 12.208884 13.901616 11.584569 9.480991 43 H 9.604306 11.088631 13.058020 11.499151 9.193460 44 H 5.524541 6.708766 8.680324 7.995806 5.790234 45 H 4.823596 5.486719 7.197612 6.331274 4.286055 46 H 5.803033 6.808356 8.363378 6.283058 3.964210 47 H 5.430669 6.943118 8.821888 7.489656 5.120705 48 H 6.718785 8.075273 9.859779 7.988871 5.621893 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375702 6.438425 6.187959 4.650315 4.327088 47 H 4.724575 6.817898 6.074934 4.769782 4.903836 48 H 3.318898 5.105519 4.706290 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458095706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059690048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 -0.000023 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2687 2546. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 -0.000000054 0.000003557 0.000001081 2 9 0.000002025 0.000002965 0.000001415 3 9 -0.000001262 -0.000000781 -0.000000406 4 8 -0.000000374 -0.000000748 -0.000000283 5 7 0.000002696 -0.000000743 0.000001043 6 7 0.000003125 -0.000002630 -0.000000612 7 7 0.000004704 -0.000002021 0.000000475 8 7 -0.000000971 0.000000655 -0.000000105 9 7 -0.000002933 -0.000005543 -0.000002295 10 6 0.000003853 -0.000002429 0.000000535 11 6 0.000004299 -0.000000661 0.000000309 12 6 0.000002110 0.000000618 0.000000640 13 6 0.000000129 0.000000583 0.000000414 14 6 -0.000000418 0.000002319 0.000000448 15 6 -0.000002481 0.000002280 0.000000130 16 6 -0.000000842 0.000001855 0.000000512 17 6 -0.000000501 0.000002192 0.000000541 18 6 -0.000000934 0.000000844 -0.000000001 19 6 -0.000002859 -0.000004253 -0.000002056 20 6 -0.000001416 -0.000000533 -0.000000435 21 6 -0.000001007 -0.000000619 -0.000000269 22 6 -0.000001493 -0.000001815 -0.000000888 23 6 -0.000002034 -0.000003230 -0.000001324 24 6 -0.000002654 -0.000003057 -0.000001569 25 6 -0.000001911 -0.000001936 -0.000001068 26 6 0.000000474 0.000000832 0.000000334 27 6 -0.000000390 -0.000000193 -0.000000069 28 6 -0.000000206 0.000000151 -0.000000354 29 6 0.000000560 0.000001266 0.000000579 30 6 0.000001286 0.000002324 0.000001047 31 6 0.000001164 0.000002168 0.000000692 32 1 0.000004219 -0.000004204 -0.000000240 33 1 0.000004490 0.000000880 0.000001270 34 1 -0.000000841 -0.000000719 -0.000000467 35 1 0.000000045 0.000003138 0.000000923 36 1 -0.000000279 0.000002553 0.000000710 37 1 -0.000000363 0.000000364 0.000000016 38 1 -0.000001163 -0.000001879 -0.000000808 39 1 -0.000003138 -0.000004071 -0.000001931 40 1 -0.000002418 -0.000001817 -0.000001055 41 1 -0.000001140 -0.000001010 -0.000000502 42 1 0.000000583 0.000001453 0.000000545 43 1 0.000002022 0.000003233 0.000001434 44 1 0.000002589 0.000001497 0.000001066 45 1 0.000001871 -0.000000122 0.000000386 46 1 -0.000002952 0.000001321 -0.000000297 47 1 -0.000002902 0.000003442 0.000000328 48 1 -0.000002308 0.000002524 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001880 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 0.000000070 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= -3.18D-11 DEPred=-2.40D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00201 0.00288 0.00346 0.00646 Eigenvalues --- 0.00864 0.01140 0.01396 0.01689 0.01784 Eigenvalues --- 0.01855 0.01877 0.01936 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02239 Eigenvalues --- 0.02252 0.02259 0.02268 0.02277 0.02283 Eigenvalues --- 0.02299 0.02310 0.02321 0.02328 0.02518 Eigenvalues --- 0.02589 0.02691 0.03779 0.03820 0.04564 Eigenvalues --- 0.04992 0.05058 0.05392 0.05423 0.05597 Eigenvalues --- 0.05708 0.05960 0.05997 0.06519 0.06830 Eigenvalues --- 0.07688 0.07896 0.08174 0.09626 0.12862 Eigenvalues --- 0.15381 0.15594 0.15787 0.15904 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16030 0.16084 0.16164 0.16595 0.17296 Eigenvalues --- 0.19119 0.19397 0.20991 0.22047 0.22217 Eigenvalues --- 0.22855 0.22911 0.23203 0.23856 0.24182 Eigenvalues --- 0.24540 0.24640 0.24782 0.24974 0.25002 Eigenvalues --- 0.25075 0.25675 0.25817 0.25827 0.26878 Eigenvalues --- 0.29468 0.30082 0.30713 0.31285 0.32472 Eigenvalues --- 0.33466 0.34282 0.34619 0.34957 0.35032 Eigenvalues --- 0.35086 0.35150 0.35342 0.35856 0.35950 Eigenvalues --- 0.35960 0.36002 0.36026 0.36038 0.36171 Eigenvalues --- 0.36437 0.36462 0.36591 0.36866 0.38353 Eigenvalues --- 0.39238 0.40486 0.41190 0.42293 0.42906 Eigenvalues --- 0.43287 0.43977 0.46121 0.46296 0.46941 Eigenvalues --- 0.47222 0.47450 0.47747 0.48172 0.48423 Eigenvalues --- 0.48837 0.49558 0.50144 0.52066 0.52648 Eigenvalues --- 0.53386 0.53682 0.54740 0.55910 0.60502 Eigenvalues --- 0.63769 0.67918 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.88687817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42655 0.57345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13357 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22530 0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 -0.87094 D7 -2.95285 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0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.918313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099827 6.702084 2 9 0 -1.709362 11.024753 3.033189 3 9 0 2.316035 9.186770 -0.080008 4 8 0 1.179732 8.318063 4.482414 5 7 0 1.080732 11.283609 4.984204 6 7 0 2.361067 11.070219 5.349717 7 7 0 2.169871 13.016205 4.216800 8 7 0 -0.477957 7.325379 6.511307 9 7 0 3.571158 4.011337 12.033618 10 6 0 2.970089 12.136222 4.868176 11 6 0 0.988200 12.440465 4.307641 12 6 0 0.046276 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315259 4.392888 15 6 0 -1.255337 7.085049 3.484847 16 6 0 -1.424482 7.891937 5.821394 17 6 0 -2.169797 7.374134 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817531 4.523255 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202999 6.285333 10.081248 22 6 0 0.691506 5.673557 10.937462 23 6 0 1.888502 5.153242 10.435205 24 6 0 2.174774 5.253247 9.071255 25 6 0 1.270563 5.864730 8.223001 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180636 1.990395 28 6 0 1.312074 9.638366 0.689188 29 6 0 0.412576 10.539326 0.150878 30 6 0 -0.617434 11.000304 0.958853 31 6 0 -0.707419 10.540683 2.257244 32 1 0 4.028824 12.286888 4.998380 33 1 0 0.053864 12.812396 3.921344 34 1 0 1.008403 7.866704 5.325718 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727070 7.230014 8.978973 37 1 0 -1.115777 6.699110 10.485751 38 1 0 0.474513 5.601338 11.993163 39 1 0 3.099693 4.850739 8.684574 40 1 0 1.485492 5.937194 7.167397 41 1 0 1.940650 8.479198 2.377239 42 1 0 0.521420 10.872243 -0.870346 43 1 0 -1.345849 11.710581 0.596887 44 1 0 -0.908379 10.830183 5.203852 45 1 0 0.195550 9.918131 6.240521 46 1 0 -0.401535 6.452383 3.719463 47 1 0 -2.168106 6.509001 3.625463 48 1 0 -1.191326 7.382897 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380025 3.414395 5.618626 3.009329 0.000000 6 N 6.192360 4.683670 5.747288 3.118034 1.348478 7 N 7.487645 4.518325 5.757473 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519860 9 N 9.329232 12.572972 13.232550 9.015957 10.429880 10 C 7.357287 5.147796 5.797550 4.234682 2.076074 11 C 6.301048 3.302319 5.621490 4.130548 1.343359 12 C 3.965794 2.907139 5.890828 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823410 15 C 3.753638 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477733 4.997955 5.947329 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462222 12.324365 7.987083 9.424554 20 C 3.975968 7.545813 9.497684 4.781327 6.237374 21 C 4.689597 8.625913 10.863470 6.114807 7.253315 22 C 6.060854 9.842612 11.677603 6.992812 8.189351 23 C 6.749918 10.109852 11.270397 6.778950 8.243015 24 C 6.283564 9.211679 9.961835 5.607197 7.366558 25 C 4.971302 7.901895 9.003828 4.474268 6.315860 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827430 2.344307 3.601858 4.779091 4.378068 31 C 5.525195 1.356578 4.054270 3.667802 3.344509 32 H 8.274153 6.195300 6.191479 4.912751 3.114164 33 H 6.218858 2.663354 5.854350 4.667056 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126578 10.551158 6.055245 6.847566 37 H 4.412083 8.637373 11.384246 6.628003 7.490614 38 H 6.755333 10.698780 12.728236 8.018059 9.043297 39 H 7.106303 9.653166 9.809852 5.776394 7.690953 40 H 4.913046 7.292601 7.985889 3.601549 5.789155 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261584 2.556965 4.498578 5.743262 5.031814 44 H 3.697504 2.321898 6.404438 3.345359 2.051926 45 H 3.620794 3.891052 6.706746 2.572892 2.055824 46 H 4.226021 4.804993 5.412767 2.561887 5.209360 47 H 3.540338 4.577472 6.403786 3.900652 5.932791 48 H 4.648117 3.726063 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796259 12.006411 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849820 0.000000 11 C 2.201876 1.317602 5.759328 11.722312 2.081982 12 C 2.438211 3.586494 3.289152 9.915018 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133933 10.287091 6.729203 16 C 4.965314 6.461595 1.301107 8.866071 6.183433 17 C 6.448917 8.093896 2.300771 7.744609 7.703648 18 C 5.726569 7.611446 1.376269 6.844333 7.031909 19 C 8.870101 11.088798 6.465764 1.159165 9.978322 20 C 6.204464 8.280981 2.455568 5.378261 7.499946 21 C 7.201178 9.237256 3.728508 4.819447 8.454437 22 C 7.945710 10.063167 4.866930 3.500989 9.153918 23 C 7.816402 10.028655 5.071024 2.586543 8.995757 24 C 6.908091 9.155832 4.228953 3.502546 8.103933 25 C 6.045005 8.246332 2.849687 4.821681 7.312650 26 C 3.639741 4.166816 4.413382 11.320059 4.272192 27 C 4.019913 4.535688 5.173060 11.537775 4.481422 28 C 4.987096 4.958796 6.515458 12.863243 5.143175 29 C 5.577311 5.074913 7.181752 13.920877 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426181 31 C 4.388554 4.271635 5.337405 12.510639 4.784013 32 H 2.094071 2.144406 6.871433 10.871466 1.077299 33 H 3.224688 2.146233 6.090821 12.475536 3.139757 34 H 3.477468 5.394076 1.976846 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915809 6.011621 36 H 7.335382 8.952001 3.340207 7.704442 8.568964 37 H 7.587747 9.486881 4.073725 5.620265 8.821204 38 H 8.809264 10.877790 5.824969 3.481229 9.984891 39 H 7.095687 9.354165 4.862768 3.484676 8.225567 40 H 5.515301 7.699792 2.492518 5.633741 6.776311 41 H 3.965572 4.901118 4.926609 10.764107 4.542943 42 H 6.489427 5.761337 8.250321 14.929341 6.365866 43 H 6.061409 5.212361 7.413743 14.637422 6.087068 44 H 3.281490 3.902382 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692452 8.935598 3.808061 46 H 5.622643 7.067053 2.926151 9.532375 6.707714 47 H 6.655161 7.842921 3.442553 10.482107 7.720816 48 H 5.889249 6.796279 4.133895 11.228952 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056511 4.643597 4.773664 3.904012 4.684169 18 C 6.702765 4.262983 4.240912 3.657029 4.327070 19 C 10.731203 8.840050 8.887352 8.883170 9.191980 20 C 7.543062 5.242804 5.253157 4.913393 5.438840 21 C 8.522859 6.303621 6.508272 6.130716 6.727515 22 C 9.478058 7.376861 7.568557 7.321247 7.830963 23 C 9.563535 7.551219 7.590089 7.509483 7.869122 24 C 8.703796 6.694701 6.549648 6.559681 6.806549 25 C 7.658333 5.494606 5.295487 5.201497 5.506310 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555855 3.570379 28 C 4.588013 4.769669 3.793192 4.696823 4.574575 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692173 4.707534 5.891269 34 H 4.685741 2.629672 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922964 5.584514 5.823654 4.937167 5.689678 37 H 8.692463 6.476428 6.810669 6.305111 7.012923 38 H 10.300717 8.246723 8.533931 8.253624 8.808248 39 H 9.012207 7.143655 6.881383 7.027708 7.141120 40 H 7.121660 4.993643 4.564453 4.567912 4.731901 41 H 4.508353 3.890295 2.720843 3.782159 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038825 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266962 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690186 9.049161 31 C 4.498133 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484784 7.715506 10.082919 8.017582 33 H 5.477830 7.192280 7.023136 11.447373 8.015572 34 H 2.482995 4.227703 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029917 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471761 8.679161 8.599750 13.561365 9.809290 44 H 3.046475 4.663583 4.600957 9.540934 5.745942 45 H 2.627857 3.925936 3.451821 7.858076 4.312722 46 H 2.745333 4.785568 4.143139 8.473805 5.016509 47 H 2.699556 4.527741 4.395856 9.378612 5.559733 48 H 3.427598 5.714350 5.376028 10.151415 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055815 9.006737 7.895915 6.684604 27 C 8.710165 9.624341 9.379917 8.153300 7.059976 28 C 10.087074 11.005996 10.743996 9.499082 8.426173 29 C 10.820704 11.836550 11.702805 10.517656 9.367346 30 C 10.277198 11.386843 11.413549 10.326478 9.094311 31 C 8.920621 10.049483 10.131258 9.093666 7.833723 32 H 8.930987 9.494553 9.221115 8.336541 7.697422 33 H 8.978471 10.029732 10.220515 9.389386 8.261639 34 H 5.155899 6.033407 5.851864 4.713770 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717541 7.434475 6.438741 42 H 11.895458 12.902697 12.743287 11.538722 10.407947 43 H 10.986015 12.145945 12.257741 11.220822 9.958775 44 H 6.703895 7.875577 8.210801 7.454183 6.206350 45 H 5.301626 6.350089 6.570055 5.804439 4.638528 46 H 6.367074 7.341718 7.213406 6.059453 4.839742 47 H 6.751950 7.895612 8.041563 7.077724 5.777273 48 H 7.782842 8.869982 8.853398 7.735746 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295198 6.289738 33 H 3.372166 4.275041 4.701532 4.417232 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321539 9.153174 10.512200 11.130711 10.464722 38 H 10.034548 10.649935 12.032413 12.830717 12.332769 39 H 8.115930 8.191261 9.489107 10.602104 10.550874 40 H 5.859786 6.114920 7.462972 8.459451 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917098 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760230 9.330552 8.029707 5.263593 5.198598 37 H 9.090258 9.370242 9.046091 5.700997 6.825398 38 H 10.980994 10.308089 10.831924 7.061994 8.935437 39 H 9.390429 8.351504 9.764908 4.975084 8.040532 40 H 7.078883 7.175778 7.736590 2.709688 5.586505 41 H 3.358034 5.072411 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190674 6.903739 5.944637 43 H 2.129093 6.970824 3.771632 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388712 3.253966 46 H 4.352683 7.436745 6.379492 2.562867 3.053879 47 H 4.501121 8.583171 6.690103 3.850251 2.510663 48 H 3.199862 7.605607 5.764098 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942763 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846380 10.143847 7.368281 5.441927 42 H 10.992161 12.208865 13.901601 11.584580 9.481005 43 H 9.604302 11.088616 13.058012 11.499172 9.193481 44 H 5.524526 6.708744 8.680320 7.995863 5.790291 45 H 4.823566 5.486679 7.197598 6.331343 4.286130 46 H 5.803040 6.808354 8.363364 6.283009 3.964157 47 H 5.430688 6.943133 8.821888 7.489603 5.120648 48 H 6.718795 8.075274 9.859770 7.988832 5.621856 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458255065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059849369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000009 0.000013 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 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 -0.000000052 0.000003407 0.000000993 2 9 0.000002090 0.000003002 0.000001351 3 9 -0.000001130 -0.000000828 -0.000000508 4 8 -0.000000576 -0.000000721 -0.000000331 5 7 0.000003092 -0.000000690 0.000000531 6 7 0.000002864 -0.000002351 -0.000000138 7 7 0.000004754 -0.000001765 0.000000516 8 7 -0.000001014 0.000000686 -0.000000043 9 7 -0.000003036 -0.000005443 -0.000002351 10 6 0.000003993 -0.000002927 0.000000153 11 6 0.000004102 -0.000000516 0.000000834 12 6 0.000002049 0.000000447 0.000000572 13 6 0.000000268 0.000000603 0.000000217 14 6 -0.000000597 0.000002156 0.000000489 15 6 -0.000002359 0.000002368 0.000000170 16 6 -0.000000644 0.000001947 0.000000416 17 6 -0.000000462 0.000002211 0.000000542 18 6 -0.000000906 0.000000760 0.000000049 19 6 -0.000002340 -0.000004635 -0.000001632 20 6 -0.000001368 -0.000000562 -0.000000441 21 6 -0.000001051 -0.000000579 -0.000000511 22 6 -0.000001643 -0.000001781 -0.000000815 23 6 -0.000002271 -0.000003070 -0.000001504 24 6 -0.000002515 -0.000003052 -0.000001715 25 6 -0.000002207 -0.000001765 -0.000001039 26 6 0.000000408 0.000000866 0.000000301 27 6 -0.000000469 -0.000000098 -0.000000085 28 6 -0.000000292 0.000000091 -0.000000024 29 6 0.000000515 0.000001329 0.000000488 30 6 0.000001297 0.000002317 0.000001010 31 6 0.000001236 0.000002043 0.000000924 32 1 0.000004224 -0.000004155 -0.000000272 33 1 0.000004454 0.000000755 0.000001246 34 1 -0.000000802 -0.000000739 -0.000000412 35 1 0.000000069 0.000003147 0.000000948 36 1 -0.000000289 0.000002602 0.000000699 37 1 -0.000000380 0.000000325 0.000000014 38 1 -0.000001143 -0.000001924 -0.000000769 39 1 -0.000003102 -0.000004067 -0.000001902 40 1 -0.000002401 -0.000001782 -0.000001063 41 1 -0.000001117 -0.000001038 -0.000000565 42 1 0.000000565 0.000001467 0.000000537 43 1 0.000002033 0.000003243 0.000001417 44 1 0.000002572 0.000001508 0.000001037 45 1 0.000001876 -0.000000054 0.000000421 46 1 -0.000002989 0.000001309 -0.000000299 47 1 -0.000002957 0.000003390 0.000000320 48 1 -0.000002348 0.000002564 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000042 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= 7.46D-11 DEPred=-2.92D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00108 0.00210 0.00301 0.00348 0.00655 Eigenvalues --- 0.00866 0.01144 0.01397 0.01689 0.01783 Eigenvalues --- 0.01856 0.01885 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02238 0.02241 Eigenvalues --- 0.02252 0.02260 0.02267 0.02275 0.02283 Eigenvalues --- 0.02299 0.02311 0.02321 0.02333 0.02528 Eigenvalues --- 0.02614 0.02712 0.03759 0.03812 0.04569 Eigenvalues --- 0.04994 0.05084 0.05418 0.05431 0.05598 Eigenvalues --- 0.05708 0.05945 0.06195 0.06519 0.06909 Eigenvalues --- 0.07682 0.08087 0.08178 0.09648 0.12875 Eigenvalues --- 0.15490 0.15640 0.15805 0.15908 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16030 0.16103 0.16169 0.16587 0.17306 Eigenvalues --- 0.19155 0.19381 0.21153 0.22047 0.22202 Eigenvalues --- 0.22865 0.22929 0.23274 0.23867 0.24192 Eigenvalues --- 0.24597 0.24661 0.24848 0.24983 0.25003 Eigenvalues --- 0.25082 0.25718 0.25834 0.25932 0.26888 Eigenvalues --- 0.29478 0.30187 0.30720 0.31346 0.32538 Eigenvalues --- 0.33430 0.34199 0.34657 0.34958 0.35034 Eigenvalues --- 0.35091 0.35160 0.35342 0.35859 0.35950 Eigenvalues --- 0.35981 0.36007 0.36028 0.36042 0.36175 Eigenvalues --- 0.36447 0.36462 0.36598 0.36865 0.38367 Eigenvalues --- 0.39218 0.40523 0.41399 0.42351 0.42907 Eigenvalues --- 0.43292 0.43979 0.46120 0.46275 0.46955 Eigenvalues --- 0.47242 0.47478 0.47818 0.48201 0.48710 Eigenvalues --- 0.48841 0.49620 0.50217 0.52031 0.52718 Eigenvalues --- 0.53390 0.53714 0.54793 0.55919 0.60501 Eigenvalues --- 0.63878 0.67896 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.75849180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60151 0.39849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 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0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.531375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901372 8.099813 6.702078 2 9 0 -1.709357 11.024760 3.033196 3 9 0 2.316026 9.186768 -0.080014 4 8 0 1.179729 8.318054 4.482409 5 7 0 1.080741 11.283602 4.984203 6 7 0 2.361078 11.070205 5.349704 7 7 0 2.169879 13.016198 4.216801 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571163 4.011359 12.033628 10 6 0 2.970100 12.136208 4.868166 11 6 0 0.988207 12.440462 4.307649 12 6 0 0.046283 10.312475 5.238153 13 6 0 0.063993 9.133617 4.235429 14 6 0 -1.255445 8.315260 4.392888 15 6 0 -1.255346 7.085052 3.484844 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169803 7.374121 8.069777 18 6 0 -0.875855 7.028288 7.794869 19 6 0 2.817534 4.523272 11.316933 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203010 6.285318 10.081245 22 6 0 0.691497 5.673547 10.937462 23 6 0 1.888503 5.153253 10.435210 24 6 0 2.174785 5.253273 9.071263 25 6 0 1.270573 5.864750 8.223006 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219075 9.180634 1.990392 28 6 0 1.312068 9.638366 0.689185 29 6 0 0.412572 10.539331 0.150879 30 6 0 -0.617434 11.000311 0.958858 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028837 12.286870 4.998363 33 1 0 0.053869 12.812399 3.921361 34 1 0 1.008402 7.866698 5.325713 35 1 0 -2.084546 8.968650 4.122048 36 1 0 -2.727078 7.229995 8.978965 37 1 0 -1.115797 6.699079 10.485745 38 1 0 0.474496 5.601317 11.993161 39 1 0 3.099712 4.850781 8.684587 40 1 0 1.485509 5.937225 7.167405 41 1 0 1.940644 8.479192 2.377232 42 1 0 0.521416 10.872251 -0.870343 43 1 0 -1.345846 11.710592 0.596895 44 1 0 -0.908371 10.830180 5.203857 45 1 0 0.195559 9.918123 6.240521 46 1 0 -0.401546 6.452382 3.719456 47 1 0 -2.168116 6.509007 3.625460 48 1 0 -1.191336 7.382903 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650801 4.215838 4.781374 0.000000 5 N 5.380039 3.414392 5.618624 3.009330 0.000000 6 N 6.192376 4.683665 5.747278 3.118031 1.348478 7 N 7.487659 4.518321 5.757475 4.808690 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519856 9 N 9.329233 12.572965 13.232557 9.015957 10.429866 10 C 7.357303 5.147791 5.797543 4.234683 2.076074 11 C 6.301059 3.302316 5.621496 4.130553 1.343359 12 C 3.965807 2.907139 5.890827 2.415277 1.441415 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753630 3.991417 5.466271 2.906032 5.033209 16 C 1.732056 4.203544 7.105956 2.959119 4.298888 17 C 1.712432 6.237493 9.477735 4.997959 5.947339 18 C 2.538716 6.272164 8.767036 4.106253 5.462216 19 C 8.172785 11.462216 12.324371 7.987083 9.424541 20 C 3.975968 7.545809 9.497687 4.781329 6.237370 21 C 4.689597 8.625913 10.863477 6.114814 7.253322 22 C 6.060853 9.842610 11.677611 6.992817 8.189353 23 C 6.749918 10.109846 11.270402 6.778950 8.243005 24 C 6.283565 9.211670 9.961837 5.607191 7.366536 25 C 4.971302 7.901886 9.003829 4.474262 6.315840 26 C 5.201641 2.364701 3.614795 2.347822 2.873778 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605160 29 C 7.736387 3.611922 2.346460 4.927956 4.935728 30 C 6.827433 2.344307 3.601858 4.779091 4.378065 31 C 5.525199 1.356578 4.054270 3.667802 3.344506 32 H 8.274170 6.195294 6.191467 4.912751 3.114164 33 H 6.218867 2.663355 5.854363 4.667063 2.126339 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126581 10.551160 6.055249 6.847579 37 H 4.412082 8.637378 11.384256 6.628014 7.490633 38 H 6.755332 10.698780 12.728246 8.018067 9.043305 39 H 7.106304 9.653154 9.809851 5.776384 7.690921 40 H 4.913048 7.292589 7.985886 3.601535 5.789124 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261587 2.556965 4.498578 5.743262 5.031810 44 H 3.697516 2.321898 6.404439 3.345359 2.051926 45 H 3.620810 3.891052 6.706745 2.572891 2.055824 46 H 4.226014 4.804993 5.412766 2.561886 5.209361 47 H 3.540325 4.577473 6.403786 3.900651 5.932791 48 H 4.648110 3.726064 4.680294 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682903 0.000000 9 N 9.796247 12.006394 7.607506 0.000000 10 C 1.318768 1.356101 6.142725 10.849806 0.000000 11 C 2.201876 1.317602 5.759323 11.722295 2.081982 12 C 2.438211 3.586494 3.289146 9.915005 3.465775 13 C 3.204463 4.416960 2.956865 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716709 15 C 5.695408 6.888136 3.133939 10.287103 6.729202 16 C 4.965317 6.461597 1.301107 8.866072 6.183435 17 C 6.448932 8.093905 2.300771 7.744609 7.703661 18 C 5.726575 7.611447 1.376269 6.844334 7.031913 19 C 8.870091 11.088784 6.465765 1.159165 9.978310 20 C 6.204464 8.280977 2.455568 5.378261 7.499946 21 C 7.201192 9.237264 3.728509 4.819447 8.454450 22 C 7.945719 10.063171 4.866931 3.500990 9.153926 23 C 7.816394 10.028643 5.071025 2.586543 8.995749 24 C 6.908068 9.155808 4.228953 3.502546 8.103909 25 C 6.044984 8.246311 2.849687 4.821681 7.312629 26 C 3.639734 4.166816 4.413381 11.320058 4.272187 27 C 4.019905 4.535690 5.173061 11.537778 4.481417 28 C 4.987086 4.958797 6.515459 12.863246 5.143167 29 C 5.577300 5.074910 7.181752 13.920878 5.598550 30 C 5.306218 4.737838 6.659899 13.749194 5.426173 31 C 4.388547 4.271632 5.337403 12.510636 4.784007 32 H 2.094071 2.144406 6.871431 10.871454 1.077299 33 H 3.224688 2.146233 6.090815 12.475518 3.139757 34 H 3.477465 5.394077 1.976846 8.150307 4.720840 35 H 5.068259 5.872968 3.315120 10.915808 6.011619 36 H 7.335400 8.952014 3.340207 7.704442 8.568981 37 H 7.587774 9.486902 4.073727 5.620265 8.821231 38 H 8.809282 10.877801 5.824970 3.481229 9.984908 39 H 7.095651 9.354129 4.862768 3.484677 8.225528 40 H 5.515265 7.699759 2.492517 5.633741 6.776275 41 H 3.965565 4.901121 4.926610 10.764112 4.542940 42 H 6.489417 5.761335 8.250321 14.929343 6.365857 43 H 6.061400 5.212355 7.413742 14.637419 6.087059 44 H 3.281490 3.902381 3.765408 10.639940 4.106206 45 H 2.609659 4.194217 2.692445 8.935583 3.808062 46 H 5.622640 7.067054 2.926158 9.532390 6.707713 47 H 6.655159 7.842922 3.442560 10.482121 7.720814 48 H 5.889245 6.796279 4.133900 11.228964 6.768181 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477726 17 C 7.056518 4.643605 4.773668 3.904012 4.684166 18 C 6.702765 4.262983 4.240913 3.657030 4.327072 19 C 10.731189 8.840038 8.887349 8.883172 9.191991 20 C 7.543056 5.242800 5.253156 4.913393 5.438846 21 C 8.522864 6.303625 6.508276 6.130717 6.727517 22 C 9.478058 7.376861 7.568559 7.321248 7.830968 23 C 9.563522 7.551209 7.590087 7.509485 7.869131 24 C 8.703773 6.694683 6.549641 6.559683 6.806562 25 C 7.658312 5.494588 5.295479 5.201498 5.506322 26 C 3.282508 2.527399 1.516877 2.515965 3.004962 27 C 4.006178 3.633793 2.525196 3.555855 3.570379 28 C 4.588018 4.769669 3.793192 4.696823 4.574575 29 C 4.606993 5.105485 4.333715 5.071825 5.082255 30 C 3.983280 4.384746 3.832076 4.405578 4.702849 31 C 3.269316 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122993 6.638066 7.567842 33 H 1.077284 2.825530 3.692178 4.707536 5.891273 34 H 4.685742 2.629670 1.919821 2.489252 3.020650 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922973 5.584523 5.823658 4.937166 5.689673 37 H 8.692478 6.476441 6.810678 6.305113 7.012921 38 H 10.300723 8.246727 8.533936 8.253626 8.808251 39 H 9.012175 7.143629 6.881372 7.027709 7.141136 40 H 7.121630 4.993616 4.564440 4.567913 4.731918 41 H 4.508360 3.890295 2.720843 3.782159 3.658521 42 H 5.430357 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210128 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447257 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192243 5.725321 10.266961 6.739079 27 C 4.829670 7.190752 6.535540 10.546586 7.370389 28 C 6.072751 8.468966 7.879737 11.890318 8.746484 29 C 6.522132 8.910453 8.509880 12.909592 9.522336 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559769 11.432956 7.716136 32 H 7.052060 8.484800 7.715512 10.082909 8.017584 33 H 5.477830 7.192284 7.023133 11.447356 8.015564 34 H 2.482996 4.227707 3.217155 7.095504 3.813921 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396784 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143748 41 H 4.850897 7.107885 6.276032 9.815116 6.929831 42 H 7.579455 9.970222 9.581979 13.932387 10.590947 43 H 6.471762 8.679162 8.599749 13.561361 9.809288 44 H 3.046475 4.663589 4.600955 9.540920 5.745935 45 H 2.627860 3.925947 3.451821 7.858062 4.312716 46 H 2.745333 4.785565 4.143142 8.473819 5.016516 47 H 2.699555 4.527734 4.395858 9.378625 5.559739 48 H 3.427597 5.714347 5.376030 10.151426 6.476089 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404561 1.382404 0.000000 26 C 8.015682 9.055818 9.006736 7.895910 6.684599 27 C 8.710171 9.624347 9.379919 8.153299 7.059973 28 C 10.087080 11.006002 10.743999 9.499081 8.426172 29 C 10.820708 11.836554 11.702806 10.517654 9.367343 30 C 10.277200 11.386845 11.413547 10.326473 9.094306 31 C 8.920624 10.049484 10.131255 9.093660 7.833717 32 H 8.931005 9.494565 9.221108 8.336517 7.697401 33 H 8.978471 10.029728 10.220500 9.389364 8.261619 34 H 5.155905 6.033412 5.851864 4.713765 3.531407 35 H 6.800917 8.063124 8.378448 7.512699 6.140755 36 H 2.911762 4.236141 5.266603 5.286228 4.291455 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292174 9.094478 8.717545 7.434475 6.438741 42 H 11.895462 12.902701 12.743288 11.538720 10.407945 43 H 10.986016 12.145945 12.257738 11.220816 9.958769 44 H 6.703895 7.875573 8.210789 7.454164 6.206332 45 H 5.301630 6.350089 6.570043 5.804417 4.638506 46 H 6.367078 7.341725 7.213419 6.059470 4.839758 47 H 6.751951 7.895616 8.041575 7.077741 5.777290 48 H 7.782845 8.869987 8.853407 7.735759 6.466134 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156857 5.156681 5.741465 6.295185 6.289727 33 H 3.372175 4.275052 4.701544 4.417244 3.537052 34 H 3.182256 3.590986 4.972768 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947002 4.035571 36 H 7.235232 8.259375 9.530762 9.937012 9.109775 37 H 8.321547 9.153183 10.512208 11.130719 10.464728 38 H 10.034553 10.649943 12.032421 12.830723 12.332773 39 H 8.115921 8.191256 9.489104 10.602098 10.550866 40 H 5.859776 6.114913 7.462966 8.459445 8.282709 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613783 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525059 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744125 0.000000 33 H 2.917106 4.151683 0.000000 34 H 4.416983 5.363591 5.229082 0.000000 35 H 2.800940 7.010846 4.403124 3.497061 0.000000 36 H 7.760232 9.330572 8.029711 5.263597 5.198597 37 H 9.090264 9.370274 9.046100 5.701007 6.825398 38 H 10.980997 10.308111 10.831924 7.062001 8.935437 39 H 9.390419 8.351464 9.764878 4.975074 8.040531 40 H 7.078873 7.175741 7.736563 2.709672 5.586504 41 H 3.358034 5.072405 4.972016 3.152422 4.414307 42 H 3.376654 6.981752 5.190685 6.903740 5.944637 43 H 2.129093 6.970812 3.771638 6.532972 4.526657 44 H 2.967608 5.151717 2.549489 3.531444 2.453364 45 H 4.131516 4.674178 3.711524 2.388709 3.253967 46 H 4.352683 7.436743 6.379497 2.562870 3.053879 47 H 4.501121 8.583169 6.690107 3.850254 2.510663 48 H 3.199863 7.605602 5.764104 3.660768 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289724 0.000000 40 H 4.764336 4.284693 4.941953 2.467358 0.000000 41 H 8.181137 8.846390 10.143857 7.368278 5.441921 42 H 10.992162 12.208873 13.901607 11.584576 9.481000 43 H 9.604304 11.088622 13.058015 11.499163 9.193472 44 H 5.524534 6.708752 8.680321 7.995838 5.790267 45 H 4.823579 5.486695 7.197602 6.331313 4.286098 46 H 5.803036 6.808354 8.363370 6.283029 3.964179 47 H 5.430680 6.943127 8.821888 7.489626 5.120672 48 H 6.718791 8.075273 9.859773 7.988849 5.621871 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118773 1.767818 0.000000 46 H 3.375703 6.438428 6.187961 4.650316 4.327085 47 H 4.724575 6.817898 6.074933 4.769784 4.903833 48 H 3.318896 5.105520 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458465973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060060285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000048 0.000003455 0.000001015 2 9 0.000002069 0.000003000 0.000001363 3 9 -0.000001143 -0.000000824 -0.000000479 4 8 -0.000000533 -0.000000758 -0.000000344 5 7 0.000002844 -0.000000789 0.000000529 6 7 0.000002967 -0.000002294 0.000000115 7 7 0.000004735 -0.000001774 0.000000723 8 7 -0.000000996 0.000000656 -0.000000043 9 7 -0.000002934 -0.000005540 -0.000002259 10 6 0.000004004 -0.000002847 -0.000000155 11 6 0.000004267 -0.000000495 0.000000655 12 6 0.000001997 0.000000394 0.000000574 13 6 0.000000240 0.000000675 0.000000318 14 6 -0.000000558 0.000002157 0.000000463 15 6 -0.000002365 0.000002331 0.000000144 16 6 -0.000000677 0.000001944 0.000000422 17 6 -0.000000420 0.000002215 0.000000546 18 6 -0.000000973 0.000000795 0.000000037 19 6 -0.000002822 -0.000004284 -0.000002092 20 6 -0.000001379 -0.000000540 -0.000000515 21 6 -0.000000977 -0.000000621 -0.000000321 22 6 -0.000001320 -0.000001903 -0.000000894 23 6 -0.000002186 -0.000003144 -0.000001363 24 6 -0.000002591 -0.000003105 -0.000001409 25 6 -0.000002062 -0.000001864 -0.000001011 26 6 0.000000326 0.000000888 0.000000371 27 6 -0.000000409 -0.000000122 -0.000000118 28 6 -0.000000338 0.000000187 -0.000000170 29 6 0.000000508 0.000001302 0.000000561 30 6 0.000001345 0.000002271 0.000001015 31 6 0.000001256 0.000002073 0.000000793 32 1 0.000004188 -0.000004173 -0.000000246 33 1 0.000004467 0.000000746 0.000001243 34 1 -0.000000810 -0.000000740 -0.000000413 35 1 0.000000059 0.000003148 0.000000948 36 1 -0.000000295 0.000002600 0.000000703 37 1 -0.000000402 0.000000370 0.000000013 38 1 -0.000001152 -0.000001875 -0.000000863 39 1 -0.000003179 -0.000004062 -0.000001923 40 1 -0.000002423 -0.000001798 -0.000001090 41 1 -0.000001087 -0.000001061 -0.000000534 42 1 0.000000562 0.000001451 0.000000574 43 1 0.000002035 0.000003227 0.000001422 44 1 0.000002616 0.000001499 0.000001050 45 1 0.000001878 -0.000000047 0.000000403 46 1 -0.000002988 0.000001314 -0.000000297 47 1 -0.000002953 0.000003402 0.000000324 48 1 -0.000002343 0.000002562 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005540 RMS 0.000001876 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 0.000000036 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -1.86D-11 DEPred=-9.53D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00200 0.00281 0.00345 0.00649 Eigenvalues --- 0.00864 0.01142 0.01397 0.01689 0.01783 Eigenvalues --- 0.01856 0.01874 0.01937 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02239 Eigenvalues --- 0.02252 0.02259 0.02268 0.02278 0.02284 Eigenvalues --- 0.02300 0.02310 0.02321 0.02329 0.02518 Eigenvalues --- 0.02589 0.02697 0.03760 0.03811 0.04563 Eigenvalues --- 0.04986 0.05059 0.05379 0.05431 0.05595 Eigenvalues --- 0.05708 0.05957 0.06004 0.06522 0.06806 Eigenvalues --- 0.07696 0.07823 0.08172 0.09624 0.12864 Eigenvalues --- 0.15292 0.15602 0.15775 0.15905 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16031 0.16086 0.16165 0.16594 0.17309 Eigenvalues --- 0.19124 0.19384 0.21060 0.22047 0.22231 Eigenvalues --- 0.22851 0.22902 0.23217 0.23856 0.24184 Eigenvalues --- 0.24569 0.24664 0.24823 0.24973 0.25004 Eigenvalues --- 0.25078 0.25669 0.25789 0.25860 0.26914 Eigenvalues --- 0.29480 0.30085 0.30724 0.31259 0.32546 Eigenvalues --- 0.33467 0.34273 0.34602 0.34958 0.35031 Eigenvalues --- 0.35086 0.35158 0.35339 0.35856 0.35950 Eigenvalues --- 0.35962 0.36004 0.36027 0.36040 0.36169 Eigenvalues --- 0.36442 0.36461 0.36599 0.36846 0.38377 Eigenvalues --- 0.39247 0.40512 0.41194 0.42325 0.42904 Eigenvalues --- 0.43269 0.43999 0.46118 0.46288 0.46960 Eigenvalues --- 0.47226 0.47462 0.47746 0.48188 0.48448 Eigenvalues --- 0.48840 0.49578 0.50167 0.51899 0.52629 Eigenvalues --- 0.53401 0.53691 0.54752 0.55927 0.60515 Eigenvalues --- 0.63754 0.67889 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.48165162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94868999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 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-3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.609667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099848 6.702090 2 9 0 -1.709372 11.024741 3.033177 3 9 0 2.316053 9.186779 -0.079997 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080716 11.283620 4.984208 6 7 0 2.361048 11.070242 5.349738 7 7 0 2.169853 13.016216 4.216802 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571150 4.011303 12.033604 10 6 0 2.970069 12.136244 4.868196 11 6 0 0.988185 12.440469 4.307632 12 6 0 0.046263 10.312487 5.238150 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255320 7.085041 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875846 7.028298 7.794872 19 6 0 2.817525 4.523229 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202973 6.285372 10.081253 22 6 0 0.691529 5.673588 10.937465 23 6 0 1.888499 5.153225 10.435197 24 6 0 2.174749 5.253191 9.071239 25 6 0 1.270541 5.864682 8.222988 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219088 9.180643 1.990402 28 6 0 1.312085 9.638369 0.689193 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028801 12.286919 4.998413 33 1 0 0.053852 12.812391 3.921320 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084545 8.968635 4.122039 36 1 0 -2.727057 7.230040 8.978982 37 1 0 -1.115731 6.699189 10.485764 38 1 0 0.474554 5.601401 11.993172 39 1 0 3.099648 4.850645 8.684551 40 1 0 1.485451 5.937116 7.167378 41 1 0 1.940663 8.479212 2.377251 42 1 0 0.521428 10.872236 -0.870347 43 1 0 -1.345854 11.710564 0.596875 44 1 0 -0.908394 10.830184 5.203844 45 1 0 0.195533 9.918140 6.240521 46 1 0 -0.401516 6.452381 3.719474 47 1 0 -2.168087 6.508989 3.625462 48 1 0 -1.191304 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414400 5.618627 3.009326 0.000000 6 N 6.192333 4.683679 5.747302 3.118036 1.348478 7 N 7.487622 4.518332 5.757468 4.808680 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329231 12.572983 13.232541 9.015957 10.429901 10 C 7.357261 5.147806 5.797560 4.234681 2.076074 11 C 6.301027 3.302323 5.621479 4.130541 1.343359 12 C 3.965772 2.907141 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753651 3.991417 5.466273 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947311 18 C 2.538716 6.272165 8.767031 4.106247 5.462210 19 C 8.172784 11.462232 12.324356 7.987082 9.424572 20 C 3.975968 7.545816 9.497679 4.781324 6.237377 21 C 4.689598 8.625905 10.863456 6.114791 7.253290 22 C 6.060854 9.842608 11.677588 6.992798 8.189334 23 C 6.749917 10.109860 11.270389 6.778949 8.243030 24 C 6.283562 9.211698 9.961838 5.607210 7.366601 25 C 4.971300 7.901913 9.003832 4.474284 6.315903 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274126 6.195311 6.191496 4.912752 3.114164 33 H 6.218842 2.663353 5.854328 4.667046 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847545 37 H 4.412084 8.637353 11.384224 6.627976 7.490561 38 H 6.755335 10.698769 12.728216 8.018040 9.043264 39 H 7.106301 9.653194 9.809861 5.776419 7.691020 40 H 4.913042 7.292630 7.985904 3.601586 5.789228 41 H 6.503329 4.498079 2.584500 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697482 2.321898 6.404437 3.345359 2.051927 45 H 3.620766 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804994 5.412771 2.561888 5.209361 47 H 3.540361 4.577470 6.403787 3.900653 5.932791 48 H 4.648130 3.726065 4.680293 3.266277 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796276 12.006435 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849840 0.000000 11 C 2.201876 1.317602 5.759334 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416957 2.956869 9.967438 4.226274 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093877 2.300771 7.744608 7.703624 18 C 5.726559 7.611441 1.376269 6.844332 7.031899 19 C 8.870115 11.088819 6.465763 1.159165 9.978338 20 C 6.204460 8.280983 2.455568 5.378260 7.499944 21 C 7.201140 9.237226 3.728506 4.819447 8.454399 22 C 7.945682 10.063148 4.866928 3.500989 9.153889 23 C 7.816411 10.028670 5.071023 2.586543 8.995768 24 C 6.908137 9.155880 4.228954 3.502546 8.103982 25 C 6.045050 8.246377 2.849689 4.821681 7.312696 26 C 3.639751 4.166815 4.413383 11.320061 4.272199 27 C 4.019925 4.535684 5.173059 11.537772 4.481430 28 C 4.987110 4.958794 6.515457 12.863239 5.143186 29 C 5.577326 5.074915 7.181751 13.920876 5.598572 30 C 5.306241 4.737847 6.659901 13.749200 5.426195 31 C 4.388566 4.271639 5.337406 12.510645 4.784024 32 H 2.094071 2.144407 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090829 12.475563 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872971 3.315121 10.915809 6.011624 36 H 7.335351 8.951979 3.340207 7.704439 8.568935 37 H 7.587678 9.486821 4.073720 5.620266 8.821134 38 H 8.809217 10.877751 5.824966 3.481228 9.984841 39 H 7.095766 9.354242 4.862770 3.484676 8.225649 40 H 5.515385 7.699868 2.492521 5.633741 6.776395 41 H 3.965582 4.901110 4.926607 10.764100 4.542947 42 H 6.489443 5.761340 8.250320 14.929339 6.365881 43 H 6.061422 5.212369 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765425 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622648 7.067051 2.926137 9.532350 6.707716 47 H 6.655164 7.842920 3.442544 10.482085 7.720818 48 H 5.889255 6.796277 4.133887 11.228931 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702764 4.262981 4.240910 3.657028 4.327067 19 C 10.731225 8.840066 8.887355 8.883167 9.191962 20 C 7.543068 5.242810 5.253157 4.913391 5.438831 21 C 8.522838 6.303604 6.508260 6.130712 6.727514 22 C 9.478046 7.376852 7.568547 7.321243 7.830957 23 C 9.563552 7.551233 7.590092 7.509480 7.869106 24 C 8.703841 6.694737 6.549664 6.559680 6.806525 25 C 7.658375 5.494642 5.295503 5.201496 5.506288 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269314 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825530 3.692166 4.707531 5.891262 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584497 5.823647 4.937168 5.689686 37 H 8.692414 6.476388 6.810645 6.305105 7.012928 38 H 10.300689 8.246702 8.533915 8.253619 8.808246 39 H 9.012276 7.143707 6.881408 7.027709 7.141090 40 H 7.121729 4.993702 4.564486 4.567914 4.731868 41 H 4.508341 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043218 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559768 11.432964 7.716138 32 H 7.052052 8.484757 7.715494 10.082932 8.017576 33 H 5.477829 7.192272 7.023138 11.447397 8.015582 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590943 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663571 4.600959 9.540953 5.745951 45 H 2.627852 3.925916 3.451817 7.858096 4.312729 46 H 2.745331 4.785571 4.143132 8.473780 5.016495 47 H 2.699557 4.527754 4.395855 9.378593 5.559725 48 H 3.427598 5.714356 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710151 9.624328 9.379913 8.153308 7.059985 28 C 10.087061 11.005983 10.743992 9.499088 8.426180 29 C 10.820692 11.836539 11.702804 10.517665 9.367355 30 C 10.277187 11.386835 11.413551 10.326490 9.094324 31 C 8.920611 10.049476 10.131261 9.093681 7.833738 32 H 8.930943 9.494518 9.221123 8.336591 7.697468 33 H 8.978458 10.029727 10.220535 9.389429 8.261679 34 H 5.155884 6.033395 5.851863 4.713782 3.531429 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236145 5.266600 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292151 9.094456 8.717534 7.434479 6.438748 42 H 11.895446 12.902686 12.743284 11.538729 10.407955 43 H 10.986005 12.145938 12.257745 11.220836 9.958788 44 H 6.703884 7.875573 8.210818 7.454219 6.206385 45 H 5.301606 6.350080 6.570072 5.804482 4.638571 46 H 6.367068 7.341707 7.213384 6.059421 4.839712 47 H 6.751956 7.895611 8.041546 7.077693 5.777243 48 H 7.782839 8.869974 8.853381 7.735722 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295217 6.289755 33 H 3.372152 4.275022 4.701512 4.417214 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321516 9.153151 10.512178 11.130690 10.464701 38 H 10.034532 10.649917 12.032395 12.830700 12.332755 39 H 8.115952 8.191277 9.489122 10.602120 10.550896 40 H 5.859813 6.114942 7.462990 8.459471 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258357 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486413 5.324584 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330518 8.029697 5.263586 5.198599 37 H 9.090236 9.370163 9.046054 5.700973 6.825393 38 H 10.980980 10.308030 10.831905 7.061976 8.935435 39 H 9.390452 8.351593 9.764970 4.975106 8.040536 40 H 7.078909 7.175865 7.736652 2.709726 5.586509 41 H 3.358034 5.072420 4.971986 3.152420 4.414308 42 H 3.376654 6.981786 5.190656 6.903739 5.944637 43 H 2.129093 6.970842 3.771623 6.532973 4.526656 44 H 2.967607 5.151716 2.549496 3.531450 2.453365 45 H 4.131517 4.674173 3.711530 2.388716 3.253964 46 H 4.352686 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583174 6.690098 3.850248 2.510662 48 H 3.199863 7.605613 5.764090 3.660759 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846356 10.143826 7.368295 5.441948 42 H 10.992158 12.208844 13.901584 11.584595 9.481023 43 H 9.604298 11.088596 13.057999 11.499194 9.193504 44 H 5.524513 6.708710 8.680306 7.995912 5.790345 45 H 4.823544 5.486633 7.197575 6.331403 4.286200 46 H 5.803044 6.808355 8.363358 6.282969 3.964113 47 H 5.430704 6.943153 8.821895 7.489560 5.120601 48 H 6.718804 8.075277 9.859766 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438432 6.187963 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318895 5.105520 4.706293 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458824854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060419133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2687 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2687 2546. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000231 0.000003368 0.000000977 2 9 0.000002066 0.000003031 0.000001369 3 9 -0.000001146 -0.000000813 -0.000000497 4 8 -0.000000597 -0.000000660 -0.000000373 5 7 0.000003623 -0.000000812 0.000000441 6 7 0.000002662 -0.000002118 -0.000000187 7 7 0.000004996 -0.000001588 0.000000303 8 7 -0.000001155 0.000000660 0.000000080 9 7 -0.000002990 -0.000005457 -0.000002329 10 6 0.000003945 -0.000003310 0.000000353 11 6 0.000003764 -0.000000486 0.000001115 12 6 0.000002006 0.000000461 0.000000559 13 6 0.000000344 0.000000492 0.000000213 14 6 -0.000000679 0.000002090 0.000000450 15 6 -0.000002293 0.000002404 0.000000183 16 6 -0.000000299 0.000001878 0.000000604 17 6 -0.000000462 0.000002214 0.000000602 18 6 -0.000000763 0.000000807 -0.000000286 19 6 -0.000002575 -0.000004499 -0.000001800 20 6 -0.000001335 -0.000000603 -0.000000402 21 6 -0.000001089 -0.000000569 -0.000000555 22 6 -0.000001529 -0.000001855 -0.000000847 23 6 -0.000002118 -0.000003148 -0.000001481 24 6 -0.000002495 -0.000003066 -0.000001535 25 6 -0.000002269 -0.000001714 -0.000001043 26 6 0.000000557 0.000000752 0.000000331 27 6 -0.000000398 -0.000000078 -0.000000232 28 6 -0.000000308 0.000000007 0.000000204 29 6 0.000000597 0.000001297 0.000000419 30 6 0.000001312 0.000002378 0.000000820 31 6 0.000001091 0.000002099 0.000001109 32 1 0.000004238 -0.000004105 -0.000000308 33 1 0.000004348 0.000000756 0.000001185 34 1 -0.000000836 -0.000000752 -0.000000390 35 1 0.000000038 0.000003201 0.000000924 36 1 -0.000000327 0.000002652 0.000000708 37 1 -0.000000385 0.000000286 0.000000012 38 1 -0.000001171 -0.000001925 -0.000000776 39 1 -0.000003142 -0.000004027 -0.000001910 40 1 -0.000002398 -0.000001763 -0.000001029 41 1 -0.000001165 -0.000001006 -0.000000608 42 1 0.000000538 0.000001483 0.000000533 43 1 0.000002015 0.000003258 0.000001415 44 1 0.000002506 0.000001530 0.000001015 45 1 0.000001873 -0.000000032 0.000000406 46 1 -0.000003006 0.000001320 -0.000000290 47 1 -0.000002983 0.000003370 0.000000324 48 1 -0.000002376 0.000002591 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001878 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 0.000000076 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -2.18D-11 DEPred=-1.61D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00089 0.00214 0.00322 0.00364 0.00653 Eigenvalues --- 0.00872 0.01149 0.01406 0.01689 0.01783 Eigenvalues --- 0.01857 0.01887 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02260 0.02267 0.02276 0.02283 Eigenvalues --- 0.02299 0.02312 0.02321 0.02338 0.02529 Eigenvalues --- 0.02617 0.02727 0.03760 0.03810 0.04578 Eigenvalues --- 0.04990 0.05123 0.05433 0.05436 0.05599 Eigenvalues --- 0.05709 0.05929 0.06181 0.06521 0.06933 Eigenvalues --- 0.07705 0.08078 0.08181 0.09661 0.12878 Eigenvalues --- 0.15468 0.15629 0.15803 0.15910 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16033 0.16085 0.16173 0.16591 0.17352 Eigenvalues --- 0.19146 0.19376 0.21253 0.22045 0.22187 Eigenvalues --- 0.22860 0.22926 0.23319 0.23870 0.24205 Eigenvalues --- 0.24570 0.24678 0.24917 0.24970 0.25024 Eigenvalues --- 0.25099 0.25688 0.25865 0.25914 0.26911 Eigenvalues --- 0.29473 0.30212 0.30718 0.31503 0.32609 Eigenvalues --- 0.33435 0.34170 0.34659 0.34958 0.35035 Eigenvalues --- 0.35087 0.35176 0.35344 0.35861 0.35949 Eigenvalues --- 0.35986 0.36006 0.36030 0.36052 0.36181 Eigenvalues --- 0.36436 0.36463 0.36607 0.36855 0.38395 Eigenvalues --- 0.39233 0.40623 0.41336 0.42383 0.42904 Eigenvalues --- 0.43337 0.43994 0.46125 0.46260 0.46969 Eigenvalues --- 0.47235 0.47438 0.47893 0.48212 0.48455 Eigenvalues --- 0.48857 0.49779 0.50159 0.51873 0.52595 Eigenvalues --- 0.53402 0.53731 0.54837 0.55930 0.60488 Eigenvalues --- 0.63973 0.67906 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.18204368D-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: 0.30862 0.69138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 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0.00000 2.09036 A55 2.10064 0.00000 -0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 -0.00000 0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 -0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 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0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.570475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099825 6.702083 2 9 0 -1.709362 11.024754 3.033189 3 9 0 2.316035 9.186770 -0.080008 4 8 0 1.179731 8.318062 4.482414 5 7 0 1.080733 11.283608 4.984204 6 7 0 2.361068 11.070218 5.349717 7 7 0 2.169873 13.016203 4.216800 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571159 4.011339 12.033619 10 6 0 2.970091 12.136220 4.868176 11 6 0 0.988201 12.440464 4.307642 12 6 0 0.046277 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315260 4.392888 15 6 0 -1.255338 7.085049 3.484847 16 6 0 -1.424483 7.891937 5.821394 17 6 0 -2.169798 7.374132 8.069782 18 6 0 -0.875852 7.028292 7.794871 19 6 0 2.817531 4.523257 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202999 6.285332 10.081247 22 6 0 0.691506 5.673556 10.937462 23 6 0 1.888502 5.153243 10.435205 24 6 0 2.174775 5.253250 9.071255 25 6 0 1.270564 5.864731 8.223001 26 6 0 0.188450 9.632094 2.808212 27 6 0 1.219079 9.180636 1.990395 28 6 0 1.312074 9.638366 0.689187 29 6 0 0.412575 10.539326 0.150878 30 6 0 -0.617435 11.000304 0.958853 31 6 0 -0.707420 10.540684 2.257244 32 1 0 4.028826 12.286886 4.998381 33 1 0 0.053866 12.812396 3.921344 34 1 0 1.008403 7.866704 5.325718 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727071 7.230010 8.978972 37 1 0 -1.115779 6.699107 10.485751 38 1 0 0.474512 5.601336 11.993163 39 1 0 3.099695 4.850743 8.684575 40 1 0 1.485493 5.937196 7.167398 41 1 0 1.940650 8.479198 2.377239 42 1 0 0.521420 10.872243 -0.870346 43 1 0 -1.345849 11.710581 0.596887 44 1 0 -0.908378 10.830184 5.203852 45 1 0 0.195549 9.918130 6.240521 46 1 0 -0.401537 6.452383 3.719462 47 1 0 -2.168107 6.509002 3.625462 48 1 0 -1.191327 7.382898 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380027 3.414396 5.618626 3.009329 0.000000 6 N 6.192362 4.683671 5.747288 3.118033 1.348478 7 N 7.487648 4.518326 5.757472 4.808686 2.185640 8 N 2.551289 5.224847 7.397067 2.801741 4.519859 9 N 9.329232 12.572972 13.232550 9.015957 10.429878 10 C 7.357289 5.147797 5.797549 4.234681 2.076074 11 C 6.301050 3.302319 5.621489 4.130548 1.343359 12 C 3.965796 2.907139 5.890828 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753637 3.991416 5.466271 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477733 4.997955 5.947330 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462222 12.324365 7.987083 9.424552 20 C 3.975968 7.545813 9.497684 4.781327 6.237373 21 C 4.689597 8.625913 10.863470 6.114807 7.253315 22 C 6.060854 9.842612 11.677603 6.992812 8.189350 23 C 6.749918 10.109852 11.270396 6.778950 8.243014 24 C 6.283564 9.211679 9.961835 5.607196 7.366555 25 C 4.971302 7.901895 9.003827 4.474268 6.315858 26 C 5.201639 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736386 3.611922 2.346460 4.927956 4.935731 30 C 6.827431 2.344307 3.601858 4.779091 4.378069 31 C 5.525196 1.356578 4.054270 3.667802 3.344509 32 H 8.274155 6.195301 6.191479 4.912751 3.114164 33 H 6.218861 2.663355 5.854349 4.667056 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126580 10.551158 6.055245 6.847568 37 H 4.412083 8.637374 11.384247 6.628003 7.490616 38 H 6.755333 10.698780 12.728237 8.018060 9.043297 39 H 7.106303 9.653165 9.809851 5.776393 7.690950 40 H 4.913046 7.292601 7.985889 3.601548 5.789152 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895575 43 H 7.261585 2.556965 4.498578 5.743262 5.031814 44 H 3.697506 2.321898 6.404438 3.345359 2.051926 45 H 3.620795 3.891052 6.706746 2.572892 2.055824 46 H 4.226020 4.804993 5.412767 2.561887 5.209361 47 H 3.540336 4.577471 6.403786 3.900652 5.932791 48 H 4.648116 3.726063 4.680293 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796256 12.006408 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849817 0.000000 11 C 2.201876 1.317602 5.759327 11.722310 2.081982 12 C 2.438211 3.586494 3.289151 9.915017 3.465775 13 C 3.204466 4.416959 2.956867 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133934 10.287092 6.729203 16 C 4.965314 6.461596 1.301107 8.866071 6.183432 17 C 6.448918 8.093897 2.300771 7.744609 7.703649 18 C 5.726569 7.611446 1.376269 6.844333 7.031909 19 C 8.870098 11.088796 6.465764 1.159165 9.978319 20 C 6.204462 8.280980 2.455568 5.378261 7.499945 21 C 7.201178 9.237256 3.728508 4.819447 8.454437 22 C 7.945709 10.063167 4.866930 3.500989 9.153917 23 C 7.816400 10.028653 5.071024 2.586543 8.995755 24 C 6.908087 9.155829 4.228953 3.502546 8.103929 25 C 6.045002 8.246330 2.849687 4.821681 7.312647 26 C 3.639741 4.166816 4.413382 11.320059 4.272192 27 C 4.019913 4.535688 5.173060 11.537775 4.481422 28 C 4.987096 4.958796 6.515457 12.863243 5.143175 29 C 5.577311 5.074913 7.181752 13.920876 5.598559 30 C 5.306228 4.737842 6.659900 13.749196 5.426182 31 C 4.388555 4.271635 5.337404 12.510639 4.784014 32 H 2.094071 2.144406 6.871432 10.871463 1.077299 33 H 3.224688 2.146233 6.090820 12.475534 3.139757 34 H 3.477467 5.394075 1.976846 8.150307 4.720840 35 H 5.068260 5.872970 3.315120 10.915809 6.011621 36 H 7.335383 8.952003 3.340207 7.704442 8.568966 37 H 7.587748 9.486883 4.073725 5.620265 8.821205 38 H 8.809264 10.877790 5.824969 3.481229 9.984891 39 H 7.095683 9.354161 4.862768 3.484676 8.225562 40 H 5.515297 7.699788 2.492518 5.633741 6.776307 41 H 3.965572 4.901117 4.926608 10.764107 4.542942 42 H 6.489428 5.761337 8.250320 14.929340 6.365867 43 H 6.061410 5.212362 7.413743 14.637422 6.087069 44 H 3.281490 3.902382 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692451 8.935597 3.808061 46 H 5.622643 7.067052 2.926151 9.532376 6.707713 47 H 6.655161 7.842921 3.442554 10.482108 7.720815 48 H 5.889249 6.796278 4.133896 11.228953 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643598 4.773665 3.904012 4.684169 18 C 6.702766 4.262983 4.240912 3.657029 4.327070 19 C 10.731202 8.840049 8.887351 8.883170 9.191981 20 C 7.543061 5.242804 5.253157 4.913393 5.438841 21 C 8.522860 6.303621 6.508273 6.130716 6.727515 22 C 9.478058 7.376861 7.568557 7.321247 7.830963 23 C 9.563533 7.551218 7.590089 7.509483 7.869123 24 C 8.703793 6.694700 6.549647 6.559682 6.806550 25 C 7.658331 5.494604 5.295486 5.201497 5.506311 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555855 3.570379 28 C 4.588013 4.769669 3.793192 4.696823 4.574575 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692173 4.707534 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922967 5.584516 5.823655 4.937167 5.689677 37 H 8.692465 6.476429 6.810670 6.305111 7.012923 38 H 10.300718 8.246723 8.533931 8.253624 8.808248 39 H 9.012204 7.143653 6.881382 7.027708 7.141121 40 H 7.121657 4.993641 4.564452 4.567912 4.731903 41 H 4.508353 3.890295 2.720842 3.782159 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038825 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172207 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049161 31 C 4.498134 6.778731 6.559770 11.432959 7.716137 32 H 7.052056 8.484785 7.715505 10.082915 8.017581 33 H 5.477830 7.192283 7.023136 11.447371 8.015572 34 H 2.482995 4.227703 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029917 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815110 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599750 13.561364 9.809290 44 H 3.046476 4.663585 4.600958 9.540933 5.745942 45 H 2.627857 3.925938 3.451821 7.858075 4.312722 46 H 2.745332 4.785567 4.143139 8.473806 5.016509 47 H 2.699556 4.527740 4.395856 9.378614 5.559734 48 H 3.427598 5.714349 5.376028 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895915 6.684604 27 C 8.710165 9.624341 9.379917 8.153300 7.059975 28 C 10.087074 11.005996 10.743996 9.499082 8.426173 29 C 10.820704 11.836550 11.702805 10.517656 9.367345 30 C 10.277198 11.386843 11.413549 10.326477 9.094311 31 C 8.920622 10.049483 10.131258 9.093666 7.833723 32 H 8.930987 9.494552 9.221112 8.336537 7.697418 33 H 8.978472 10.029732 10.220514 9.389384 8.261637 34 H 5.155899 6.033407 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717541 7.434474 6.438741 42 H 11.895458 12.902697 12.743287 11.538721 10.407946 43 H 10.986015 12.145945 12.257741 11.220821 9.958774 44 H 6.703896 7.875578 8.210801 7.454182 6.206349 45 H 5.301627 6.350089 6.570054 5.804438 4.638526 46 H 6.367074 7.341718 7.213407 6.059454 4.839743 47 H 6.751951 7.895612 8.041565 7.077726 5.777275 48 H 7.782842 8.869982 8.853398 7.735747 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295198 6.289739 33 H 3.372166 4.275040 4.701531 4.417232 3.537044 34 H 3.182256 3.590986 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153175 10.512200 11.130712 10.464722 38 H 10.034548 10.649936 12.032414 12.830717 12.332769 39 H 8.115929 8.191260 9.489107 10.602103 10.550874 40 H 5.859785 6.114919 7.462971 8.459450 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525059 5.914065 5.448594 48 H 2.664276 3.040380 3.797224 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744134 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363591 5.229080 0.000000 35 H 2.800940 7.010848 4.403124 3.497061 0.000000 36 H 7.760230 9.330554 8.029709 5.263593 5.198598 37 H 9.090258 9.370243 9.046093 5.700997 6.825398 38 H 10.980994 10.308089 10.831924 7.061994 8.935437 39 H 9.390428 8.351499 9.764905 4.975083 8.040532 40 H 7.078882 7.175774 7.736588 2.709687 5.586505 41 H 3.358034 5.072410 4.972004 3.152421 4.414308 42 H 3.376654 6.981766 5.190674 6.903739 5.944637 43 H 2.129093 6.970825 3.771633 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388712 3.253966 46 H 4.352683 7.436744 6.379492 2.562868 3.053879 47 H 4.501120 8.583171 6.690104 3.850252 2.510663 48 H 3.199862 7.605606 5.764098 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846380 10.143848 7.368281 5.441926 42 H 10.992161 12.208866 13.901601 11.584579 9.481004 43 H 9.604303 11.088617 13.058013 11.499171 9.193480 44 H 5.524529 6.708745 8.680321 7.995861 5.790290 45 H 4.823568 5.486681 7.197598 6.331341 4.286128 46 H 5.803038 6.808353 8.363364 6.283010 3.964159 47 H 5.430687 6.943133 8.821888 7.489605 5.120651 48 H 6.718795 8.075274 9.859770 7.988834 5.621857 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458226526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059820833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2212 205. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000066 0.000003436 0.000000970 2 9 0.000002081 0.000003005 0.000001356 3 9 -0.000001083 -0.000000846 -0.000000528 4 8 -0.000000582 -0.000000722 -0.000000333 5 7 0.000002930 -0.000000682 0.000000448 6 7 0.000002916 -0.000002381 -0.000000029 7 7 0.000004724 -0.000001843 0.000000505 8 7 -0.000001066 0.000000629 0.000000031 9 7 -0.000002980 -0.000005500 -0.000002301 10 6 0.000004035 -0.000002804 0.000000113 11 6 0.000004162 -0.000000492 0.000000836 12 6 0.000001990 0.000000375 0.000000557 13 6 0.000000304 0.000000712 0.000000230 14 6 -0.000000587 0.000002142 0.000000487 15 6 -0.000002348 0.000002359 0.000000156 16 6 -0.000000645 0.000001959 0.000000376 17 6 -0.000000346 0.000002182 0.000000560 18 6 -0.000000925 0.000000767 0.000000072 19 6 -0.000002561 -0.000004475 -0.000001840 20 6 -0.000001399 -0.000000523 -0.000000532 21 6 -0.000000986 -0.000000596 -0.000000437 22 6 -0.000001463 -0.000001835 -0.000000857 23 6 -0.000002263 -0.000003088 -0.000001435 24 6 -0.000002568 -0.000003089 -0.000001574 25 6 -0.000002171 -0.000001819 -0.000001005 26 6 0.000000278 0.000000943 0.000000343 27 6 -0.000000456 -0.000000101 -0.000000069 28 6 -0.000000385 0.000000185 -0.000000088 29 6 0.000000496 0.000001331 0.000000525 30 6 0.000001340 0.000002255 0.000001057 31 6 0.000001342 0.000001993 0.000000832 32 1 0.000004212 -0.000004157 -0.000000261 33 1 0.000004495 0.000000718 0.000001251 34 1 -0.000000796 -0.000000752 -0.000000405 35 1 0.000000058 0.000003144 0.000000953 36 1 -0.000000299 0.000002621 0.000000706 37 1 -0.000000397 0.000000370 0.000000024 38 1 -0.000001142 -0.000001879 -0.000000821 39 1 -0.000003146 -0.000004083 -0.000001920 40 1 -0.000002413 -0.000001803 -0.000001079 41 1 -0.000001082 -0.000001058 -0.000000554 42 1 0.000000561 0.000001454 0.000000566 43 1 0.000002034 0.000003228 0.000001416 44 1 0.000002616 0.000001495 0.000001039 45 1 0.000001889 -0.000000039 0.000000408 46 1 -0.000002995 0.000001315 -0.000000297 47 1 -0.000002961 0.000003384 0.000000322 48 1 -0.000002352 0.000002564 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 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= 4.64D-11 DEPred=-4.57D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00187 0.00229 0.00283 0.00345 0.00647 Eigenvalues --- 0.00865 0.01143 0.01403 0.01688 0.01785 Eigenvalues --- 0.01857 0.01870 0.01936 0.02112 0.02121 Eigenvalues --- 0.02183 0.02192 0.02222 0.02231 0.02240 Eigenvalues --- 0.02252 0.02259 0.02268 0.02280 0.02287 Eigenvalues --- 0.02301 0.02310 0.02322 0.02328 0.02507 Eigenvalues --- 0.02583 0.02693 0.03766 0.03810 0.04559 Eigenvalues --- 0.04982 0.05075 0.05357 0.05435 0.05591 Eigenvalues --- 0.05709 0.05952 0.05977 0.06522 0.06776 Eigenvalues --- 0.07699 0.07750 0.08170 0.09616 0.12864 Eigenvalues --- 0.15147 0.15602 0.15784 0.15905 0.15981 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16033 0.16078 0.16170 0.16596 0.17351 Eigenvalues --- 0.19112 0.19368 0.21047 0.22046 0.22240 Eigenvalues --- 0.22830 0.22904 0.23218 0.23854 0.24181 Eigenvalues --- 0.24547 0.24684 0.24832 0.24968 0.25017 Eigenvalues --- 0.25074 0.25657 0.25763 0.25886 0.26942 Eigenvalues --- 0.29497 0.30070 0.30725 0.31216 0.32563 Eigenvalues --- 0.33470 0.34281 0.34609 0.34958 0.35026 Eigenvalues --- 0.35085 0.35160 0.35340 0.35856 0.35951 Eigenvalues --- 0.35957 0.36003 0.36027 0.36044 0.36163 Eigenvalues --- 0.36447 0.36461 0.36609 0.36822 0.38436 Eigenvalues --- 0.39257 0.40495 0.41247 0.42356 0.42896 Eigenvalues --- 0.43221 0.43954 0.46109 0.46268 0.46931 Eigenvalues --- 0.47223 0.47447 0.47749 0.48147 0.48358 Eigenvalues --- 0.48848 0.49558 0.50147 0.51840 0.52601 Eigenvalues --- 0.53418 0.53696 0.54777 0.55939 0.60519 Eigenvalues --- 0.63678 0.67920 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.31524118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69250 0.30750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 0.00000 0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A36 1.89906 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.487165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099830 6.702084 2 9 0 -1.709365 11.024750 3.033186 3 9 0 2.316040 9.186774 -0.080006 4 8 0 1.179733 8.318066 4.482416 5 7 0 1.080728 11.283611 4.984206 6 7 0 2.361063 11.070224 5.349722 7 7 0 2.169867 13.016207 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571156 4.011330 12.033616 10 6 0 2.970084 12.136226 4.868182 11 6 0 0.988196 12.440465 4.307641 12 6 0 0.046273 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255333 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169794 7.374138 8.069783 18 6 0 -0.875850 7.028293 7.794870 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202991 6.285346 10.081249 22 6 0 0.691513 5.673568 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174766 5.253231 9.071251 25 6 0 1.270557 5.864715 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180639 1.990397 28 6 0 1.312077 9.638368 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028819 12.286895 4.998390 33 1 0 0.053861 12.812395 3.921340 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727067 7.230018 8.978974 37 1 0 -1.115763 6.699135 10.485755 38 1 0 0.474525 5.601360 11.993166 39 1 0 3.099680 4.850712 8.684568 40 1 0 1.485480 5.937169 7.167392 41 1 0 1.940654 8.479202 2.377242 42 1 0 0.521422 10.872243 -0.870346 43 1 0 -1.345850 11.710577 0.596884 44 1 0 -0.908383 10.830183 5.203850 45 1 0 0.195545 9.918132 6.240521 46 1 0 -0.401531 6.452382 3.719465 47 1 0 -2.168101 6.508998 3.625461 48 1 0 -1.191320 7.382894 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380020 3.414397 5.618626 3.009328 0.000000 6 N 6.192354 4.683672 5.747291 3.118034 1.348478 7 N 7.487640 4.518328 5.757471 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572975 13.232549 9.015957 10.429884 10 C 7.357281 5.147799 5.797552 4.234681 2.076074 11 C 6.301043 3.302320 5.621487 4.130546 1.343359 12 C 3.965789 2.907140 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753641 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947324 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172784 11.462224 12.324364 7.987083 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689597 8.625909 10.863466 6.114802 7.253306 22 C 6.060854 9.842609 11.677599 6.992808 8.189343 23 C 6.749917 10.109854 11.270395 6.778950 8.243018 24 C 6.283563 9.211684 9.961837 5.607201 7.366569 25 C 4.971301 7.901900 9.003830 4.474274 6.315872 26 C 5.201637 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274147 6.195304 6.191483 4.912751 3.114164 33 H 6.218855 2.663355 5.854345 4.667054 2.126339 34 H 4.151507 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847561 37 H 4.412083 8.637365 11.384240 6.627995 7.490597 38 H 6.755334 10.698775 12.728231 8.018053 9.043284 39 H 7.106302 9.653175 9.809856 5.776402 7.690972 40 H 4.913045 7.292610 7.985895 3.601561 5.789176 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031816 44 H 3.697500 2.321898 6.404438 3.345359 2.051926 45 H 3.620787 3.891051 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540343 4.577471 6.403787 3.900652 5.932791 48 H 4.648120 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006415 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722316 2.081982 12 C 2.438211 3.586493 3.289153 9.915021 3.465775 13 C 3.204466 4.416958 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888135 3.133931 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093891 2.300771 7.744608 7.703641 18 C 5.726566 7.611444 1.376269 6.844333 7.031905 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204461 8.280980 2.455568 5.378261 7.499944 21 C 7.201165 9.237245 3.728507 4.819447 8.454423 22 C 7.945699 10.063159 4.866930 3.500990 9.153907 23 C 7.816402 10.028657 5.071024 2.586543 8.995758 24 C 6.908103 9.155844 4.228953 3.502546 8.103945 25 C 6.045017 8.246344 2.849688 4.821681 7.312662 26 C 3.639743 4.166816 4.413382 11.320060 4.272194 27 C 4.019916 4.535687 5.173060 11.537775 4.481424 28 C 4.987099 4.958796 6.515458 12.863243 5.143178 29 C 5.577314 5.074913 7.181752 13.920877 5.598563 30 C 5.306231 4.737844 6.659900 13.749197 5.426186 31 C 4.388557 4.271636 5.337405 12.510640 4.784016 32 H 2.094071 2.144407 6.871433 10.871468 1.077299 33 H 3.224688 2.146233 6.090822 12.475541 3.139757 34 H 3.477468 5.394075 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335374 8.951995 3.340207 7.704441 8.568957 37 H 7.587725 9.486861 4.073723 5.620266 8.821181 38 H 8.809248 10.877775 5.824968 3.481229 9.984873 39 H 7.095709 9.354186 4.862769 3.484676 8.225589 40 H 5.515325 7.699814 2.492519 5.633741 6.776335 41 H 3.965574 4.901115 4.926609 10.764106 4.542944 42 H 6.489431 5.761338 8.250321 14.929341 6.365870 43 H 6.061413 5.212364 7.413744 14.637424 6.087073 44 H 3.281489 3.902382 3.765418 10.639959 4.106206 45 H 2.609656 4.194217 2.692453 8.935603 3.808061 46 H 5.622644 7.067052 2.926148 9.532370 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889250 6.796278 4.133893 11.228948 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643593 4.773662 3.904013 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731207 8.840053 8.887353 8.883170 9.191976 20 C 7.543062 5.242805 5.253157 4.913392 5.438838 21 C 8.522850 6.303614 6.508268 6.130714 6.727515 22 C 9.478052 7.376857 7.568553 7.321246 7.830962 23 C 9.563537 7.551221 7.590090 7.509483 7.869119 24 C 8.703807 6.694711 6.549653 6.559682 6.806543 25 C 7.658344 5.494616 5.295492 5.201497 5.506305 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707534 5.891268 34 H 4.685740 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584510 5.823653 4.937167 5.689679 37 H 8.692446 6.476415 6.810661 6.305109 7.012925 38 H 10.300705 8.246715 8.533925 8.253622 8.808248 39 H 9.012226 7.143669 6.881391 7.027709 7.141113 40 H 7.121680 4.993660 4.564464 4.567913 4.731893 41 H 4.508350 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910422 12.690187 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052055 8.484777 7.715502 10.082920 8.017579 33 H 5.477830 7.192278 7.023136 11.447377 8.015573 34 H 2.482995 4.227702 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720942 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675848 4.581718 2.143747 41 H 4.850896 7.107882 6.276028 9.815110 6.929827 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046476 4.663581 4.600958 9.540938 5.745944 45 H 2.627856 3.925931 3.451819 7.858080 4.312723 46 H 2.745332 4.785568 4.143137 8.473800 5.016506 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151411 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055812 9.006737 7.895919 6.684609 27 C 8.710161 9.624338 9.379917 8.153303 7.059979 28 C 10.087070 11.005992 10.743996 9.499085 8.426176 29 C 10.820700 11.836547 11.702805 10.517660 9.367349 30 C 10.277194 11.386840 11.413549 10.326482 9.094315 31 C 8.920617 10.049480 10.131259 9.093670 7.833728 32 H 8.930972 9.494540 9.221114 8.336554 7.697434 33 H 8.978465 10.029728 10.220518 9.389397 8.261650 34 H 5.155895 6.033403 5.851864 4.713774 3.531418 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911765 4.236143 5.266601 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717540 7.434477 6.438744 42 H 11.895454 12.902694 12.743287 11.538725 10.407950 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703891 7.875574 8.210805 7.454193 6.206360 45 H 5.301618 6.350084 6.570058 5.804451 4.638540 46 H 6.367073 7.341716 7.213402 6.059446 4.839735 47 H 6.751953 7.895613 8.041560 7.077716 5.777266 48 H 7.782842 8.869980 8.853394 7.735741 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741480 6.295203 6.289743 33 H 3.372163 4.275036 4.701527 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235227 8.259372 9.530759 9.937010 9.109772 37 H 8.321531 9.153167 10.512193 11.130704 10.464714 38 H 10.034543 10.649930 12.032408 12.830711 12.332764 39 H 8.115937 8.191267 9.489113 10.602110 10.550881 40 H 5.859795 6.114928 7.462979 8.459458 8.282725 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744137 0.000000 33 H 2.917096 4.151684 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403124 3.497061 0.000000 36 H 7.760228 9.330544 8.029704 5.263591 5.198598 37 H 9.090250 9.370217 9.046077 5.700990 6.825395 38 H 10.980989 10.308069 10.831915 7.061989 8.935436 39 H 9.390436 8.351528 9.764925 4.975091 8.040533 40 H 7.078892 7.175803 7.736609 2.709700 5.586507 41 H 3.358034 5.072413 4.972000 3.152421 4.414308 42 H 3.376654 6.981771 5.190670 6.903739 5.944637 43 H 2.129093 6.970829 3.771631 6.532972 4.526657 44 H 2.967607 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501120 8.583172 6.690103 3.850251 2.510662 48 H 3.199863 7.605608 5.764097 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846373 10.143842 7.368287 5.441935 42 H 10.992160 12.208858 13.901595 11.584586 9.481012 43 H 9.604301 11.088609 13.058007 11.499179 9.193489 44 H 5.524524 6.708732 8.680314 7.995877 5.790307 45 H 4.823561 5.486664 7.197589 6.331360 4.286150 46 H 5.803040 6.808355 8.363364 6.282999 3.964146 47 H 5.430692 6.943140 8.821892 7.489592 5.120636 48 H 6.718797 8.075275 9.859770 7.988825 5.621848 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458511312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060105615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2401 2192. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000022 0.000003393 0.000001018 2 9 0.000002074 0.000003010 0.000001352 3 9 -0.000001129 -0.000000825 -0.000000499 4 8 -0.000000559 -0.000000715 -0.000000348 5 7 0.000002987 -0.000000756 0.000000460 6 7 0.000002969 -0.000002314 0.000000069 7 7 0.000004771 -0.000001840 0.000000672 8 7 -0.000000982 0.000000705 -0.000000183 9 7 -0.000002998 -0.000005480 -0.000002316 10 6 0.000003964 -0.000002852 -0.000000081 11 6 0.000004231 -0.000000383 0.000000755 12 6 0.000001974 0.000000364 0.000000573 13 6 0.000000262 0.000000605 0.000000253 14 6 -0.000000617 0.000002118 0.000000523 15 6 -0.000002346 0.000002376 0.000000167 16 6 -0.000000663 0.000001965 0.000000395 17 6 -0.000000549 0.000002241 0.000000548 18 6 -0.000001010 0.000000790 0.000000093 19 6 -0.000002678 -0.000004398 -0.000001954 20 6 -0.000001337 -0.000000575 -0.000000436 21 6 -0.000001016 -0.000000618 -0.000000329 22 6 -0.000001381 -0.000001889 -0.000000910 23 6 -0.000002191 -0.000003127 -0.000001417 24 6 -0.000002547 -0.000003104 -0.000001406 25 6 -0.000002067 -0.000001844 -0.000001036 26 6 0.000000400 0.000000869 0.000000343 27 6 -0.000000410 -0.000000111 -0.000000143 28 6 -0.000000323 0.000000112 -0.000000026 29 6 0.000000521 0.000001321 0.000000497 30 6 0.000001326 0.000002305 0.000000973 31 6 0.000001204 0.000002082 0.000000906 32 1 0.000004177 -0.000004170 -0.000000262 33 1 0.000004432 0.000000722 0.000001232 34 1 -0.000000805 -0.000000754 -0.000000394 35 1 0.000000070 0.000003152 0.000000949 36 1 -0.000000287 0.000002615 0.000000698 37 1 -0.000000401 0.000000346 0.000000007 38 1 -0.000001160 -0.000001892 -0.000000835 39 1 -0.000003165 -0.000004048 -0.000001923 40 1 -0.000002412 -0.000001777 -0.000001109 41 1 -0.000001107 -0.000001043 -0.000000562 42 1 0.000000557 0.000001462 0.000000555 43 1 0.000002032 0.000003234 0.000001420 44 1 0.000002580 0.000001515 0.000001035 45 1 0.000001887 -0.000000053 0.000000440 46 1 -0.000002991 0.000001309 -0.000000298 47 1 -0.000002954 0.000003388 0.000000320 48 1 -0.000002355 0.000002567 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000021 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= -3.27D-11 DEPred=-6.49D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00169 0.00209 0.00288 0.00345 0.00650 Eigenvalues --- 0.00866 0.01146 0.01402 0.01689 0.01789 Eigenvalues --- 0.01858 0.01880 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02226 0.02237 0.02239 Eigenvalues --- 0.02253 0.02260 0.02267 0.02279 0.02285 Eigenvalues --- 0.02300 0.02311 0.02322 0.02330 0.02518 Eigenvalues --- 0.02596 0.02701 0.03765 0.03809 0.04572 Eigenvalues --- 0.04997 0.05071 0.05405 0.05433 0.05592 Eigenvalues --- 0.05709 0.05940 0.06032 0.06519 0.06869 Eigenvalues --- 0.07716 0.08107 0.08188 0.09620 0.12867 Eigenvalues --- 0.15297 0.15588 0.15811 0.15906 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16036 0.16083 0.16177 0.16593 0.17320 Eigenvalues --- 0.19135 0.19359 0.21056 0.22045 0.22226 Eigenvalues --- 0.22871 0.22916 0.23258 0.23859 0.24190 Eigenvalues --- 0.24555 0.24693 0.24840 0.24971 0.25008 Eigenvalues --- 0.25077 0.25673 0.25875 0.25933 0.26910 Eigenvalues --- 0.29488 0.30194 0.30726 0.31298 0.32629 Eigenvalues --- 0.33411 0.34157 0.34672 0.34958 0.35029 Eigenvalues --- 0.35084 0.35167 0.35344 0.35860 0.35951 Eigenvalues --- 0.35957 0.36003 0.36028 0.36048 0.36175 Eigenvalues --- 0.36442 0.36463 0.36614 0.36828 0.38412 Eigenvalues --- 0.39250 0.40495 0.41315 0.42375 0.42908 Eigenvalues --- 0.43302 0.43998 0.46121 0.46222 0.46979 Eigenvalues --- 0.47225 0.47413 0.47719 0.48208 0.48442 Eigenvalues --- 0.48848 0.49544 0.50190 0.51871 0.52653 Eigenvalues --- 0.53437 0.53716 0.54814 0.55940 0.60506 Eigenvalues --- 0.63828 0.67889 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.01852985D-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= 1.69121730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 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1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 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2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 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0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000010 0.000004 NO Predicted change in Energy=-1.033137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099826 6.702083 2 9 0 -1.709362 11.024754 3.033189 3 9 0 2.316035 9.186769 -0.080008 4 8 0 1.179731 8.318062 4.482414 5 7 0 1.080733 11.283609 4.984204 6 7 0 2.361068 11.070218 5.349717 7 7 0 2.169872 13.016204 4.216800 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571159 4.011338 12.033618 10 6 0 2.970090 12.136220 4.868176 11 6 0 0.988201 12.440464 4.307642 12 6 0 0.046277 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255444 8.315260 4.392888 15 6 0 -1.255338 7.085049 3.484847 16 6 0 -1.424483 7.891937 5.821394 17 6 0 -2.169798 7.374133 8.069782 18 6 0 -0.875852 7.028292 7.794871 19 6 0 2.817532 4.523256 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203000 6.285331 10.081247 22 6 0 0.691506 5.673555 10.937462 23 6 0 1.888502 5.153243 10.435205 24 6 0 2.174775 5.253250 9.071255 25 6 0 1.270565 5.864732 8.223001 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180636 1.990395 28 6 0 1.312074 9.638365 0.689188 29 6 0 0.412576 10.539326 0.150878 30 6 0 -0.617434 11.000304 0.958853 31 6 0 -0.707419 10.540684 2.257244 32 1 0 4.028826 12.286886 4.998380 33 1 0 0.053865 12.812396 3.921345 34 1 0 1.008403 7.866704 5.325718 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727071 7.230012 8.978972 37 1 0 -1.115779 6.699106 10.485751 38 1 0 0.474511 5.601335 11.993163 39 1 0 3.099695 4.850744 8.684575 40 1 0 1.485494 5.937198 7.167398 41 1 0 1.940650 8.479198 2.377239 42 1 0 0.521421 10.872243 -0.870346 43 1 0 -1.345848 11.710581 0.596887 44 1 0 -0.908378 10.830184 5.203852 45 1 0 0.195549 9.918131 6.240521 46 1 0 -0.401537 6.452383 3.719462 47 1 0 -2.168107 6.509002 3.625462 48 1 0 -1.191327 7.382898 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380027 3.414395 5.618626 3.009329 0.000000 6 N 6.192362 4.683671 5.747288 3.118034 1.348478 7 N 7.487647 4.518326 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519860 9 N 9.329232 12.572972 13.232549 9.015957 10.429879 10 C 7.357289 5.147797 5.797549 4.234682 2.076074 11 C 6.301050 3.302319 5.621490 4.130548 1.343359 12 C 3.965796 2.907139 5.890827 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753637 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477733 4.997955 5.947330 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462222 12.324364 7.987082 9.424553 20 C 3.975968 7.545813 9.497684 4.781327 6.237374 21 C 4.689597 8.625914 10.863471 6.114808 7.253316 22 C 6.060854 9.842613 11.677603 6.992812 8.189351 23 C 6.749918 10.109852 11.270396 6.778949 8.243014 24 C 6.283564 9.211678 9.961834 5.607196 7.366555 25 C 4.971302 7.901894 9.003827 4.474267 6.315858 26 C 5.201639 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736386 3.611922 2.346460 4.927956 4.935731 30 C 6.827431 2.344307 3.601858 4.779091 4.378069 31 C 5.525196 1.356578 4.054270 3.667802 3.344509 32 H 8.274155 6.195301 6.191478 4.912751 3.114164 33 H 6.218860 2.663355 5.854349 4.667056 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126580 10.551158 6.055245 6.847568 37 H 4.412083 8.637375 11.384247 6.628004 7.490617 38 H 6.755334 10.698781 12.728237 8.018060 9.043298 39 H 7.106303 9.653165 9.809850 5.776393 7.690949 40 H 4.913046 7.292600 7.985888 3.601547 5.789151 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895575 43 H 7.261585 2.556965 4.498578 5.743262 5.031814 44 H 3.697506 2.321898 6.404438 3.345359 2.051926 45 H 3.620795 3.891052 6.706746 2.572892 2.055824 46 H 4.226020 4.804993 5.412767 2.561887 5.209361 47 H 3.540337 4.577472 6.403787 3.900652 5.932791 48 H 4.648116 3.726063 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796257 12.006409 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849818 0.000000 11 C 2.201876 1.317602 5.759327 11.722310 2.081982 12 C 2.438211 3.586494 3.289151 9.915017 3.465775 13 C 3.204466 4.416959 2.956867 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695411 6.888136 3.133934 10.287092 6.729203 16 C 4.965314 6.461596 1.301107 8.866071 6.183432 17 C 6.448918 8.093897 2.300771 7.744609 7.703649 18 C 5.726569 7.611446 1.376269 6.844333 7.031909 19 C 8.870099 11.088796 6.465765 1.159165 9.978320 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201179 9.237257 3.728509 4.819447 8.454438 22 C 7.945710 10.063168 4.866931 3.500989 9.153918 23 C 7.816400 10.028653 5.071024 2.586543 8.995756 24 C 6.908087 9.155829 4.228953 3.502546 8.103929 25 C 6.045002 8.246329 2.849687 4.821681 7.312647 26 C 3.639741 4.166816 4.413382 11.320058 4.272192 27 C 4.019913 4.535688 5.173060 11.537775 4.481422 28 C 4.987096 4.958796 6.515457 12.863242 5.143174 29 C 5.577311 5.074912 7.181752 13.920876 5.598558 30 C 5.306227 4.737842 6.659900 13.749196 5.426181 31 C 4.388555 4.271635 5.337405 12.510639 4.784013 32 H 2.094071 2.144406 6.871432 10.871464 1.077299 33 H 3.224688 2.146233 6.090820 12.475534 3.139757 34 H 3.477468 5.394076 1.976846 8.150306 4.720840 35 H 5.068260 5.872969 3.315120 10.915809 6.011621 36 H 7.335383 8.952003 3.340207 7.704442 8.568966 37 H 7.587749 9.486884 4.073726 5.620265 8.821207 38 H 8.809266 10.877792 5.824970 3.481228 9.984893 39 H 7.095683 9.354160 4.862768 3.484676 8.225561 40 H 5.515296 7.699787 2.492517 5.633741 6.776306 41 H 3.965572 4.901117 4.926608 10.764106 4.542942 42 H 6.489428 5.761337 8.250321 14.929340 6.365866 43 H 6.061409 5.212361 7.413743 14.637422 6.087069 44 H 3.281490 3.902382 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692451 8.935598 3.808061 46 H 5.622644 7.067053 2.926151 9.532376 6.707714 47 H 6.655161 7.842921 3.442554 10.482108 7.720815 48 H 5.889249 6.796278 4.133896 11.228952 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643598 4.773665 3.904012 4.684169 18 C 6.702766 4.262983 4.240912 3.657029 4.327070 19 C 10.731202 8.840049 8.887351 8.883170 9.191981 20 C 7.543061 5.242804 5.253157 4.913393 5.438841 21 C 8.522861 6.303622 6.508273 6.130716 6.727515 22 C 9.478059 7.376862 7.568557 7.321247 7.830963 23 C 9.563534 7.551218 7.590089 7.509483 7.869122 24 C 8.703793 6.694699 6.549647 6.559681 6.806550 25 C 7.658330 5.494604 5.295486 5.201497 5.506311 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555856 3.570379 28 C 4.588013 4.769669 3.793192 4.696824 4.574575 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692174 4.707534 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584515 5.823655 4.937167 5.689677 37 H 8.692466 6.476430 6.810671 6.305112 7.012923 38 H 10.300719 8.246724 8.533932 8.253624 8.808248 39 H 9.012203 7.143652 6.881381 7.027708 7.141121 40 H 7.121656 4.993640 4.564451 4.567912 4.731903 41 H 4.508353 3.890295 2.720842 3.782159 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038825 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131683 7.910423 12.690185 9.049161 31 C 4.498134 6.778731 6.559770 11.432959 7.716137 32 H 7.052057 8.484785 7.715506 10.082916 8.017581 33 H 5.477830 7.192282 7.023136 11.447372 8.015572 34 H 2.482995 4.227703 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029918 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815110 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599750 13.561364 9.809290 44 H 3.046476 4.663585 4.600958 9.540933 5.745942 45 H 2.627857 3.925938 3.451821 7.858075 4.312722 46 H 2.745332 4.785567 4.143139 8.473805 5.016509 47 H 2.699556 4.527740 4.395856 9.378613 5.559734 48 H 3.427598 5.714350 5.376029 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684603 27 C 8.710166 9.624341 9.379917 8.153299 7.059975 28 C 10.087075 11.005996 10.743996 9.499081 8.426172 29 C 10.820705 11.836550 11.702805 10.517655 9.367345 30 C 10.277198 11.386844 11.413549 10.326477 9.094311 31 C 8.920622 10.049483 10.131258 9.093665 7.833722 32 H 8.930988 9.494553 9.221113 8.336537 7.697418 33 H 8.978472 10.029733 10.220514 9.389384 8.261637 34 H 5.155899 6.033407 5.851864 4.713769 3.531412 35 H 6.800917 8.063125 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266603 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292167 9.094471 8.717540 7.434474 6.438740 42 H 11.895459 12.902697 12.743287 11.538721 10.407946 43 H 10.986015 12.145945 12.257741 11.220821 9.958774 44 H 6.703897 7.875578 8.210801 7.454182 6.206349 45 H 5.301627 6.350090 6.570055 5.804438 4.638526 46 H 6.367074 7.341718 7.213407 6.059454 4.839743 47 H 6.751950 7.895612 8.041565 7.077726 5.777275 48 H 7.782842 8.869982 8.853398 7.735747 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156863 5.156689 5.741475 6.295197 6.289738 33 H 3.372166 4.275041 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153175 10.512201 11.130713 10.464723 38 H 10.034549 10.649936 12.032414 12.830717 12.332770 39 H 8.115928 8.191259 9.489106 10.602102 10.550873 40 H 5.859785 6.114918 7.462970 8.459450 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525060 5.914065 5.448594 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363591 5.229080 0.000000 35 H 2.800940 7.010848 4.403124 3.497061 0.000000 36 H 7.760230 9.330554 8.029709 5.263593 5.198598 37 H 9.090259 9.370245 9.046094 5.700998 6.825398 38 H 10.980995 10.308091 10.831925 7.061994 8.935437 39 H 9.390427 8.351498 9.764904 4.975082 8.040532 40 H 7.078882 7.175773 7.736587 2.709686 5.586504 41 H 3.358034 5.072410 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190674 6.903739 5.944638 43 H 2.129093 6.970824 3.771633 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352683 7.436745 6.379492 2.562868 3.053879 47 H 4.501120 8.583171 6.690103 3.850252 2.510663 48 H 3.199862 7.605606 5.764098 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942763 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846380 10.143848 7.368280 5.441925 42 H 10.992161 12.208867 13.901601 11.584579 9.481003 43 H 9.604303 11.088618 13.058013 11.499170 9.193479 44 H 5.524528 6.708746 8.680322 7.995861 5.790289 45 H 4.823568 5.486682 7.197599 6.331340 4.286127 46 H 5.803039 6.808353 8.363364 6.283010 3.964159 47 H 5.430687 6.943133 8.821888 7.489605 5.120651 48 H 6.718795 8.075274 9.859770 7.988834 5.621857 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458117931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059712239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2554 454. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000014 0.000003424 0.000001030 2 9 0.000002036 0.000003014 0.000001381 3 9 -0.000001190 -0.000000795 -0.000000452 4 8 -0.000000548 -0.000000710 -0.000000338 5 7 0.000003001 -0.000000817 0.000000600 6 7 0.000003023 -0.000002359 -0.000000101 7 7 0.000004820 -0.000001910 0.000000573 8 7 -0.000000990 0.000000675 -0.000000178 9 7 -0.000003042 -0.000005456 -0.000002367 10 6 0.000003874 -0.000002786 0.000000123 11 6 0.000004219 -0.000000341 0.000000685 12 6 0.000002001 0.000000393 0.000000582 13 6 0.000000271 0.000000555 0.000000305 14 6 -0.000000600 0.000002127 0.000000523 15 6 -0.000002360 0.000002371 0.000000170 16 6 -0.000000637 0.000001913 0.000000497 17 6 -0.000000553 0.000002254 0.000000527 18 6 -0.000000994 0.000000820 0.000000009 19 6 -0.000002514 -0.000004509 -0.000001776 20 6 -0.000001323 -0.000000580 -0.000000419 21 6 -0.000001045 -0.000000584 -0.000000333 22 6 -0.000001452 -0.000001828 -0.000000884 23 6 -0.000002226 -0.000003106 -0.000001456 24 6 -0.000002571 -0.000003106 -0.000001519 25 6 -0.000002068 -0.000001854 -0.000001094 26 6 0.000000460 0.000000819 0.000000362 27 6 -0.000000367 -0.000000119 -0.000000196 28 6 -0.000000290 0.000000104 -0.000000058 29 6 0.000000561 0.000001289 0.000000510 30 6 0.000001340 0.000002319 0.000000901 31 6 0.000001147 0.000002123 0.000000906 32 1 0.000004189 -0.000004170 -0.000000256 33 1 0.000004396 0.000000747 0.000001217 34 1 -0.000000820 -0.000000734 -0.000000416 35 1 0.000000058 0.000003168 0.000000930 36 1 -0.000000277 0.000002608 0.000000708 37 1 -0.000000380 0.000000378 0.000000004 38 1 -0.000001144 -0.000001872 -0.000000799 39 1 -0.000003154 -0.000004087 -0.000001930 40 1 -0.000002437 -0.000001803 -0.000001084 41 1 -0.000001125 -0.000001024 -0.000000551 42 1 0.000000554 0.000001462 0.000000562 43 1 0.000002018 0.000003237 0.000001424 44 1 0.000002547 0.000001528 0.000001030 45 1 0.000001888 -0.000000056 0.000000424 46 1 -0.000002986 0.000001313 -0.000000297 47 1 -0.000002948 0.000003394 0.000000319 48 1 -0.000002348 0.000002565 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005456 RMS 0.000001876 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 0.000000046 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= 4.14D-11 DEPred=-1.03D-12 R=-4.01D+01 Trust test=-4.01D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00190 0.00256 0.00279 0.00350 0.00642 Eigenvalues --- 0.00865 0.01147 0.01404 0.01690 0.01788 Eigenvalues --- 0.01856 0.01874 0.01936 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02233 0.02239 Eigenvalues --- 0.02252 0.02260 0.02268 0.02280 0.02287 Eigenvalues --- 0.02301 0.02310 0.02322 0.02329 0.02507 Eigenvalues --- 0.02594 0.02687 0.03775 0.03812 0.04569 Eigenvalues --- 0.04991 0.05048 0.05384 0.05433 0.05592 Eigenvalues --- 0.05709 0.05943 0.05962 0.06519 0.06833 Eigenvalues --- 0.07718 0.07970 0.08171 0.09618 0.12860 Eigenvalues --- 0.15140 0.15590 0.15807 0.15904 0.15981 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16036 0.16070 0.16176 0.16604 0.17323 Eigenvalues --- 0.19129 0.19376 0.20984 0.22044 0.22255 Eigenvalues --- 0.22883 0.22905 0.23239 0.23855 0.24196 Eigenvalues --- 0.24526 0.24697 0.24837 0.24969 0.25010 Eigenvalues --- 0.25078 0.25617 0.25837 0.25904 0.26930 Eigenvalues --- 0.29490 0.30138 0.30728 0.31250 0.32677 Eigenvalues --- 0.33470 0.34269 0.34647 0.34959 0.35033 Eigenvalues --- 0.35085 0.35163 0.35342 0.35859 0.35951 Eigenvalues --- 0.35960 0.36003 0.36029 0.36048 0.36177 Eigenvalues --- 0.36433 0.36465 0.36622 0.36848 0.38413 Eigenvalues --- 0.39271 0.40473 0.41315 0.42374 0.42904 Eigenvalues --- 0.43279 0.43952 0.46114 0.46226 0.46995 Eigenvalues --- 0.47224 0.47396 0.47689 0.48224 0.48409 Eigenvalues --- 0.48860 0.49580 0.50166 0.51804 0.52668 Eigenvalues --- 0.53429 0.53709 0.54793 0.55954 0.60522 Eigenvalues --- 0.63790 0.67883 1.28690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.92875248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89620226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 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2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.734836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099855 6.702092 2 9 0 -1.709377 11.024734 3.033172 3 9 0 2.316065 9.186788 -0.079991 4 8 0 1.179738 8.318080 4.482426 5 7 0 1.080707 11.283624 4.984210 6 7 0 2.361039 11.070251 5.349744 7 7 0 2.169841 13.016223 4.216806 8 7 0 -0.477955 7.325369 6.511302 9 7 0 3.571147 4.011290 12.033599 10 6 0 2.970057 12.136255 4.868205 11 6 0 0.988174 12.440472 4.307633 12 6 0 0.046257 10.312488 5.238149 13 6 0 0.063993 9.133625 4.235432 14 6 0 -1.255437 8.315251 4.392884 15 6 0 -1.255313 7.085037 3.484849 16 6 0 -1.424478 7.891935 5.821392 17 6 0 -2.169782 7.374163 8.069791 18 6 0 -0.875844 7.028300 7.794871 19 6 0 2.817523 4.523219 11.316910 20 6 0 0.070063 6.386974 8.713324 21 6 0 -0.202957 6.285400 10.081257 22 6 0 0.691545 5.673613 10.937468 23 6 0 1.888498 5.153218 10.435194 24 6 0 2.174733 5.253155 9.071230 25 6 0 1.270527 5.864650 8.222980 26 6 0 0.188454 9.632095 2.808213 27 6 0 1.219094 9.180648 1.990405 28 6 0 1.312093 9.638374 0.689196 29 6 0 0.412587 10.539322 0.150877 30 6 0 -0.617434 11.000290 0.958844 31 6 0 -0.707423 10.540673 2.257235 32 1 0 4.028789 12.286934 4.998425 33 1 0 0.053841 12.812390 3.921317 34 1 0 1.008407 7.866716 5.325726 35 1 0 -2.084544 8.968629 4.122034 36 1 0 -2.727050 7.230053 8.978986 37 1 0 -1.115701 6.699243 10.485772 38 1 0 0.474581 5.601448 11.993179 39 1 0 3.099620 4.850585 8.684538 40 1 0 1.485425 5.937062 7.167367 41 1 0 1.940670 8.479219 2.377256 42 1 0 0.521435 10.872238 -0.870346 43 1 0 -1.345854 11.710558 0.596870 44 1 0 -0.908403 10.830182 5.203840 45 1 0 0.195524 9.918142 6.240522 46 1 0 -0.401507 6.452379 3.719474 47 1 0 -2.168078 6.508982 3.625460 48 1 0 -1.191296 7.382881 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841145 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379989 3.414402 5.618626 3.009327 0.000000 6 N 6.192321 4.683681 5.747302 3.118037 1.348478 7 N 7.487610 4.518335 5.757466 4.808680 2.185640 8 N 2.551289 5.224852 7.397064 2.801742 4.519869 9 N 9.329231 12.572987 13.232538 9.015957 10.429910 10 C 7.357248 5.147808 5.797560 4.234682 2.076074 11 C 6.301015 3.302325 5.621476 4.130541 1.343360 12 C 3.965761 2.907141 5.890827 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753658 3.991416 5.466276 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298882 17 C 1.712432 6.237481 9.477730 4.997945 5.947300 18 C 2.538715 6.272164 8.767029 4.106245 5.462206 19 C 8.172783 11.462235 12.324353 7.987082 9.424580 20 C 3.975968 7.545817 9.497677 4.781323 6.237377 21 C 4.689599 8.625896 10.863447 6.114781 7.253270 22 C 6.060855 9.842602 11.677579 6.992789 8.189320 23 C 6.749916 10.109863 11.270386 6.778948 8.243035 24 C 6.283561 9.211709 9.961842 5.607219 7.366626 25 C 4.971298 7.901924 9.003837 4.474294 6.315928 26 C 5.201629 2.364701 3.614795 2.347822 2.873782 27 C 6.351863 3.614410 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605163 29 C 7.736381 3.611922 2.346460 4.927956 4.935734 30 C 6.827422 2.344307 3.601858 4.779091 4.378074 31 C 5.525184 1.356578 4.054270 3.667802 3.344514 32 H 8.274113 6.195314 6.191497 4.912753 3.114164 33 H 6.218830 2.663354 5.854324 4.667045 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434694 35 H 2.842294 2.356680 6.088511 3.347930 4.015142 36 H 2.443601 7.126568 10.551155 6.055233 6.847532 37 H 4.412085 8.637335 11.384210 6.627958 7.490523 38 H 6.755336 10.698758 12.728203 8.018026 9.043239 39 H 7.106300 9.653212 9.809871 5.776436 7.691062 40 H 4.913039 7.292649 7.985917 3.601610 5.789274 41 H 6.503329 4.498079 2.584499 2.244265 3.924338 42 H 8.760330 4.498581 2.585749 5.967349 5.895578 43 H 7.261575 2.556965 4.498578 5.743262 5.031820 44 H 3.697470 2.321898 6.404436 3.345359 2.051927 45 H 3.620752 3.891052 6.706747 2.572893 2.055823 46 H 4.226038 4.804993 5.412774 2.561888 5.209361 47 H 3.540371 4.577469 6.403791 3.900653 5.932791 48 H 4.648136 3.726063 4.680297 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682915 0.000000 9 N 9.796285 12.006445 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849850 0.000000 11 C 2.201876 1.317602 5.759337 11.722346 2.081982 12 C 2.438211 3.586493 3.289163 9.915043 3.465775 13 C 3.204471 4.416957 2.956870 9.967440 4.226275 14 C 4.645912 5.819164 2.464150 10.010020 5.716712 15 C 5.695416 6.888135 3.133921 10.287067 6.729207 16 C 4.965308 6.461591 1.301107 8.866070 6.183426 17 C 6.448880 8.093866 2.300771 7.744607 7.703611 18 C 5.726554 7.611437 1.376269 6.844332 7.031895 19 C 8.870122 11.088827 6.465763 1.159165 9.978346 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201117 9.237204 3.728504 4.819447 8.454374 22 C 7.945663 10.063130 4.866927 3.500989 9.153869 23 C 7.816417 10.028676 5.071022 2.586543 8.995774 24 C 6.908167 9.155910 4.228955 3.502546 8.104013 25 C 6.045079 8.246405 2.849690 4.821681 7.312726 26 C 3.639753 4.166815 4.413383 11.320062 4.272201 27 C 4.019926 4.535683 5.173059 11.537771 4.481431 28 C 4.987110 4.958793 6.515456 12.863237 5.143186 29 C 5.577326 5.074914 7.181751 13.920875 5.598573 30 C 5.306242 4.737848 6.659901 13.749201 5.426197 31 C 4.388567 4.271640 5.337407 12.510647 4.784026 32 H 2.094071 2.144407 6.871438 10.871494 1.077299 33 H 3.224689 2.146233 6.090831 12.475573 3.139757 34 H 3.477474 5.394076 1.976846 8.150307 4.720843 35 H 5.068264 5.872971 3.315121 10.915809 6.011624 36 H 7.335337 8.951964 3.340207 7.704439 8.568919 37 H 7.587635 9.486778 4.073717 5.620267 8.821087 38 H 8.809186 10.877719 5.824965 3.481229 9.984807 39 H 7.095815 9.354291 4.862772 3.484675 8.225702 40 H 5.515440 7.699919 2.492524 5.633742 6.776450 41 H 3.965582 4.901109 4.926606 10.764097 4.542947 42 H 6.489443 5.761339 8.250320 14.929338 6.365882 43 H 6.061424 5.212370 7.413745 14.637430 6.087085 44 H 3.281489 3.902383 3.765429 10.639984 4.106206 45 H 2.609654 4.194217 2.692465 8.935629 3.808059 46 H 5.622649 7.067052 2.926133 9.532343 6.707718 47 H 6.655165 7.842921 3.442540 10.482078 7.720819 48 H 5.889257 6.796279 4.133884 11.228926 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864375 3.896741 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056487 4.643574 4.773653 3.904013 4.684180 18 C 6.702761 4.262979 4.240908 3.657027 4.327067 19 C 10.731234 8.840073 8.887357 8.883166 9.191957 20 C 7.543068 5.242811 5.253156 4.913390 5.438829 21 C 8.522818 6.303589 6.508250 6.130709 6.727516 22 C 9.478031 7.376841 7.568540 7.321241 7.830958 23 C 9.563559 7.551237 7.590093 7.509480 7.869102 24 C 8.703867 6.694757 6.549673 6.559681 6.806516 25 C 7.658401 5.494663 5.295514 5.201498 5.506278 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006161 3.633793 2.525196 3.555857 3.570383 28 C 4.588002 4.769669 3.793193 4.696825 4.574579 29 C 4.606983 5.105486 4.333715 5.071826 5.082258 30 C 3.983277 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638071 7.567851 33 H 1.077285 2.825529 3.692165 4.707530 5.891261 34 H 4.685740 2.629677 1.919822 2.489250 3.020642 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922935 5.584487 5.823643 4.937168 5.689691 37 H 8.692376 6.476359 6.810627 6.305100 7.012935 38 H 10.300662 8.246683 8.533903 8.253616 8.808249 39 H 9.012318 7.143738 6.881425 7.027711 7.141076 40 H 7.121775 4.993740 4.564507 4.567916 4.731852 41 H 4.508340 3.890294 2.720842 3.782161 3.658526 42 H 5.430348 6.152465 5.413039 6.115313 6.038828 43 H 4.444123 5.043217 4.676257 5.093722 5.453812 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713759 3.016588 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305835 5.195898 4.257795 1.427379 2.791719 24 C 5.520773 4.937242 3.753165 2.447256 2.417287 25 C 4.140117 3.760029 2.478763 3.710126 1.397989 26 C 3.835225 6.192232 5.725316 10.266964 6.739077 27 C 4.829670 7.190744 6.535533 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522131 8.910446 8.509875 12.909589 9.522332 30 C 5.827312 8.131676 7.910421 12.690190 9.049160 31 C 4.498132 6.778723 6.559767 11.432966 7.716138 32 H 7.052050 8.484744 7.715489 10.082941 8.017575 33 H 5.477827 7.192263 7.023136 11.447405 8.015583 34 H 2.482993 4.227693 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775386 5.690977 36 H 3.479251 1.076081 2.206761 6.598115 2.933463 37 H 4.824345 2.720950 2.721536 4.571227 2.155254 38 H 6.851549 5.052539 4.635229 2.666326 3.396783 39 H 6.157506 5.874772 4.619335 2.667608 3.396989 40 H 3.755092 4.029909 2.675846 4.581719 2.143747 41 H 4.850896 7.107877 6.276024 9.815102 6.929821 42 H 7.579455 9.970217 9.581975 13.932382 10.590942 43 H 6.471760 8.679154 8.599748 13.561371 9.809291 44 H 3.046474 4.663564 4.600958 9.540961 5.745953 45 H 2.627850 3.925905 3.451814 7.858104 4.312730 46 H 2.745332 4.785576 4.143132 8.473774 5.016492 47 H 2.699558 4.527761 4.395856 9.378586 5.559723 48 H 3.427598 5.714360 5.376025 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015656 9.055797 9.006738 7.895936 6.684627 27 C 8.710142 9.624320 9.379912 8.153314 7.059992 28 C 10.087052 11.005975 10.743991 9.499094 8.426187 29 C 10.820683 11.836531 11.702803 10.517672 9.367362 30 C 10.277179 11.386828 11.413551 10.326498 9.094332 31 C 8.920602 10.049469 10.131262 9.093690 7.833747 32 H 8.930916 9.494495 9.221128 8.336624 7.697499 33 H 8.978441 10.029715 10.220542 9.389452 8.261702 34 H 5.155874 6.033386 5.851862 4.713790 3.531439 35 H 6.800913 8.063122 8.378449 7.512704 6.140761 36 H 2.911772 4.236148 5.266599 5.286219 4.291444 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292141 9.094447 8.717532 7.434485 6.438754 42 H 11.895438 12.902678 12.743284 11.538736 10.407961 43 H 10.985997 12.145931 12.257746 11.220845 9.958797 44 H 6.703872 7.875565 8.210825 7.454238 6.206404 45 H 5.301589 6.350068 6.570079 5.804505 4.638596 46 H 6.367070 7.341708 7.213379 6.059410 4.839700 47 H 6.751963 7.895615 8.041541 7.077678 5.777228 48 H 7.782840 8.869974 8.853376 7.735714 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156703 5.741494 6.295219 6.289758 33 H 3.372150 4.275019 4.701508 4.417210 3.537027 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235220 8.259367 9.530755 9.937006 9.109767 37 H 8.321499 9.153136 10.512163 11.130674 10.464685 38 H 10.034520 10.649904 12.032382 12.830688 12.332743 39 H 8.115967 8.191290 9.489134 10.602133 10.550910 40 H 5.859831 6.114958 7.463005 8.459486 8.282756 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613790 4.719065 5.486414 5.324584 47 H 3.996870 4.613473 5.525063 5.914067 5.448595 48 H 2.664277 3.040383 3.797228 4.216028 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917085 4.151684 0.000000 34 H 4.416984 5.363595 5.229077 0.000000 35 H 2.800939 7.010852 4.403121 3.497060 0.000000 36 H 7.760221 9.330502 8.029686 5.263582 5.198600 37 H 9.090219 9.370114 9.046019 5.700956 6.825388 38 H 10.980969 10.307992 10.831882 7.061965 8.935432 39 H 9.390468 8.351650 9.765008 4.975122 8.040539 40 H 7.078927 7.175923 7.736692 2.709751 5.586513 41 H 3.358034 5.072421 4.971983 3.152419 4.414309 42 H 3.376654 6.981788 5.190652 6.903739 5.944638 43 H 2.129093 6.970845 3.771621 6.532973 4.526656 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388719 3.253963 46 H 4.352686 7.436751 6.379484 2.562860 3.053879 47 H 4.501120 8.583176 6.690097 3.850247 2.510662 48 H 3.199863 7.605616 5.764088 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269055 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300686 4.942763 4.289724 0.000000 40 H 4.764319 4.284692 4.941954 2.467360 0.000000 41 H 8.181129 8.846341 10.143814 7.368307 5.441964 42 H 10.992157 12.208829 13.901572 11.584608 9.481037 43 H 9.604295 11.088580 13.057988 11.499210 9.193520 44 H 5.524504 6.708684 8.680290 7.995942 5.790378 45 H 4.823531 5.486599 7.197554 6.331439 4.286244 46 H 5.803050 6.808362 8.363361 6.282952 3.964092 47 H 5.430712 6.943168 8.821904 7.489538 5.120574 48 H 6.718808 8.075281 9.859768 7.988791 5.621812 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375711 6.438433 6.187963 4.650316 4.327082 47 H 4.724580 6.817899 6.074931 4.769783 4.903828 48 H 3.318898 5.105523 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459212788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060807061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000018 0.000017 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2565 2453. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000152 0.000003393 0.000000959 2 9 0.000002138 0.000003006 0.000001320 3 9 -0.000000957 -0.000000904 -0.000000633 4 8 -0.000000531 -0.000000724 -0.000000346 5 7 0.000003044 -0.000000629 0.000000203 6 7 0.000002788 -0.000002297 0.000000168 7 7 0.000004778 -0.000001752 0.000000529 8 7 -0.000001121 0.000000621 0.000000148 9 7 -0.000002953 -0.000005494 -0.000002266 10 6 0.000004097 -0.000002939 -0.000000051 11 6 0.000004038 -0.000000601 0.000001041 12 6 0.000001959 0.000000310 0.000000522 13 6 0.000000239 0.000000783 0.000000113 14 6 -0.000000579 0.000002134 0.000000456 15 6 -0.000002336 0.000002436 0.000000189 16 6 -0.000000512 0.000001927 0.000000423 17 6 -0.000000268 0.000002159 0.000000532 18 6 -0.000000834 0.000000734 0.000000102 19 6 -0.000002607 -0.000004466 -0.000001902 20 6 -0.000001416 -0.000000520 -0.000000591 21 6 -0.000000989 -0.000000599 -0.000000568 22 6 -0.000001507 -0.000001863 -0.000000870 23 6 -0.000002229 -0.000003095 -0.000001436 24 6 -0.000002533 -0.000003044 -0.000001557 25 6 -0.000002300 -0.000001737 -0.000000962 26 6 0.000000227 0.000000993 0.000000352 27 6 -0.000000464 -0.000000112 -0.000000017 28 6 -0.000000543 0.000000234 0.000000055 29 6 0.000000503 0.000001363 0.000000470 30 6 0.000001352 0.000002228 0.000001127 31 6 0.000001360 0.000001960 0.000000846 32 1 0.000004228 -0.000004134 -0.000000276 33 1 0.000004512 0.000000718 0.000001279 34 1 -0.000000813 -0.000000793 -0.000000376 35 1 0.000000041 0.000003141 0.000000959 36 1 -0.000000320 0.000002651 0.000000717 37 1 -0.000000410 0.000000304 0.000000040 38 1 -0.000001165 -0.000001910 -0.000000814 39 1 -0.000003129 -0.000004046 -0.000001921 40 1 -0.000002373 -0.000001775 -0.000001062 41 1 -0.000001077 -0.000001070 -0.000000580 42 1 0.000000553 0.000001454 0.000000567 43 1 0.000002044 0.000003225 0.000001414 44 1 0.000002613 0.000001517 0.000001034 45 1 0.000001920 -0.000000028 0.000000399 46 1 -0.000002989 0.000001309 -0.000000288 47 1 -0.000002969 0.000003370 0.000000323 48 1 -0.000002360 0.000002564 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005494 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000057 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= -7.82D-11 DEPred=-2.73D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00216 0.00302 0.00347 0.00650 Eigenvalues --- 0.00869 0.01150 0.01411 0.01690 0.01790 Eigenvalues --- 0.01857 0.01882 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02267 0.02280 0.02286 Eigenvalues --- 0.02300 0.02312 0.02322 0.02334 0.02523 Eigenvalues --- 0.02609 0.02708 0.03773 0.03810 0.04575 Eigenvalues --- 0.05003 0.05087 0.05416 0.05436 0.05593 Eigenvalues --- 0.05709 0.05849 0.05997 0.06522 0.06898 Eigenvalues --- 0.07722 0.08125 0.08162 0.09612 0.12871 Eigenvalues --- 0.15266 0.15573 0.15827 0.15907 0.15977 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16038 0.16076 0.16182 0.16592 0.17334 Eigenvalues --- 0.19127 0.19374 0.21092 0.22044 0.22215 Eigenvalues --- 0.22881 0.22912 0.23273 0.23856 0.24189 Eigenvalues --- 0.24545 0.24715 0.24836 0.24976 0.25009 Eigenvalues --- 0.25087 0.25664 0.25888 0.25956 0.26943 Eigenvalues --- 0.29476 0.30251 0.30721 0.31294 0.32725 Eigenvalues --- 0.33468 0.34201 0.34660 0.34959 0.35029 Eigenvalues --- 0.35086 0.35161 0.35344 0.35862 0.35951 Eigenvalues --- 0.35963 0.36006 0.36027 0.36050 0.36176 Eigenvalues --- 0.36454 0.36469 0.36612 0.36958 0.38476 Eigenvalues --- 0.39279 0.40594 0.41355 0.42417 0.42900 Eigenvalues --- 0.43256 0.44001 0.46120 0.46228 0.46978 Eigenvalues --- 0.47229 0.47412 0.47733 0.48212 0.48353 Eigenvalues --- 0.48852 0.49604 0.50197 0.51879 0.52724 Eigenvalues --- 0.53465 0.53708 0.54844 0.55931 0.60526 Eigenvalues --- 0.63852 0.67892 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.96109206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50044 0.49956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 -0.00000 0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89643 A38 1.89457 -0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09802 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 -0.00000 -0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 -0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 -0.00000 -0.00000 0.00544 D4 -3.11884 -0.00000 -0.00000 -0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 -0.00000 0.00000 -0.00000 1.22531 D6 -0.87093 -0.00000 -0.00000 0.00000 -0.00000 -0.87093 D7 -2.95283 0.00000 -0.00000 0.00000 -0.00000 -2.95284 D8 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D9 3.07648 -0.00000 -0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D11 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 0.00000 0.00000 -3.07246 D13 0.08080 0.00000 0.00000 0.00000 0.00000 0.08080 D14 -1.36252 0.00000 0.00000 -0.00000 0.00000 -1.36252 D15 2.78243 -0.00000 0.00000 -0.00000 0.00000 2.78244 D16 0.73453 -0.00000 0.00000 -0.00000 0.00000 0.73454 D17 1.69333 0.00000 0.00001 -0.00000 0.00000 1.69333 D18 -0.44491 0.00000 0.00001 -0.00000 0.00000 -0.44490 D19 -2.49281 0.00000 0.00001 -0.00000 0.00000 -2.49280 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D23 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D24 0.00609 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.289693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901358 8.099843 6.702088 2 9 0 -1.709370 11.024743 3.033180 3 9 0 2.316050 9.186778 -0.079999 4 8 0 1.179735 8.318071 4.482420 5 7 0 1.080719 11.283617 4.984207 6 7 0 2.361053 11.070235 5.349731 7 7 0 2.169856 13.016213 4.216803 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571153 4.011313 12.033607 10 6 0 2.970074 12.136238 4.868191 11 6 0 0.988188 12.440468 4.307637 12 6 0 0.046266 10.312484 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255440 8.315256 4.392886 15 6 0 -1.255325 7.085043 3.484849 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169789 7.374150 8.069787 18 6 0 -0.875848 7.028297 7.794871 19 6 0 2.817527 4.523237 11.316917 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202979 6.285364 10.081252 22 6 0 0.691525 5.673582 10.937464 23 6 0 1.888500 5.153230 10.435199 24 6 0 2.174754 5.253204 9.071242 25 6 0 1.270546 5.864692 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180642 1.990400 28 6 0 1.312083 9.638369 0.689192 29 6 0 0.412581 10.539323 0.150877 30 6 0 -0.617434 11.000296 0.958848 31 6 0 -0.707421 10.540678 2.257239 32 1 0 4.028807 12.286910 4.998404 33 1 0 0.053853 12.812393 3.921330 34 1 0 1.008404 7.866710 5.325722 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727060 7.230036 8.978980 37 1 0 -1.115741 6.699172 10.485761 38 1 0 0.474546 5.601389 11.993170 39 1 0 3.099658 4.850666 8.684556 40 1 0 1.485460 5.937132 7.167382 41 1 0 1.940660 8.479209 2.377248 42 1 0 0.521428 10.872240 -0.870346 43 1 0 -1.345851 11.710568 0.596878 44 1 0 -0.908391 10.830183 5.203845 45 1 0 0.195536 9.918137 6.240521 46 1 0 -0.401522 6.452381 3.719469 47 1 0 -2.168092 6.508992 3.625462 48 1 0 -1.191311 7.382889 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841154 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380007 3.414399 5.618626 3.009327 0.000000 6 N 6.192340 4.683676 5.747296 3.118036 1.348478 7 N 7.487627 4.518331 5.757469 4.808683 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519865 9 N 9.329232 12.572980 13.232543 9.015957 10.429895 10 C 7.357267 5.147803 5.797555 4.234682 2.076074 11 C 6.301031 3.302322 5.621483 4.130544 1.343359 12 C 3.965777 2.907140 5.890827 2.415277 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789802 2.436822 3.823411 15 C 3.753648 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477732 4.997950 5.947314 18 C 2.538716 6.272165 8.767032 4.106248 5.462210 19 C 8.172784 11.462229 12.324358 7.987082 9.424567 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625906 10.863459 6.114794 7.253294 22 C 6.060854 9.842608 11.677591 6.992801 8.189336 23 C 6.749917 10.109858 11.270390 6.778948 8.243025 24 C 6.283563 9.211693 9.961837 5.607206 7.366590 25 C 4.971300 7.901909 9.003831 4.474280 6.315892 26 C 5.201633 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661219 28 C 7.501671 4.067615 1.342959 4.018617 4.605162 29 C 7.736383 3.611922 2.346460 4.927956 4.935732 30 C 6.827426 2.344307 3.601858 4.779091 4.378072 31 C 5.525189 1.356578 4.054270 3.667802 3.344512 32 H 8.274132 6.195308 6.191488 4.912752 3.114164 33 H 6.218844 2.663354 5.854336 4.667050 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551157 6.055239 6.847548 37 H 4.412084 8.637357 11.384229 6.627982 7.490572 38 H 6.755335 10.698771 12.728220 8.018044 9.043270 39 H 7.106301 9.653188 9.809859 5.776413 7.691004 40 H 4.913042 7.292623 7.985901 3.601577 5.789211 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261579 2.556965 4.498578 5.743262 5.031818 44 H 3.697487 2.321898 6.404437 3.345359 2.051927 45 H 3.620772 3.891052 6.706746 2.572892 2.055824 46 H 4.226030 4.804993 5.412771 2.561887 5.209361 47 H 3.540355 4.577470 6.403789 3.900653 5.932791 48 H 4.648127 3.726063 4.680296 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682911 0.000000 9 N 9.796271 12.006427 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849834 0.000000 11 C 2.201876 1.317602 5.759333 11.722328 2.081982 12 C 2.438211 3.586493 3.289158 9.915030 3.465775 13 C 3.204469 4.416958 2.956869 9.967436 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133927 10.287078 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448898 8.093880 2.300771 7.744608 7.703628 18 C 5.726561 7.611441 1.376269 6.844333 7.031901 19 C 8.870111 11.088812 6.465764 1.159165 9.978333 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201148 9.237231 3.728506 4.819447 8.454407 22 C 7.945687 10.063150 4.866929 3.500990 9.153894 23 C 7.816408 10.028665 5.071023 2.586543 8.995765 24 C 6.908126 9.155868 4.228953 3.502546 8.103970 25 C 6.045039 8.246366 2.849688 4.821681 7.312685 26 C 3.639748 4.166816 4.413383 11.320060 4.272197 27 C 4.019920 4.535685 5.173060 11.537772 4.481427 28 C 4.987104 4.958794 6.515457 12.863239 5.143181 29 C 5.577320 5.074913 7.181752 13.920875 5.598567 30 C 5.306236 4.737845 6.659901 13.749198 5.426190 31 C 4.388562 4.271638 5.337406 12.510643 4.784020 32 H 2.094071 2.144406 6.871435 10.871478 1.077299 33 H 3.224688 2.146233 6.090826 12.475554 3.139757 34 H 3.477471 5.394076 1.976846 8.150306 4.720842 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335357 8.951982 3.340207 7.704441 8.568940 37 H 7.587693 9.486833 4.073721 5.620266 8.821148 38 H 8.809227 10.877757 5.824967 3.481229 9.984851 39 H 7.095747 9.354224 4.862769 3.484676 8.225630 40 H 5.515366 7.699851 2.492520 5.633741 6.776376 41 H 3.965578 4.901112 4.926608 10.764101 4.542945 42 H 6.489436 5.761338 8.250320 14.929338 6.365875 43 H 6.061417 5.212366 7.413745 14.637426 6.087078 44 H 3.281489 3.902382 3.765423 10.639970 4.106206 45 H 2.609655 4.194217 2.692459 8.935614 3.808060 46 H 5.622646 7.067052 2.926141 9.532358 6.707716 47 H 6.655163 7.842921 3.442547 10.482092 7.720817 48 H 5.889253 6.796278 4.133889 11.228938 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643585 4.773659 3.904013 4.684175 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731218 8.840061 8.887354 8.883168 9.191968 20 C 7.543065 5.242808 5.253156 4.913391 5.438834 21 C 8.522841 6.303607 6.508262 6.130713 6.727515 22 C 9.478046 7.376853 7.568549 7.321244 7.830959 23 C 9.563546 7.551228 7.590091 7.509481 7.869111 24 C 8.703829 6.694728 6.549660 6.559681 6.806532 25 C 7.658365 5.494633 5.295499 5.201497 5.506294 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006166 3.633793 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384747 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825529 3.692169 4.707532 5.891265 34 H 4.685741 2.629675 1.919822 2.489251 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922949 5.584500 5.823648 4.937168 5.689684 37 H 8.692423 6.476396 6.810650 6.305106 7.012928 38 H 10.300692 8.246705 8.533918 8.253620 8.808247 39 H 9.012259 7.143695 6.881402 7.027709 7.141097 40 H 7.121713 4.993688 4.564478 4.567913 4.731877 41 H 4.508346 3.890294 2.720842 3.782160 3.658524 42 H 5.430351 6.152465 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266962 6.739078 27 C 4.829670 7.190747 6.535536 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890310 8.746479 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690187 9.049160 31 C 4.498133 6.778727 6.559768 11.432962 7.716137 32 H 7.052053 8.484763 7.715496 10.082928 8.017578 33 H 5.477828 7.192272 7.023136 11.447389 8.015577 34 H 2.482993 4.227698 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721536 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619336 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561368 9.809290 44 H 3.046475 4.663573 4.600958 9.540948 5.745948 45 H 2.627853 3.925920 3.451817 7.858090 4.312726 46 H 2.745332 4.785572 4.143135 8.473788 5.016499 47 H 2.699557 4.527752 4.395856 9.378599 5.559728 48 H 3.427598 5.714355 5.376026 10.151402 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006737 7.895924 6.684614 27 C 8.710154 9.624331 9.379914 8.153306 7.059983 28 C 10.087063 11.005985 10.743993 9.499087 8.426179 29 C 10.820694 11.836541 11.702803 10.517663 9.367353 30 C 10.277189 11.386836 11.413550 10.326487 9.094321 31 C 8.920613 10.049477 10.131260 9.093677 7.833734 32 H 8.930952 9.494525 9.221120 8.336579 7.697457 33 H 8.978458 10.029725 10.220528 9.389418 8.261669 34 H 5.155887 6.033397 5.851863 4.713779 3.531425 35 H 6.800916 8.063123 8.378448 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717535 7.434478 6.438746 42 H 11.895448 12.902688 12.743285 11.538727 10.407953 43 H 10.986007 12.145939 12.257743 11.220832 9.958785 44 H 6.703886 7.875573 8.210814 7.454210 6.206376 45 H 5.301610 6.350080 6.570067 5.804471 4.638561 46 H 6.367071 7.341711 7.213391 6.059430 4.839720 47 H 6.751956 7.895613 8.041552 7.077701 5.777251 48 H 7.782840 8.869977 8.853386 7.735729 6.466107 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741486 6.295209 6.289749 33 H 3.372158 4.275029 4.701519 4.417221 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321521 9.153156 10.512183 11.130694 10.464705 38 H 10.034535 10.649920 12.032398 12.830703 12.332757 39 H 8.115946 8.191273 9.489118 10.602116 10.550890 40 H 5.859807 6.114937 7.462986 8.459467 8.282735 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125091 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363594 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760225 9.330525 8.029696 5.263587 5.198599 37 H 9.090240 9.370180 9.046059 5.700978 6.825394 38 H 10.980983 10.308042 10.831906 7.061980 8.935435 39 H 9.390447 8.351572 9.764955 4.975101 8.040535 40 H 7.078903 7.175846 7.736638 2.709717 5.586508 41 H 3.358034 5.072416 4.971993 3.152420 4.414309 42 H 3.376654 6.981778 5.190662 6.903739 5.944638 43 H 2.129093 6.970836 3.771627 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711528 2.388716 3.253964 46 H 4.352685 7.436748 6.379488 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850249 2.510662 48 H 3.199863 7.605611 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143831 7.368292 5.441943 42 H 10.992159 12.208849 13.901587 11.584592 9.481019 43 H 9.604298 11.088600 13.058002 11.499189 9.193499 44 H 5.524515 6.708717 8.680308 7.995901 5.790332 45 H 4.823548 5.486642 7.197578 6.331389 4.286184 46 H 5.803045 6.808357 8.363361 6.282980 3.964125 47 H 5.430701 6.943150 8.821895 7.489571 5.120612 48 H 6.718802 8.075277 9.859768 7.988811 5.621833 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650316 4.327083 47 H 4.724578 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458986995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060581280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3452 3310. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000033 0.000003415 0.000000982 2 9 0.000002063 0.000003018 0.000001362 3 9 -0.000001137 -0.000000822 -0.000000495 4 8 -0.000000580 -0.000000724 -0.000000339 5 7 0.000003026 -0.000000731 0.000000449 6 7 0.000002954 -0.000002318 0.000000012 7 7 0.000004757 -0.000001782 0.000000565 8 7 -0.000001043 0.000000676 -0.000000078 9 7 -0.000002978 -0.000005502 -0.000002297 10 6 0.000003980 -0.000002932 0.000000056 11 6 0.000004141 -0.000000426 0.000000797 12 6 0.000001939 0.000000367 0.000000579 13 6 0.000000320 0.000000676 0.000000266 14 6 -0.000000613 0.000002103 0.000000512 15 6 -0.000002328 0.000002359 0.000000153 16 6 -0.000000629 0.000001958 0.000000421 17 6 -0.000000423 0.000002206 0.000000546 18 6 -0.000000989 0.000000788 0.000000064 19 6 -0.000002683 -0.000004390 -0.000001955 20 6 -0.000001359 -0.000000549 -0.000000496 21 6 -0.000000983 -0.000000623 -0.000000350 22 6 -0.000001374 -0.000001881 -0.000000898 23 6 -0.000002229 -0.000003102 -0.000001438 24 6 -0.000002573 -0.000003098 -0.000001441 25 6 -0.000002084 -0.000001854 -0.000000999 26 6 0.000000402 0.000000857 0.000000337 27 6 -0.000000426 -0.000000098 -0.000000139 28 6 -0.000000336 0.000000117 -0.000000018 29 6 0.000000551 0.000001302 0.000000485 30 6 0.000001327 0.000002308 0.000000959 31 6 0.000001239 0.000002039 0.000000937 32 1 0.000004207 -0.000004155 -0.000000267 33 1 0.000004454 0.000000720 0.000001235 34 1 -0.000000799 -0.000000740 -0.000000413 35 1 0.000000054 0.000003161 0.000000946 36 1 -0.000000299 0.000002617 0.000000708 37 1 -0.000000408 0.000000357 0.000000013 38 1 -0.000001153 -0.000001886 -0.000000845 39 1 -0.000003172 -0.000004053 -0.000001919 40 1 -0.000002415 -0.000001786 -0.000001092 41 1 -0.000001115 -0.000001034 -0.000000568 42 1 0.000000554 0.000001463 0.000000558 43 1 0.000002018 0.000003245 0.000001414 44 1 0.000002612 0.000001500 0.000001037 45 1 0.000001889 -0.000000040 0.000000407 46 1 -0.000003004 0.000001321 -0.000000300 47 1 -0.000002964 0.000003382 0.000000322 48 1 -0.000002357 0.000002567 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005502 RMS 0.000001875 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 0.000000014 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 3.46D-11 DEPred=-2.29D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00231 0.00287 0.00344 0.00646 Eigenvalues --- 0.00866 0.01147 0.01407 0.01690 0.01791 Eigenvalues --- 0.01857 0.01875 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02235 0.02239 Eigenvalues --- 0.02253 0.02260 0.02268 0.02280 0.02288 Eigenvalues --- 0.02301 0.02311 0.02322 0.02331 0.02513 Eigenvalues --- 0.02602 0.02694 0.03773 0.03810 0.04569 Eigenvalues --- 0.04996 0.05059 0.05394 0.05437 0.05590 Eigenvalues --- 0.05709 0.05923 0.05965 0.06526 0.06847 Eigenvalues --- 0.07728 0.08009 0.08171 0.09610 0.12865 Eigenvalues --- 0.15150 0.15583 0.15826 0.15905 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16039 0.16073 0.16182 0.16606 0.17351 Eigenvalues --- 0.19140 0.19373 0.21042 0.22044 0.22243 Eigenvalues --- 0.22888 0.22900 0.23257 0.23855 0.24195 Eigenvalues --- 0.24555 0.24724 0.24859 0.24974 0.25012 Eigenvalues --- 0.25084 0.25638 0.25880 0.25912 0.26968 Eigenvalues --- 0.29496 0.30202 0.30733 0.31250 0.32724 Eigenvalues --- 0.33474 0.34253 0.34655 0.34960 0.35032 Eigenvalues --- 0.35083 0.35162 0.35343 0.35860 0.35951 Eigenvalues --- 0.35957 0.36003 0.36028 0.36049 0.36179 Eigenvalues --- 0.36446 0.36466 0.36626 0.36892 0.38525 Eigenvalues --- 0.39282 0.40552 0.41312 0.42404 0.42907 Eigenvalues --- 0.43298 0.43960 0.46116 0.46209 0.46995 Eigenvalues --- 0.47210 0.47375 0.47687 0.48232 0.48345 Eigenvalues --- 0.48853 0.49636 0.50189 0.51798 0.52692 Eigenvalues --- 0.53445 0.53714 0.54822 0.55949 0.60536 Eigenvalues --- 0.63839 0.67899 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.00142595D-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= 1.95095239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.149918D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099849 6.702090 2 9 0 -1.709372 11.024740 3.033177 3 9 0 2.316055 9.186781 -0.079996 4 8 0 1.179737 8.318075 4.482423 5 7 0 1.080715 11.283620 4.984207 6 7 0 2.361047 11.070243 5.349736 7 7 0 2.169850 13.016218 4.216803 8 7 0 -0.477956 7.325373 6.511304 9 7 0 3.571150 4.011302 12.033603 10 6 0 2.970067 12.136246 4.868195 11 6 0 0.988182 12.440470 4.307635 12 6 0 0.046263 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315254 4.392886 15 6 0 -1.255320 7.085040 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169786 7.374157 8.069790 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817525 4.523228 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285376 10.081254 22 6 0 0.691531 5.673591 10.937465 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174747 5.253186 9.071238 25 6 0 1.270539 5.864677 8.222987 26 6 0 0.188453 9.632094 2.808213 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638370 0.689193 29 6 0 0.412583 10.539322 0.150877 30 6 0 -0.617435 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028800 12.286921 4.998411 33 1 0 0.053848 12.812392 3.921323 34 1 0 1.008406 7.866713 5.325724 35 1 0 -2.084544 8.968634 4.122038 36 1 0 -2.727056 7.230045 8.978983 37 1 0 -1.115727 6.699196 10.485766 38 1 0 0.474557 5.601407 11.993173 39 1 0 3.099644 4.850637 8.684549 40 1 0 1.485448 5.937108 7.167377 41 1 0 1.940664 8.479213 2.377251 42 1 0 0.521430 10.872237 -0.870347 43 1 0 -1.345853 11.710563 0.596875 44 1 0 -0.908395 10.830183 5.203843 45 1 0 0.195532 9.918140 6.240521 46 1 0 -0.401515 6.452381 3.719472 47 1 0 -2.168086 6.508988 3.625462 48 1 0 -1.191304 7.382885 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379999 3.414400 5.618626 3.009327 0.000000 6 N 6.192332 4.683678 5.747299 3.118037 1.348478 7 N 7.487620 4.518332 5.757469 4.808682 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329232 12.572983 13.232541 9.015957 10.429903 10 C 7.357259 5.147805 5.797558 4.234682 2.076074 11 C 6.301024 3.302323 5.621481 4.130543 1.343359 12 C 3.965770 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753652 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997948 5.947308 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324356 7.987082 9.424574 20 C 3.975968 7.545816 9.497679 4.781324 6.237377 21 C 4.689598 8.625903 10.863455 6.114790 7.253288 22 C 6.060855 9.842607 11.677587 6.992797 8.189333 23 C 6.749917 10.109860 11.270389 6.778949 8.243031 24 C 6.283562 9.211699 9.961839 5.607211 7.366605 25 C 4.971299 7.901914 9.003833 4.474285 6.315906 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935733 30 C 6.827424 2.344307 3.601858 4.779091 4.378073 31 C 5.525187 1.356578 4.054270 3.667802 3.344513 32 H 8.274124 6.195310 6.191493 4.912753 3.114164 33 H 6.218838 2.663353 5.854331 4.667048 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055237 6.847542 37 H 4.412085 8.637350 11.384223 6.627974 7.490557 38 H 6.755335 10.698767 12.728214 8.018038 9.043261 39 H 7.106301 9.653196 9.809863 5.776421 7.691026 40 H 4.913041 7.292632 7.985907 3.601589 5.789234 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261577 2.556965 4.498578 5.743262 5.031819 44 H 3.697480 2.321898 6.404437 3.345359 2.051927 45 H 3.620764 3.891052 6.706746 2.572892 2.055823 46 H 4.226033 4.804993 5.412772 2.561888 5.209361 47 H 3.540362 4.577470 6.403789 3.900653 5.932791 48 H 4.648130 3.726064 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796278 12.006437 7.607504 0.000000 10 C 1.318768 1.356101 6.142733 10.849843 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226274 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093874 2.300771 7.744608 7.703622 18 C 5.726559 7.611440 1.376269 6.844332 7.031899 19 C 8.870117 11.088821 6.465763 1.159165 9.978341 20 C 6.204461 8.280984 2.455568 5.378260 7.499945 21 C 7.201139 9.237224 3.728506 4.819447 8.454397 22 C 7.945681 10.063145 4.866928 3.500989 9.153888 23 C 7.816413 10.028672 5.071023 2.586543 8.995770 24 C 6.908142 9.155885 4.228954 3.502546 8.103987 25 C 6.045055 8.246381 2.849689 4.821681 7.312701 26 C 3.639750 4.166815 4.413383 11.320061 4.272199 27 C 4.019923 4.535685 5.173060 11.537772 4.481429 28 C 4.987107 4.958794 6.515457 12.863239 5.143184 29 C 5.577323 5.074914 7.181752 13.920876 5.598570 30 C 5.306239 4.737847 6.659901 13.749200 5.426193 31 C 4.388564 4.271639 5.337407 12.510645 4.784023 32 H 2.094071 2.144407 6.871437 10.871488 1.077299 33 H 3.224688 2.146233 6.090828 12.475563 3.139757 34 H 3.477473 5.394076 1.976846 8.150307 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335349 8.951975 3.340207 7.704440 8.568932 37 H 7.587674 9.486816 4.073720 5.620266 8.821129 38 H 8.809214 10.877747 5.824966 3.481229 9.984838 39 H 7.095773 9.354250 4.862770 3.484676 8.225657 40 H 5.515393 7.699876 2.492521 5.633741 6.776403 41 H 3.965580 4.901111 4.926607 10.764100 4.542947 42 H 6.489440 5.761339 8.250320 14.929339 6.365878 43 H 6.061420 5.212368 7.413745 14.637428 6.087081 44 H 3.281489 3.902382 3.765425 10.639976 4.106206 45 H 2.609654 4.194217 2.692462 8.935621 3.808060 46 H 5.622647 7.067052 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889255 6.796279 4.133887 11.228932 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643580 4.773657 3.904013 4.684177 18 C 6.702763 4.262981 4.240909 3.657028 4.327068 19 C 10.731226 8.840067 8.887356 8.883167 9.191963 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522835 6.303602 6.508259 6.130712 6.727515 22 C 9.478043 7.376850 7.568546 7.321243 7.830958 23 C 9.563553 7.551233 7.590092 7.509480 7.869106 24 C 8.703844 6.694739 6.549665 6.559681 6.806525 25 C 7.658379 5.494644 5.295505 5.201497 5.506287 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555856 3.570382 28 C 4.588005 4.769669 3.793192 4.696824 4.574578 29 C 4.606985 5.105486 4.333715 5.071825 5.082257 30 C 3.983277 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685741 2.629676 1.919822 2.489250 3.020643 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922943 5.584495 5.823646 4.937168 5.689687 37 H 8.692408 6.476385 6.810643 6.305105 7.012930 38 H 10.300684 8.246699 8.533914 8.253619 8.808247 39 H 9.012282 7.143711 6.881410 7.027709 7.141089 40 H 7.121735 4.993707 4.564488 4.567914 4.731867 41 H 4.508344 3.890294 2.720842 3.782161 3.658525 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484756 7.715494 10.082936 8.017578 33 H 5.477828 7.192268 7.023136 11.447397 8.015580 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874774 4.619336 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471761 8.679156 8.599749 13.561370 9.809291 44 H 3.046474 4.663569 4.600958 9.540954 5.745950 45 H 2.627852 3.925914 3.451817 7.858097 4.312729 46 H 2.745332 4.785573 4.143133 8.473781 5.016496 47 H 2.699557 4.527755 4.395856 9.378592 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710150 9.624328 9.379914 8.153309 7.059986 28 C 10.087060 11.005982 10.743992 9.499089 8.426182 29 C 10.820691 11.836538 11.702804 10.517666 9.367356 30 C 10.277186 11.386834 11.413551 10.326491 9.094325 31 C 8.920610 10.049475 10.131261 9.093682 7.833739 32 H 8.930942 9.494517 9.221125 8.336597 7.697474 33 H 8.978454 10.029724 10.220535 9.389431 8.261682 34 H 5.155883 6.033394 5.851863 4.713783 3.531430 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292150 9.094455 8.717535 7.434481 6.438749 42 H 11.895445 12.902685 12.743285 11.538730 10.407956 43 H 10.986004 12.145937 12.257745 11.220837 9.958789 44 H 6.703882 7.875572 8.210819 7.454221 6.206387 45 H 5.301604 6.350078 6.570073 5.804484 4.638574 46 H 6.367070 7.341709 7.213385 6.059422 4.839712 47 H 6.751957 7.895612 8.041546 7.077691 5.777241 48 H 7.782840 8.869975 8.853381 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741490 6.295214 6.289753 33 H 3.372154 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530757 9.937007 9.109768 37 H 8.321514 9.153150 10.512176 11.130688 10.464699 38 H 10.034530 10.649915 12.032393 12.830699 12.332753 39 H 8.115954 8.191279 9.489124 10.602122 10.550898 40 H 5.859815 6.114944 7.462993 8.459473 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719063 5.486412 5.324583 47 H 3.996869 4.613471 5.525062 5.914067 5.448595 48 H 2.664277 3.040382 3.797227 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151684 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800940 7.010851 4.403122 3.497060 0.000000 36 H 7.760223 9.330516 8.029692 5.263585 5.198599 37 H 9.090234 9.370159 9.046047 5.700971 6.825393 38 H 10.980979 10.308027 10.831900 7.061975 8.935435 39 H 9.390454 8.351602 9.764975 4.975108 8.040536 40 H 7.078911 7.175874 7.736657 2.709729 5.586509 41 H 3.358034 5.072419 4.971989 3.152420 4.414308 42 H 3.376654 6.981783 5.190658 6.903739 5.944637 43 H 2.129093 6.970839 3.771624 6.532973 4.526657 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352685 7.436749 6.379486 2.562861 3.053879 47 H 4.501120 8.583174 6.690099 3.850247 2.510662 48 H 3.199863 7.605613 5.764091 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846355 10.143825 7.368297 5.441950 42 H 10.992158 12.208843 13.901583 11.584597 9.481025 43 H 9.604297 11.088594 13.057998 11.499196 9.193506 44 H 5.524510 6.708707 8.680303 7.995916 5.790348 45 H 4.823541 5.486629 7.197572 6.331408 4.286205 46 H 5.803047 6.808358 8.363360 6.282968 3.964112 47 H 5.430705 6.943155 8.821896 7.489557 5.120597 48 H 6.718804 8.075278 9.859767 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650316 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318897 5.105521 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458873836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060468116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2390 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 0.000000080 0.000003340 0.000000988 2 9 0.000002037 0.000003041 0.000001382 3 9 -0.000001177 -0.000000807 -0.000000473 4 8 -0.000000584 -0.000000727 -0.000000353 5 7 0.000003006 -0.000000776 0.000000446 6 7 0.000003094 -0.000002316 0.000000028 7 7 0.000004760 -0.000001852 0.000000562 8 7 -0.000000962 0.000000721 -0.000000251 9 7 -0.000003069 -0.000005418 -0.000002381 10 6 0.000003907 -0.000002935 0.000000047 11 6 0.000004195 -0.000000247 0.000000795 12 6 0.000001886 0.000000274 0.000000560 13 6 0.000000327 0.000000647 0.000000279 14 6 -0.000000620 0.000002079 0.000000578 15 6 -0.000002332 0.000002381 0.000000174 16 6 -0.000000721 0.000002007 0.000000387 17 6 -0.000000523 0.000002243 0.000000512 18 6 -0.000001106 0.000000778 0.000000230 19 6 -0.000002371 -0.000004620 -0.000001670 20 6 -0.000001340 -0.000000560 -0.000000510 21 6 -0.000001026 -0.000000644 -0.000000286 22 6 -0.000001486 -0.000001866 -0.000000883 23 6 -0.000002349 -0.000003017 -0.000001541 24 6 -0.000002523 -0.000003064 -0.000001525 25 6 -0.000002037 -0.000001843 -0.000001044 26 6 0.000000475 0.000000804 0.000000358 27 6 -0.000000402 -0.000000099 -0.000000204 28 6 -0.000000334 0.000000099 0.000000019 29 6 0.000000610 0.000001268 0.000000469 30 6 0.000001339 0.000002336 0.000000881 31 6 0.000001187 0.000002068 0.000000982 32 1 0.000004191 -0.000004161 -0.000000275 33 1 0.000004423 0.000000720 0.000001243 34 1 -0.000000795 -0.000000731 -0.000000417 35 1 0.000000057 0.000003163 0.000000940 36 1 -0.000000282 0.000002616 0.000000703 37 1 -0.000000426 0.000000333 -0.000000001 38 1 -0.000001160 -0.000001915 -0.000000825 39 1 -0.000003134 -0.000004035 -0.000001914 40 1 -0.000002407 -0.000001750 -0.000001120 41 1 -0.000001132 -0.000001028 -0.000000569 42 1 0.000000543 0.000001468 0.000000567 43 1 0.000002008 0.000003258 0.000001421 44 1 0.000002582 0.000001532 0.000001027 45 1 0.000001903 -0.000000036 0.000000426 46 1 -0.000002998 0.000001318 -0.000000299 47 1 -0.000002960 0.000003385 0.000000320 48 1 -0.000002357 0.000002572 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005418 RMS 0.000001875 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 0.000000054 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 Trust test= 0.00D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00214 0.00309 0.00353 0.00653 Eigenvalues --- 0.00869 0.01152 0.01409 0.01690 0.01792 Eigenvalues --- 0.01858 0.01883 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02191 0.02226 0.02237 0.02242 Eigenvalues --- 0.02253 0.02261 0.02267 0.02280 0.02286 Eigenvalues --- 0.02300 0.02312 0.02322 0.02340 0.02525 Eigenvalues --- 0.02619 0.02719 0.03768 0.03812 0.04579 Eigenvalues --- 0.04999 0.05100 0.05430 0.05448 0.05593 Eigenvalues --- 0.05709 0.05927 0.06054 0.06528 0.06896 Eigenvalues --- 0.07740 0.08105 0.08177 0.09619 0.12876 Eigenvalues --- 0.15280 0.15585 0.15834 0.15906 0.15987 Eigenvalues --- 0.15999 0.16002 0.16002 0.16005 0.16010 Eigenvalues --- 0.16039 0.16080 0.16184 0.16594 0.17354 Eigenvalues --- 0.19168 0.19383 0.21245 0.22046 0.22221 Eigenvalues --- 0.22871 0.22914 0.23289 0.23870 0.24217 Eigenvalues --- 0.24608 0.24735 0.24948 0.25008 0.25011 Eigenvalues --- 0.25120 0.25669 0.25889 0.26008 0.26971 Eigenvalues --- 0.29490 0.30248 0.30734 0.31266 0.32763 Eigenvalues --- 0.33442 0.34206 0.34665 0.34960 0.35041 Eigenvalues --- 0.35085 0.35161 0.35344 0.35861 0.35951 Eigenvalues --- 0.35963 0.36001 0.36028 0.36054 0.36190 Eigenvalues --- 0.36447 0.36467 0.36616 0.36880 0.38493 Eigenvalues --- 0.39260 0.40606 0.41439 0.42409 0.42911 Eigenvalues --- 0.43311 0.43962 0.46107 0.46198 0.47022 Eigenvalues --- 0.47235 0.47399 0.47688 0.48239 0.48626 Eigenvalues --- 0.48902 0.49718 0.50308 0.51810 0.52867 Eigenvalues --- 0.53433 0.53754 0.54820 0.55938 0.60526 Eigenvalues --- 0.63910 0.67879 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.75860353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12336 0.87664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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-0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.828722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099844 6.702089 2 9 0 -1.709370 11.024743 3.033180 3 9 0 2.316051 9.186778 -0.079999 4 8 0 1.179735 8.318072 4.482421 5 7 0 1.080719 11.283618 4.984207 6 7 0 2.361052 11.070237 5.349732 7 7 0 2.169855 13.016215 4.216802 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571152 4.011310 12.033607 10 6 0 2.970072 12.136240 4.868191 11 6 0 0.988186 12.440469 4.307636 12 6 0 0.046266 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255440 8.315256 4.392886 15 6 0 -1.255324 7.085042 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169789 7.374151 8.069788 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817526 4.523234 11.316916 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202978 6.285365 10.081252 22 6 0 0.691525 5.673583 10.937465 23 6 0 1.888500 5.153228 10.435198 24 6 0 2.174753 5.253201 9.071242 25 6 0 1.270545 5.864690 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990400 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539323 0.150877 30 6 0 -0.617434 11.000296 0.958848 31 6 0 -0.707421 10.540678 2.257239 32 1 0 4.028805 12.286913 4.998404 33 1 0 0.053852 12.812393 3.921329 34 1 0 1.008405 7.866711 5.325722 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727059 7.230037 8.978981 37 1 0 -1.115739 6.699175 10.485762 38 1 0 0.474547 5.601390 11.993171 39 1 0 3.099656 4.850662 8.684555 40 1 0 1.485458 5.937129 7.167382 41 1 0 1.940661 8.479209 2.377248 42 1 0 0.521428 10.872239 -0.870346 43 1 0 -1.345852 11.710568 0.596877 44 1 0 -0.908391 10.830183 5.203845 45 1 0 0.195536 9.918138 6.240521 46 1 0 -0.401520 6.452381 3.719470 47 1 0 -2.168091 6.508991 3.625462 48 1 0 -1.191310 7.382888 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380006 3.414398 5.618626 3.009327 0.000000 6 N 6.192339 4.683676 5.747296 3.118036 1.348478 7 N 7.487626 4.518330 5.757469 4.808683 2.185639 8 N 2.551289 5.224851 7.397066 2.801742 4.519866 9 N 9.329232 12.572981 13.232543 9.015957 10.429897 10 C 7.357266 5.147803 5.797555 4.234682 2.076074 11 C 6.301030 3.302322 5.621483 4.130544 1.343359 12 C 3.965776 2.907140 5.890827 2.415277 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477732 4.997949 5.947313 18 C 2.538715 6.272165 8.767032 4.106248 5.462210 19 C 8.172784 11.462229 12.324358 7.987082 9.424569 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625906 10.863458 6.114794 7.253294 22 C 6.060854 9.842608 11.677591 6.992801 8.189337 23 C 6.749917 10.109858 11.270390 6.778949 8.243027 24 C 6.283563 9.211694 9.961837 5.607207 7.366593 25 C 4.971300 7.901910 9.003831 4.474281 6.315895 26 C 5.201633 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827426 2.344307 3.601858 4.779091 4.378072 31 C 5.525189 1.356578 4.054270 3.667802 3.344511 32 H 8.274131 6.195307 6.191489 4.912752 3.114164 33 H 6.218843 2.663353 5.854336 4.667050 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126573 10.551157 6.055239 6.847547 37 H 4.412085 8.637356 11.384228 6.627981 7.490571 38 H 6.755335 10.698771 12.728219 8.018043 9.043270 39 H 7.106301 9.653189 9.809860 5.776414 7.691008 40 H 4.913042 7.292624 7.985902 3.601579 5.789214 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895577 43 H 7.261579 2.556965 4.498578 5.743262 5.031817 44 H 3.697486 2.321898 6.404437 3.345359 2.051927 45 H 3.620771 3.891052 6.706746 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561887 5.209361 47 H 3.540356 4.577471 6.403788 3.900653 5.932791 48 H 4.648127 3.726064 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796273 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759333 11.722331 2.081982 12 C 2.438211 3.586493 3.289158 9.915032 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133926 10.287077 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448897 8.093879 2.300771 7.744608 7.703628 18 C 5.726562 7.611441 1.376269 6.844333 7.031902 19 C 8.870113 11.088815 6.465764 1.159165 9.978336 20 C 6.204462 8.280983 2.455568 5.378260 7.499945 21 C 7.201148 9.237231 3.728506 4.819447 8.454407 22 C 7.945688 10.063151 4.866929 3.500989 9.153895 23 C 7.816410 10.028667 5.071023 2.586543 8.995767 24 C 6.908129 9.155872 4.228953 3.502546 8.103974 25 C 6.045042 8.246369 2.849688 4.821681 7.312688 26 C 3.639748 4.166815 4.413383 11.320060 4.272197 27 C 4.019921 4.535685 5.173060 11.537772 4.481427 28 C 4.987104 4.958794 6.515457 12.863239 5.143181 29 C 5.577320 5.074914 7.181752 13.920876 5.598567 30 C 5.306236 4.737845 6.659901 13.749199 5.426190 31 C 4.388562 4.271638 5.337406 12.510643 4.784020 32 H 2.094071 2.144406 6.871436 10.871482 1.077299 33 H 3.224688 2.146233 6.090827 12.475556 3.139757 34 H 3.477472 5.394076 1.976846 8.150307 4.720842 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335357 8.951981 3.340207 7.704441 8.568940 37 H 7.587692 9.486832 4.073721 5.620266 8.821147 38 H 8.809226 10.877757 5.824967 3.481229 9.984851 39 H 7.095752 9.354229 4.862769 3.484676 8.225635 40 H 5.515370 7.699855 2.492520 5.633741 6.776380 41 H 3.965578 4.901113 4.926608 10.764101 4.542946 42 H 6.489437 5.761338 8.250320 14.929339 6.365875 43 H 6.061418 5.212366 7.413745 14.637427 6.087078 44 H 3.281489 3.902382 3.765423 10.639971 4.106206 45 H 2.609655 4.194217 2.692459 8.935616 3.808060 46 H 5.622646 7.067052 2.926141 9.532356 6.707715 47 H 6.655164 7.842921 3.442546 10.482090 7.720817 48 H 5.889254 6.796278 4.133889 11.228936 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643584 4.773658 3.904013 4.684175 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731221 8.840063 8.887354 8.883168 9.191967 20 C 7.543066 5.242808 5.253157 4.913391 5.438834 21 C 8.522841 6.303607 6.508262 6.130713 6.727515 22 C 9.478047 7.376853 7.568549 7.321244 7.830959 23 C 9.563548 7.551229 7.590091 7.509481 7.869110 24 C 8.703832 6.694730 6.549660 6.559681 6.806530 25 C 7.658367 5.494635 5.295500 5.201496 5.506293 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006166 3.633793 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707532 5.891265 34 H 4.685741 2.629675 1.919822 2.489251 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922948 5.584499 5.823648 4.937168 5.689685 37 H 8.692422 6.476395 6.810649 6.305106 7.012928 38 H 10.300692 8.246705 8.533918 8.253620 8.808247 39 H 9.012263 7.143697 6.881403 7.027709 7.141096 40 H 7.121717 4.993691 4.564480 4.567913 4.731875 41 H 4.508346 3.890294 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676257 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397989 26 C 3.835226 6.192236 5.725318 10.266963 6.739078 27 C 4.829670 7.190747 6.535536 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746479 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778726 6.559768 11.432963 7.716138 32 H 7.052053 8.484763 7.715497 10.082931 8.017579 33 H 5.477828 7.192271 7.023136 11.447391 8.015578 34 H 2.482993 4.227698 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720946 2.721536 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619336 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561368 9.809290 44 H 3.046474 4.663573 4.600958 9.540949 5.745948 45 H 2.627853 3.925920 3.451818 7.858091 4.312727 46 H 2.745332 4.785572 4.143135 8.473787 5.016499 47 H 2.699557 4.527752 4.395856 9.378597 5.559727 48 H 3.427598 5.714355 5.376026 10.151401 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006737 7.895925 6.684615 27 C 8.710154 9.624331 9.379914 8.153306 7.059983 28 C 10.087063 11.005985 10.743993 9.499087 8.426179 29 C 10.820694 11.836541 11.702804 10.517663 9.367353 30 C 10.277189 11.386836 11.413550 10.326488 9.094321 31 C 8.920613 10.049477 10.131260 9.093678 7.833735 32 H 8.930953 9.494526 9.221122 8.336583 7.697461 33 H 8.978458 10.029726 10.220530 9.389420 8.261671 34 H 5.155887 6.033397 5.851863 4.713780 3.531426 35 H 6.800916 8.063123 8.378448 7.512701 6.140758 36 H 2.911768 4.236146 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717536 7.434479 6.438747 42 H 11.895448 12.902688 12.743285 11.538728 10.407953 43 H 10.986007 12.145939 12.257744 11.220833 9.958786 44 H 6.703885 7.875573 8.210814 7.454211 6.206378 45 H 5.301609 6.350081 6.570069 5.804473 4.638563 46 H 6.367071 7.341711 7.213390 6.059429 4.839719 47 H 6.751956 7.895612 8.041550 7.077699 5.777249 48 H 7.782840 8.869976 8.853385 7.735728 6.466106 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741486 6.295209 6.289749 33 H 3.372157 4.275029 4.701519 4.417221 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321520 9.153156 10.512182 11.130694 10.464705 38 H 10.034535 10.649920 12.032398 12.830703 12.332757 39 H 8.115947 8.191274 9.489119 10.602117 10.550891 40 H 5.859808 6.114938 7.462987 8.459467 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363594 5.229079 0.000000 35 H 2.800940 7.010850 4.403122 3.497060 0.000000 36 H 7.760225 9.330525 8.029695 5.263587 5.198599 37 H 9.090240 9.370179 9.046058 5.700977 6.825394 38 H 10.980983 10.308042 10.831906 7.061979 8.935435 39 H 9.390448 8.351578 9.764958 4.975102 8.040535 40 H 7.078904 7.175851 7.736641 2.709719 5.586508 41 H 3.358034 5.072417 4.971993 3.152420 4.414308 42 H 3.376654 6.981778 5.190662 6.903739 5.944638 43 H 2.129093 6.970835 3.771626 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711528 2.388716 3.253964 46 H 4.352685 7.436748 6.379488 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510662 48 H 3.199863 7.605612 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143830 7.368293 5.441944 42 H 10.992159 12.208848 13.901587 11.584593 9.481020 43 H 9.604298 11.088600 13.058001 11.499190 9.193500 44 H 5.524514 6.708716 8.680308 7.995903 5.790334 45 H 4.823547 5.486641 7.197578 6.331392 4.286187 46 H 5.803045 6.808357 8.363361 6.282978 3.964123 47 H 5.430701 6.943150 8.821894 7.489568 5.120610 48 H 6.718802 8.075277 9.859768 7.988809 5.621832 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650316 4.327083 47 H 4.724578 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458801893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060396177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 1648. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000141 0.000003451 0.000000987 2 9 0.000002092 0.000002998 0.000001347 3 9 -0.000001074 -0.000000851 -0.000000537 4 8 -0.000000570 -0.000000715 -0.000000341 5 7 0.000003026 -0.000000695 0.000000441 6 7 0.000002835 -0.000002326 -0.000000034 7 7 0.000004784 -0.000001784 0.000000542 8 7 -0.000001039 0.000000627 0.000000068 9 7 -0.000002948 -0.000005513 -0.000002271 10 6 0.000004032 -0.000002873 0.000000070 11 6 0.000004135 -0.000000546 0.000000873 12 6 0.000002039 0.000000411 0.000000571 13 6 0.000000281 0.000000668 0.000000223 14 6 -0.000000605 0.000002136 0.000000454 15 6 -0.000002347 0.000002374 0.000000162 16 6 -0.000000572 0.000001914 0.000000454 17 6 -0.000000379 0.000002184 0.000000553 18 6 -0.000000857 0.000000775 -0.000000027 19 6 -0.000002700 -0.000004386 -0.000001968 20 6 -0.000001380 -0.000000546 -0.000000489 21 6 -0.000001019 -0.000000581 -0.000000497 22 6 -0.000001437 -0.000001864 -0.000000868 23 6 -0.000002155 -0.000003153 -0.000001383 24 6 -0.000002556 -0.000003088 -0.000001508 25 6 -0.000002215 -0.000001781 -0.000001018 26 6 0.000000305 0.000000923 0.000000339 27 6 -0.000000446 -0.000000110 -0.000000080 28 6 -0.000000374 0.000000161 -0.000000048 29 6 0.000000471 0.000001349 0.000000521 30 6 0.000001335 0.000002264 0.000001048 31 6 0.000001294 0.000002035 0.000000839 32 1 0.000004210 -0.000004153 -0.000000266 33 1 0.000004459 0.000000733 0.000001235 34 1 -0.000000813 -0.000000755 -0.000000397 35 1 0.000000058 0.000003156 0.000000945 36 1 -0.000000304 0.000002623 0.000000704 37 1 -0.000000387 0.000000347 0.000000017 38 1 -0.000001154 -0.000001890 -0.000000810 39 1 -0.000003148 -0.000004063 -0.000001921 40 1 -0.000002412 -0.000001792 -0.000001056 41 1 -0.000001084 -0.000001059 -0.000000558 42 1 0.000000562 0.000001457 0.000000558 43 1 0.000002046 0.000003222 0.000001421 44 1 0.000002585 0.000001505 0.000001036 45 1 0.000001879 -0.000000049 0.000000416 46 1 -0.000002992 0.000001311 -0.000000294 47 1 -0.000002963 0.000003383 0.000000322 48 1 -0.000002356 0.000002568 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001875 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 0.000000019 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= -3.00D-11 DEPred=-8.83D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00227 0.00291 0.00343 0.00646 Eigenvalues --- 0.00867 0.01146 0.01408 0.01690 0.01790 Eigenvalues --- 0.01858 0.01875 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02225 0.02235 0.02239 Eigenvalues --- 0.02253 0.02260 0.02268 0.02281 0.02289 Eigenvalues --- 0.02302 0.02311 0.02323 0.02332 0.02513 Eigenvalues --- 0.02607 0.02696 0.03771 0.03811 0.04567 Eigenvalues --- 0.04993 0.05060 0.05386 0.05441 0.05589 Eigenvalues --- 0.05709 0.05920 0.05967 0.06528 0.06830 Eigenvalues --- 0.07745 0.07929 0.08174 0.09612 0.12866 Eigenvalues --- 0.15112 0.15585 0.15823 0.15906 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16074 0.16183 0.16603 0.17361 Eigenvalues --- 0.19131 0.19374 0.21080 0.22044 0.22246 Eigenvalues --- 0.22879 0.22903 0.23260 0.23851 0.24184 Eigenvalues --- 0.24574 0.24738 0.24909 0.24972 0.25013 Eigenvalues --- 0.25088 0.25648 0.25846 0.25906 0.26995 Eigenvalues --- 0.29501 0.30205 0.30735 0.31270 0.32653 Eigenvalues --- 0.33500 0.34253 0.34643 0.34960 0.35030 Eigenvalues --- 0.35084 0.35161 0.35343 0.35858 0.35951 Eigenvalues --- 0.35957 0.36004 0.36028 0.36046 0.36168 Eigenvalues --- 0.36449 0.36467 0.36626 0.36904 0.38528 Eigenvalues --- 0.39266 0.40613 0.41270 0.42421 0.42902 Eigenvalues --- 0.43261 0.43973 0.46119 0.46223 0.46942 Eigenvalues --- 0.47210 0.47384 0.47698 0.48244 0.48309 Eigenvalues --- 0.48860 0.49631 0.50208 0.51795 0.52601 Eigenvalues --- 0.53448 0.53718 0.54843 0.55945 0.60543 Eigenvalues --- 0.63806 0.67888 1.28669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.35414410D-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= 1.93624442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 -0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22531 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 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D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.595222D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099847 6.702090 2 9 0 -1.709372 11.024741 3.033178 3 9 0 2.316053 9.186780 -0.079998 4 8 0 1.179736 8.318074 4.482422 5 7 0 1.080716 11.283619 4.984207 6 7 0 2.361049 11.070240 5.349736 7 7 0 2.169853 13.016216 4.216803 8 7 0 -0.477956 7.325373 6.511304 9 7 0 3.571150 4.011305 12.033605 10 6 0 2.970070 12.136243 4.868195 11 6 0 0.988184 12.440469 4.307635 12 6 0 0.046264 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255321 7.085041 3.484849 16 6 0 -1.424479 7.891936 5.821393 17 6 0 -2.169787 7.374155 8.069789 18 6 0 -0.875846 7.028298 7.794872 19 6 0 2.817525 4.523230 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202974 6.285372 10.081253 22 6 0 0.691529 5.673588 10.937465 23 6 0 1.888499 5.153226 10.435197 24 6 0 2.174749 5.253192 9.071240 25 6 0 1.270542 5.864682 8.222988 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219088 9.180643 1.990401 28 6 0 1.312085 9.638370 0.689193 29 6 0 0.412582 10.539322 0.150877 30 6 0 -0.617435 11.000294 0.958847 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028802 12.286918 4.998411 33 1 0 0.053851 12.812392 3.921325 34 1 0 1.008406 7.866712 5.325723 35 1 0 -2.084545 8.968635 4.122039 36 1 0 -2.727057 7.230042 8.978982 37 1 0 -1.115732 6.699188 10.485764 38 1 0 0.474553 5.601401 11.993172 39 1 0 3.099649 4.850647 8.684552 40 1 0 1.485452 5.937116 7.167379 41 1 0 1.940663 8.479212 2.377250 42 1 0 0.521428 10.872238 -0.870347 43 1 0 -1.345853 11.710565 0.596876 44 1 0 -0.908394 10.830183 5.203844 45 1 0 0.195533 9.918139 6.240521 46 1 0 -0.401517 6.452381 3.719471 47 1 0 -2.168087 6.508989 3.625462 48 1 0 -1.191306 7.382886 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414400 5.618626 3.009327 0.000000 6 N 6.192334 4.683678 5.747300 3.118036 1.348478 7 N 7.487622 4.518332 5.757469 4.808682 2.185639 8 N 2.551289 5.224851 7.397066 2.801742 4.519867 9 N 9.329232 12.572982 13.232542 9.015957 10.429900 10 C 7.357261 5.147805 5.797558 4.234681 2.076074 11 C 6.301026 3.302323 5.621481 4.130542 1.343359 12 C 3.965772 2.907140 5.890827 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997948 5.947310 18 C 2.538716 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462231 12.324358 7.987083 9.424571 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625904 10.863456 6.114792 7.253289 22 C 6.060854 9.842607 11.677589 6.992799 8.189334 23 C 6.749917 10.109859 11.270390 6.778949 8.243029 24 C 6.283562 9.211697 9.961839 5.607210 7.366600 25 C 4.971300 7.901913 9.003833 4.474284 6.315902 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827424 2.344307 3.601858 4.779091 4.378073 31 C 5.525187 1.356578 4.054270 3.667802 3.344513 32 H 8.274126 6.195310 6.191493 4.912753 3.114164 33 H 6.218840 2.663354 5.854331 4.667048 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055237 6.847543 37 H 4.412085 8.637352 11.384225 6.627977 7.490562 38 H 6.755335 10.698768 12.728217 8.018040 9.043264 39 H 7.106301 9.653193 9.809863 5.776419 7.691019 40 H 4.913042 7.292629 7.985905 3.601586 5.789226 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261577 2.556965 4.498578 5.743262 5.031819 44 H 3.697482 2.321898 6.404437 3.345359 2.051927 45 H 3.620766 3.891052 6.706746 2.572892 2.055823 46 H 4.226032 4.804993 5.412771 2.561888 5.209361 47 H 3.540360 4.577470 6.403789 3.900653 5.932791 48 H 4.648129 3.726064 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796275 12.006434 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849839 0.000000 11 C 2.201876 1.317602 5.759334 11.722335 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133925 10.287075 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093876 2.300771 7.744608 7.703623 18 C 5.726559 7.611440 1.376269 6.844332 7.031899 19 C 8.870115 11.088818 6.465763 1.159165 9.978338 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201141 9.237226 3.728506 4.819447 8.454399 22 C 7.945682 10.063147 4.866928 3.500990 9.153889 23 C 7.816411 10.028669 5.071023 2.586543 8.995768 24 C 6.908137 9.155879 4.228953 3.502546 8.103981 25 C 6.045049 8.246376 2.849688 4.821681 7.312695 26 C 3.639750 4.166816 4.413383 11.320061 4.272199 27 C 4.019923 4.535685 5.173060 11.537773 4.481429 28 C 4.987108 4.958795 6.515457 12.863239 5.143184 29 C 5.577323 5.074915 7.181752 13.920876 5.598571 30 C 5.306239 4.737847 6.659901 13.749199 5.426194 31 C 4.388564 4.271639 5.337406 12.510644 4.784023 32 H 2.094071 2.144407 6.871436 10.871484 1.077299 33 H 3.224688 2.146233 6.090828 12.475561 3.139757 34 H 3.477472 5.394076 1.976846 8.150307 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335351 8.951976 3.340207 7.704440 8.568934 37 H 7.587680 9.486821 4.073720 5.620266 8.821135 38 H 8.809218 10.877750 5.824966 3.481229 9.984842 39 H 7.095764 9.354241 4.862770 3.484676 8.225648 40 H 5.515384 7.699867 2.492521 5.633741 6.776394 41 H 3.965580 4.901112 4.926608 10.764101 4.542947 42 H 6.489440 5.761340 8.250320 14.929339 6.365879 43 H 6.061421 5.212369 7.413745 14.637428 6.087081 44 H 3.281489 3.902383 3.765425 10.639974 4.106206 45 H 2.609654 4.194217 2.692461 8.935619 3.808059 46 H 5.622647 7.067051 2.926139 9.532353 6.707716 47 H 6.655164 7.842921 3.442544 10.482087 7.720818 48 H 5.889255 6.796279 4.133888 11.228934 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643582 4.773657 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731224 8.840065 8.887355 8.883167 9.191964 20 C 7.543066 5.242809 5.253157 4.913391 5.438832 21 C 8.522837 6.303603 6.508260 6.130712 6.727515 22 C 9.478044 7.376851 7.568547 7.321243 7.830958 23 C 9.563551 7.551232 7.590092 7.509481 7.869108 24 C 8.703839 6.694735 6.549663 6.559681 6.806527 25 C 7.658374 5.494641 5.295503 5.201497 5.506289 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006165 3.633793 2.525196 3.555856 3.570381 28 C 4.588006 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707531 5.891264 34 H 4.685741 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922945 5.584496 5.823647 4.937168 5.689686 37 H 8.692413 6.476389 6.810645 6.305105 7.012929 38 H 10.300687 8.246701 8.533915 8.253619 8.808247 39 H 9.012274 7.143706 6.881408 7.027709 7.141091 40 H 7.121728 4.993701 4.564485 4.567914 4.731870 41 H 4.508344 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484757 7.715494 10.082933 8.017577 33 H 5.477828 7.192270 7.023136 11.447395 8.015579 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679156 8.599748 13.561369 9.809290 44 H 3.046475 4.663570 4.600958 9.540952 5.745950 45 H 2.627852 3.925916 3.451817 7.858095 4.312728 46 H 2.745332 4.785573 4.143134 8.473783 5.016497 47 H 2.699557 4.527754 4.395856 9.378594 5.559726 48 H 3.427598 5.714356 5.376026 10.151398 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710152 9.624329 9.379914 8.153308 7.059985 28 C 10.087061 11.005984 10.743993 9.499089 8.426181 29 C 10.820692 11.836539 11.702804 10.517665 9.367355 30 C 10.277187 11.386835 11.413551 10.326490 9.094324 31 C 8.920611 10.049475 10.131261 9.093680 7.833737 32 H 8.930944 9.494519 9.221123 8.336591 7.697468 33 H 8.978456 10.029725 10.220533 9.389427 8.261678 34 H 5.155885 6.033395 5.851863 4.713782 3.531429 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717535 7.434480 6.438749 42 H 11.895446 12.902686 12.743285 11.538730 10.407955 43 H 10.986005 12.145937 12.257745 11.220835 9.958788 44 H 6.703883 7.875572 8.210817 7.454217 6.206384 45 H 5.301606 6.350079 6.570071 5.804480 4.638570 46 H 6.367070 7.341710 7.213387 6.059424 4.839715 47 H 6.751957 7.895612 8.041547 7.077694 5.777244 48 H 7.782840 8.869976 8.853383 7.735725 6.466103 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741491 6.295214 6.289753 33 H 3.372155 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259369 9.530757 9.937007 9.109768 37 H 8.321516 9.153152 10.512178 11.130690 10.464701 38 H 10.034532 10.649917 12.032395 12.830700 12.332754 39 H 8.115952 8.191278 9.489123 10.602121 10.550896 40 H 5.859813 6.114942 7.462991 8.459471 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363594 5.229078 0.000000 35 H 2.800940 7.010851 4.403122 3.497060 0.000000 36 H 7.760224 9.330518 8.029693 5.263586 5.198599 37 H 9.090236 9.370165 9.046051 5.700973 6.825393 38 H 10.980980 10.308031 10.831902 7.061977 8.935435 39 H 9.390452 8.351592 9.764968 4.975106 8.040536 40 H 7.078909 7.175864 7.736651 2.709725 5.586509 41 H 3.358034 5.072419 4.971989 3.152420 4.414308 42 H 3.376654 6.981783 5.190659 6.903739 5.944637 43 H 2.129093 6.970840 3.771625 6.532973 4.526656 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352685 7.436749 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764092 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846357 10.143828 7.368296 5.441949 42 H 10.992158 12.208845 13.901584 11.584596 9.481023 43 H 9.604297 11.088596 13.057999 11.499194 9.193504 44 H 5.524511 6.708710 8.680305 7.995911 5.790343 45 H 4.823543 5.486633 7.197574 6.331402 4.286198 46 H 5.803047 6.808358 8.363360 6.282972 3.964116 47 H 5.430704 6.943153 8.821896 7.489561 5.120602 48 H 6.718804 8.075278 9.859767 7.988805 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187962 4.650316 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458902389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060496675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1100 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3063 757. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000172 0.000003441 0.000000978 2 9 0.000002105 0.000003005 0.000001343 3 9 -0.000001070 -0.000000857 -0.000000546 4 8 -0.000000574 -0.000000730 -0.000000337 5 7 0.000003064 -0.000000682 0.000000400 6 7 0.000002812 -0.000002335 -0.000000004 7 7 0.000004773 -0.000001754 0.000000548 8 7 -0.000001108 0.000000649 0.000000124 9 7 -0.000002969 -0.000005495 -0.000002285 10 6 0.000004054 -0.000002909 0.000000039 11 6 0.000004082 -0.000000561 0.000000913 12 6 0.000002018 0.000000420 0.000000570 13 6 0.000000292 0.000000697 0.000000218 14 6 -0.000000604 0.000002138 0.000000437 15 6 -0.000002330 0.000002372 0.000000161 16 6 -0.000000495 0.000001911 0.000000443 17 6 -0.000000344 0.000002159 0.000000588 18 6 -0.000000826 0.000000776 -0.000000081 19 6 -0.000002566 -0.000004480 -0.000001852 20 6 -0.000001396 -0.000000546 -0.000000481 21 6 -0.000001012 -0.000000590 -0.000000545 22 6 -0.000001544 -0.000001826 -0.000000850 23 6 -0.000002200 -0.000003117 -0.000001424 24 6 -0.000002544 -0.000003054 -0.000001614 25 6 -0.000002254 -0.000001755 -0.000000993 26 6 0.000000308 0.000000921 0.000000327 27 6 -0.000000451 -0.000000115 -0.000000066 28 6 -0.000000376 0.000000150 -0.000000024 29 6 0.000000484 0.000001350 0.000000496 30 6 0.000001325 0.000002272 0.000001061 31 6 0.000001288 0.000002026 0.000000872 32 1 0.000004216 -0.000004154 -0.000000273 33 1 0.000004471 0.000000736 0.000001240 34 1 -0.000000806 -0.000000755 -0.000000398 35 1 0.000000047 0.000003158 0.000000951 36 1 -0.000000313 0.000002622 0.000000699 37 1 -0.000000388 0.000000321 0.000000026 38 1 -0.000001153 -0.000001915 -0.000000798 39 1 -0.000003123 -0.000004056 -0.000001908 40 1 -0.000002391 -0.000001784 -0.000001048 41 1 -0.000001092 -0.000001055 -0.000000570 42 1 0.000000566 0.000001457 0.000000552 43 1 0.000002042 0.000003232 0.000001414 44 1 0.000002600 0.000001494 0.000001037 45 1 0.000001883 -0.000000044 0.000000406 46 1 -0.000003000 0.000001316 -0.000000296 47 1 -0.000002971 0.000003379 0.000000324 48 1 -0.000002357 0.000002568 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00211 0.00292 0.00347 0.00651 Eigenvalues --- 0.00868 0.01152 0.01409 0.01690 0.01792 Eigenvalues --- 0.01858 0.01882 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02267 0.02280 0.02288 Eigenvalues --- 0.02301 0.02312 0.02322 0.02337 0.02523 Eigenvalues --- 0.02621 0.02712 0.03768 0.03812 0.04576 Eigenvalues --- 0.05004 0.05080 0.05409 0.05445 0.05592 Eigenvalues --- 0.05710 0.05925 0.06025 0.06528 0.06885 Eigenvalues --- 0.07737 0.08101 0.08179 0.09624 0.12874 Eigenvalues --- 0.15234 0.15584 0.15822 0.15909 0.15976 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16038 0.16082 0.16185 0.16595 0.17352 Eigenvalues --- 0.19131 0.19373 0.21126 0.22044 0.22217 Eigenvalues --- 0.22869 0.22909 0.23275 0.23860 0.24185 Eigenvalues --- 0.24564 0.24731 0.24901 0.24975 0.25016 Eigenvalues --- 0.25081 0.25686 0.25908 0.25933 0.26985 Eigenvalues --- 0.29496 0.30255 0.30726 0.31357 0.32653 Eigenvalues --- 0.33514 0.34201 0.34660 0.34960 0.35028 Eigenvalues --- 0.35084 0.35167 0.35346 0.35860 0.35951 Eigenvalues --- 0.35967 0.36007 0.36027 0.36051 0.36171 Eigenvalues --- 0.36457 0.36468 0.36619 0.36944 0.38523 Eigenvalues --- 0.39256 0.40692 0.41355 0.42461 0.42899 Eigenvalues --- 0.43269 0.44001 0.46121 0.46194 0.46925 Eigenvalues --- 0.47233 0.47435 0.47808 0.48202 0.48348 Eigenvalues --- 0.48853 0.49664 0.50222 0.51875 0.52648 Eigenvalues --- 0.53458 0.53723 0.54877 0.55934 0.60544 Eigenvalues --- 0.63860 0.67879 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.43259615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57504392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.880256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901375 8.099801 6.702073 2 9 0 -1.709353 11.024764 3.033201 3 9 0 2.316021 9.186768 -0.080019 4 8 0 1.179728 8.318048 4.482404 5 7 0 1.080746 11.283597 4.984202 6 7 0 2.361085 11.070196 5.349695 7 7 0 2.169884 13.016195 4.216803 8 7 0 -0.477956 7.325382 6.511308 9 7 0 3.571164 4.011372 12.033636 10 6 0 2.970107 12.136200 4.868158 11 6 0 0.988210 12.440462 4.307657 12 6 0 0.046289 10.312471 5.238153 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255446 8.315261 4.392887 15 6 0 -1.255352 7.085054 3.484841 16 6 0 -1.424484 7.891932 5.821392 17 6 0 -2.169806 7.374111 8.069773 18 6 0 -0.875855 7.028285 7.794868 19 6 0 2.817535 4.523282 11.316939 20 6 0 0.070057 6.386976 8.713328 21 6 0 -0.203016 6.285310 10.081243 22 6 0 0.691491 5.673543 10.937462 23 6 0 1.888504 5.153260 10.435214 24 6 0 2.174791 5.253288 9.071269 25 6 0 1.270578 5.864762 8.223011 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219072 9.180632 1.990389 28 6 0 1.312065 9.638367 0.689183 29 6 0 0.412570 10.539335 0.150880 30 6 0 -0.617434 11.000316 0.958861 31 6 0 -0.707416 10.540691 2.257250 32 1 0 4.028844 12.286859 4.998348 33 1 0 0.053871 12.812402 3.921376 34 1 0 1.008402 7.866694 5.325710 35 1 0 -2.084546 8.968653 4.122051 36 1 0 -2.727083 7.229982 8.978960 37 1 0 -1.115809 6.699062 10.485741 38 1 0 0.474485 5.601306 11.993160 39 1 0 3.099724 4.850805 8.684595 40 1 0 1.485520 5.937243 7.167411 41 1 0 1.940640 8.479187 2.377226 42 1 0 0.521413 10.872256 -0.870342 43 1 0 -1.345844 11.710599 0.596901 44 1 0 -0.908365 10.830178 5.203861 45 1 0 0.195566 9.918118 6.240521 46 1 0 -0.401553 6.452382 3.719449 47 1 0 -2.168123 6.509011 3.625458 48 1 0 -1.191345 7.382908 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841172 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650803 4.215838 4.781374 0.000000 5 N 5.380049 3.414389 5.618624 3.009332 0.000000 6 N 6.192388 4.683660 5.747271 3.118031 1.348478 7 N 7.487668 4.518317 5.757478 4.808695 2.185639 8 N 2.551289 5.224843 7.397070 2.801741 4.519853 9 N 9.329233 12.572961 13.232564 9.015960 10.429859 10 C 7.357314 5.147785 5.797536 4.234684 2.076074 11 C 6.301067 3.302315 5.621503 4.130559 1.343359 12 C 3.965816 2.907138 5.890827 2.415277 1.441416 13 C 3.993311 2.857718 4.868010 1.403926 2.493366 14 C 2.843914 3.065320 5.789801 2.436821 3.823410 15 C 3.753623 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203545 7.105957 2.959118 4.298890 17 C 1.712432 6.237495 9.477736 4.997961 5.947346 18 C 2.538716 6.272163 8.767038 4.106255 5.462217 19 C 8.172785 11.462212 12.324377 7.987085 9.424535 20 C 3.975968 7.545807 9.497691 4.781330 6.237368 21 C 4.689596 8.625913 10.863482 6.114818 7.253326 22 C 6.060853 9.842609 11.677617 6.992821 8.189354 23 C 6.749918 10.109843 11.270407 6.778952 8.242999 24 C 6.283565 9.211665 9.961841 5.607190 7.366523 25 C 4.971303 7.901882 9.003831 4.474260 6.315829 26 C 5.201644 2.364701 3.614795 2.347822 2.873778 27 C 6.351870 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736388 3.611921 2.346461 4.927956 4.935726 30 C 6.827435 2.344306 3.601858 4.779091 4.378063 31 C 5.525201 1.356578 4.054270 3.667801 3.344503 32 H 8.274182 6.195288 6.191457 4.912751 3.114164 33 H 6.218872 2.663356 5.854375 4.667068 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356683 6.088510 3.347929 4.015139 36 H 2.443599 7.126583 10.551161 6.055252 6.847587 37 H 4.412081 8.637380 11.384262 6.628021 7.490644 38 H 6.755332 10.698780 12.728253 8.018073 9.043310 39 H 7.106304 9.653147 9.809854 5.776380 7.690903 40 H 4.913048 7.292583 7.985886 3.601528 5.789105 41 H 6.503334 4.498079 2.584499 2.244266 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895570 43 H 7.261589 2.556965 4.498578 5.743262 5.031807 44 H 3.697525 2.321897 6.404439 3.345359 2.051926 45 H 3.620822 3.891051 6.706745 2.572892 2.055824 46 H 4.226009 4.804992 5.412765 2.561886 5.209361 47 H 3.540315 4.577473 6.403787 3.900651 5.932791 48 H 4.648103 3.726062 4.680295 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840778 6.682901 0.000000 9 N 9.796242 12.006386 7.607506 0.000000 10 C 1.318768 1.356102 6.142723 10.849801 0.000000 11 C 2.201876 1.317602 5.759320 11.722285 2.081982 12 C 2.438211 3.586494 3.289142 9.914998 3.465775 13 C 3.204461 4.416962 2.956864 9.967431 4.226270 14 C 4.645907 5.819165 2.464154 10.010029 5.716708 15 C 5.695407 6.888138 3.133944 10.287113 6.729200 16 C 4.965319 6.461598 1.301106 8.866072 6.183437 17 C 6.448942 8.093912 2.300771 7.744609 7.703671 18 C 5.726578 7.611448 1.376269 6.844334 7.031917 19 C 8.870087 11.088777 6.465766 1.159165 9.978306 20 C 6.204465 8.280975 2.455568 5.378262 7.499946 21 C 7.201201 9.237268 3.728509 4.819447 8.454459 22 C 7.945725 10.063173 4.866931 3.500990 9.153933 23 C 7.816391 10.028637 5.071025 2.586543 8.995745 24 C 6.908056 9.155795 4.228953 3.502547 8.103897 25 C 6.044973 8.246299 2.849686 4.821682 7.312617 26 C 3.639729 4.166817 4.413381 11.320059 4.272183 27 C 4.019899 4.535693 5.173062 11.537782 4.481413 28 C 4.987079 4.958799 6.515460 12.863251 5.143161 29 C 5.577294 5.074911 7.181753 13.920881 5.598543 30 C 5.306212 4.737836 6.659899 13.749194 5.426166 31 C 4.388541 4.271630 5.337403 12.510635 4.784001 32 H 2.094071 2.144406 6.871430 10.871451 1.077299 33 H 3.224688 2.146233 6.090811 12.475506 3.139757 34 H 3.477464 5.394078 1.976846 8.150308 4.720839 35 H 5.068257 5.872967 3.315119 10.915808 6.011617 36 H 7.335411 8.952021 3.340207 7.704442 8.568993 37 H 7.587791 9.486914 4.073727 5.620265 8.821248 38 H 8.809293 10.877807 5.824971 3.481228 9.984919 39 H 7.095631 9.354110 4.862768 3.484678 8.225508 40 H 5.515244 7.699741 2.492517 5.633741 6.776255 41 H 3.965561 4.901126 4.926612 10.764118 4.542938 42 H 6.489410 5.761335 8.250322 14.929346 6.365849 43 H 6.061394 5.212352 7.413742 14.637417 6.087052 44 H 3.281490 3.902380 3.765403 10.639931 4.106206 45 H 2.609661 4.194216 2.692440 8.935575 3.808063 46 H 5.622640 7.067057 2.926165 9.532404 6.707712 47 H 6.655158 7.842923 3.442565 10.482132 7.720814 48 H 5.889243 6.796280 4.133905 11.228975 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434332 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056522 4.643610 4.773670 3.904012 4.684163 18 C 6.702764 4.262982 4.240913 3.657030 4.327075 19 C 10.731180 8.840032 8.887349 8.883174 9.192000 20 C 7.543052 5.242796 5.253156 4.913394 5.438851 21 C 8.522864 6.303626 6.508279 6.130718 6.727520 22 C 9.478057 7.376860 7.568561 7.321250 7.830972 23 C 9.563514 7.551203 7.590087 7.509487 7.869139 24 C 8.703760 6.694672 6.549638 6.559684 6.806572 25 C 7.658300 5.494577 5.295476 5.201499 5.506332 26 C 3.282513 2.527398 1.516877 2.515965 3.004961 27 C 4.006185 3.633793 2.525196 3.555855 3.570379 28 C 4.588025 4.769668 3.793192 4.696823 4.574575 29 C 4.606999 5.105485 4.333715 5.071825 5.082255 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547179 3.132702 3.707915 32 H 3.121875 4.451569 5.122991 6.638065 7.567841 33 H 1.077284 2.825529 3.692182 4.707538 5.891277 34 H 4.685744 2.629668 1.919821 2.489253 3.020653 35 H 4.640014 2.755356 2.157844 1.089808 2.154425 36 H 7.922978 5.584529 5.823661 4.937166 5.689670 37 H 8.692485 6.476448 6.810683 6.305114 7.012921 38 H 10.300724 8.246729 8.533939 8.253627 8.808254 39 H 9.012157 7.143615 6.881367 7.027711 7.141149 40 H 7.121613 4.993600 4.564433 4.567915 4.731931 41 H 4.508368 3.890295 2.720843 3.782160 3.658522 42 H 5.430363 6.152464 5.413039 6.115312 6.038825 43 H 4.444122 5.043215 4.676256 5.093722 5.453811 44 H 2.644465 1.086535 2.182126 2.665136 4.135382 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175316 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815333 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586340 2.530925 1.466150 4.219098 0.000000 21 C 4.713762 3.016581 2.496445 3.708830 1.398606 22 C 5.964292 4.393471 3.764013 2.446869 2.417011 23 C 6.305837 5.195899 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447257 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266961 6.739080 27 C 4.829671 7.190753 6.535541 10.546589 7.370391 28 C 6.072751 8.468967 7.879739 11.890321 8.746486 29 C 6.522132 8.910454 8.509881 12.909595 9.522337 30 C 5.827313 8.131685 7.910423 12.690184 9.049160 31 C 4.498134 6.778734 6.559769 11.432955 7.716135 32 H 7.052062 8.484811 7.715517 10.082906 8.017587 33 H 5.477829 7.192284 7.023129 11.447345 8.015557 34 H 2.482997 4.227710 3.217157 7.095505 3.813923 35 H 2.117255 4.258444 4.326147 9.775385 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720937 2.721537 4.571226 2.155255 38 H 6.851553 5.052531 4.635228 2.666326 3.396784 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029920 2.675849 4.581718 2.143747 41 H 4.850897 7.107887 6.276034 9.815121 6.929835 42 H 7.579456 9.970223 9.581980 13.932390 10.590948 43 H 6.471762 8.679163 8.599749 13.561360 9.809287 44 H 3.046475 4.663592 4.600953 9.540912 5.745930 45 H 2.627862 3.925955 3.451822 7.858053 4.312712 46 H 2.745334 4.785565 4.143147 8.473832 5.016525 47 H 2.699555 4.527730 4.395860 9.378635 5.559745 48 H 3.427597 5.714344 5.376033 10.151437 6.476094 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382404 0.000000 26 C 8.015684 9.055820 9.006737 7.895908 6.684597 27 C 8.710175 9.624351 9.379922 8.153299 7.059974 28 C 10.087084 11.006006 10.744003 9.499083 8.426172 29 C 10.820711 11.836557 11.702808 10.517654 9.367343 30 C 10.277202 11.386846 11.413547 10.326471 9.094304 31 C 8.920625 10.049485 10.131254 9.093657 7.833714 32 H 8.931017 9.494575 9.221107 8.336505 7.697390 33 H 8.978468 10.029722 10.220490 9.389350 8.261607 34 H 5.155910 6.033415 5.851866 4.713763 3.531405 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911760 4.236140 5.266602 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292179 9.094485 8.717550 7.434478 6.438742 42 H 11.895465 12.902705 12.743291 11.538721 10.407945 43 H 10.986017 12.145945 12.257737 11.220813 9.958767 44 H 6.703894 7.875570 8.210782 7.454153 6.206321 45 H 5.301633 6.350088 6.570035 5.804404 4.638493 46 H 6.367084 7.341734 7.213431 6.059485 4.839772 47 H 6.751952 7.895619 8.041584 7.077754 5.777302 48 H 7.782848 8.869992 8.853416 7.735770 6.466144 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156852 5.156674 5.741455 6.295175 6.289717 33 H 3.372183 4.275063 4.701556 4.417255 3.537061 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235233 8.259377 9.530763 9.937013 9.109776 37 H 8.321552 9.153189 10.512214 11.130723 10.464731 38 H 10.034557 10.649949 12.032427 12.830727 12.332775 39 H 8.115918 8.191255 9.489104 10.602098 10.550863 40 H 5.859772 6.114910 7.462965 8.459443 8.282705 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452343 46 H 3.359913 3.613782 4.719056 5.486407 5.324579 47 H 3.996869 4.613470 5.525060 5.914066 5.448596 48 H 2.664277 3.040382 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744118 0.000000 33 H 2.917113 4.151684 0.000000 34 H 4.416983 5.363590 5.229084 0.000000 35 H 2.800941 7.010844 4.403124 3.497062 0.000000 36 H 7.760233 9.330586 8.029712 5.263600 5.198595 37 H 9.090267 9.370295 9.046102 5.701013 6.825397 38 H 10.980999 10.308127 10.831921 7.062006 8.935436 39 H 9.390415 8.351443 9.764861 4.975070 8.040531 40 H 7.078868 7.175720 7.736548 2.709665 5.586504 41 H 3.358034 5.072400 4.972027 3.152424 4.414308 42 H 3.376654 6.981741 5.190697 6.903740 5.944638 43 H 2.129093 6.970803 3.771645 6.532972 4.526658 44 H 2.967608 5.151717 2.549485 3.531442 2.453362 45 H 4.131515 4.674180 3.711521 2.388707 3.253968 46 H 4.352682 7.436742 6.379501 2.562875 3.053879 47 H 4.501122 8.583167 6.690109 3.850257 2.510663 48 H 3.199862 7.605599 5.764109 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269024 0.000000 38 H 4.689139 2.450799 0.000000 39 H 6.300700 4.942762 4.289724 0.000000 40 H 4.764337 4.284693 4.941952 2.467357 0.000000 41 H 8.181139 8.846397 10.143865 7.368279 5.441919 42 H 10.992163 12.208877 13.901611 11.584576 9.480998 43 H 9.604304 11.088624 13.058016 11.499159 9.193469 44 H 5.524538 6.708756 8.680320 7.995823 5.790252 45 H 4.823588 5.486704 7.197605 6.331295 4.286078 46 H 5.803035 6.808357 8.363377 6.283046 3.964197 47 H 5.430674 6.943124 8.821890 7.489642 5.120689 48 H 6.718787 8.075273 9.859778 7.988862 5.621884 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375703 6.438426 6.187959 4.650315 4.327086 47 H 4.724576 6.817898 6.074933 4.769783 4.903834 48 H 3.318898 5.105520 4.706290 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457994165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059588514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000003 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2757 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000160 0.000003502 0.000001082 2 9 0.000001955 0.000003009 0.000001439 3 9 -0.000001319 -0.000000753 -0.000000357 4 8 -0.000000428 -0.000000753 -0.000000299 5 7 0.000002709 -0.000000837 0.000000961 6 7 0.000003198 -0.000002466 -0.000000294 7 7 0.000004679 -0.000001865 0.000000737 8 7 -0.000000899 0.000000741 -0.000000386 9 7 -0.000003006 -0.000005500 -0.000002351 10 6 0.000003857 -0.000002651 0.000000152 11 6 0.000004371 -0.000000542 0.000000207 12 6 0.000002010 0.000000530 0.000000642 13 6 0.000000171 0.000000571 0.000000450 14 6 -0.000000486 0.000002244 0.000000551 15 6 -0.000002439 0.000002279 0.000000126 16 6 -0.000000963 0.000001955 0.000000367 17 6 -0.000000636 0.000002242 0.000000550 18 6 -0.000001137 0.000000846 0.000000195 19 6 -0.000002731 -0.000004336 -0.000001962 20 6 -0.000001389 -0.000000543 -0.000000469 21 6 -0.000000991 -0.000000654 -0.000000049 22 6 -0.000001410 -0.000001850 -0.000000883 23 6 -0.000002162 -0.000003153 -0.000001380 24 6 -0.000002623 -0.000003096 -0.000001491 25 6 -0.000001764 -0.000002010 -0.000001084 26 6 0.000000558 0.000000755 0.000000367 27 6 -0.000000380 -0.000000158 -0.000000160 28 6 -0.000000195 0.000000129 -0.000000314 29 6 0.000000631 0.000001210 0.000000569 30 6 0.000001292 0.000002363 0.000000922 31 6 0.000001171 0.000002139 0.000000771 32 1 0.000004183 -0.000004205 -0.000000234 33 1 0.000004462 0.000000843 0.000001243 34 1 -0.000000811 -0.000000705 -0.000000480 35 1 0.000000062 0.000003125 0.000000932 36 1 -0.000000270 0.000002549 0.000000703 37 1 -0.000000395 0.000000390 0.000000006 38 1 -0.000001156 -0.000001868 -0.000000858 39 1 -0.000003167 -0.000004066 -0.000001929 40 1 -0.000002428 -0.000001801 -0.000001131 41 1 -0.000001149 -0.000001004 -0.000000510 42 1 0.000000571 0.000001455 0.000000561 43 1 0.000002000 0.000003253 0.000001425 44 1 0.000002608 0.000001492 0.000001075 45 1 0.000001871 -0.000000100 0.000000401 46 1 -0.000002966 0.000001321 -0.000000305 47 1 -0.000002904 0.000003442 0.000000326 48 1 -0.000002315 0.000002531 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000080 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= 2.05D-11 DEPred=-1.88D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00231 0.00280 0.00346 0.00646 Eigenvalues --- 0.00865 0.01151 0.01407 0.01690 0.01791 Eigenvalues --- 0.01857 0.01874 0.01937 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02235 0.02240 Eigenvalues --- 0.02253 0.02260 0.02268 0.02281 0.02289 Eigenvalues --- 0.02302 0.02311 0.02323 0.02335 0.02510 Eigenvalues --- 0.02608 0.02699 0.03773 0.03815 0.04573 Eigenvalues --- 0.04990 0.05055 0.05390 0.05443 0.05591 Eigenvalues --- 0.05710 0.05945 0.05972 0.06528 0.06829 Eigenvalues --- 0.07735 0.07932 0.08180 0.09621 0.12866 Eigenvalues --- 0.15076 0.15589 0.15823 0.15908 0.15983 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16038 0.16080 0.16184 0.16609 0.17371 Eigenvalues --- 0.19130 0.19404 0.21062 0.22044 0.22244 Eigenvalues --- 0.22849 0.22893 0.23235 0.23860 0.24204 Eigenvalues --- 0.24561 0.24735 0.24892 0.24973 0.25023 Eigenvalues --- 0.25076 0.25644 0.25862 0.25927 0.27009 Eigenvalues --- 0.29503 0.30168 0.30733 0.31272 0.32652 Eigenvalues --- 0.33544 0.34282 0.34622 0.34960 0.35033 Eigenvalues --- 0.35082 0.35162 0.35345 0.35859 0.35951 Eigenvalues --- 0.35961 0.36005 0.36029 0.36053 0.36176 Eigenvalues --- 0.36450 0.36468 0.36620 0.36928 0.38525 Eigenvalues --- 0.39277 0.40659 0.41293 0.42467 0.42910 Eigenvalues --- 0.43303 0.43953 0.46115 0.46194 0.46982 Eigenvalues --- 0.47210 0.47408 0.47713 0.48232 0.48348 Eigenvalues --- 0.48859 0.49657 0.50181 0.51846 0.52651 Eigenvalues --- 0.53446 0.53723 0.54829 0.55948 0.60557 Eigenvalues --- 0.63774 0.67868 1.28692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.83087542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97210293D-03 Quartic linear search produced a step of -0.69724. 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 3.27311 -0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 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0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.543122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099836 6.702086 2 9 0 -1.709366 11.024749 3.033184 3 9 0 2.316041 9.186774 -0.080005 4 8 0 1.179734 8.318068 4.482417 5 7 0 1.080726 11.283613 4.984206 6 7 0 2.361060 11.070228 5.349726 7 7 0 2.169865 13.016209 4.216801 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571154 4.011323 12.033613 10 6 0 2.970082 12.136230 4.868185 11 6 0 0.988195 12.440466 4.307638 12 6 0 0.046271 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315258 4.392887 15 6 0 -1.255330 7.085046 3.484848 16 6 0 -1.424481 7.891937 5.821393 17 6 0 -2.169792 7.374143 8.069785 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817528 4.523244 11.316922 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202989 6.285348 10.081250 22 6 0 0.691515 5.673569 10.937463 23 6 0 1.888500 5.153235 10.435202 24 6 0 2.174764 5.253225 9.071249 25 6 0 1.270555 5.864711 8.222996 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539324 0.150877 30 6 0 -0.617436 11.000300 0.958850 31 6 0 -0.707421 10.540681 2.257241 32 1 0 4.028816 12.286900 4.998395 33 1 0 0.053860 12.812394 3.921334 34 1 0 1.008405 7.866708 5.325719 35 1 0 -2.084545 8.968641 4.122043 36 1 0 -2.727064 7.230026 8.978977 37 1 0 -1.115759 6.699140 10.485756 38 1 0 0.474528 5.601362 11.993167 39 1 0 3.099676 4.850703 8.684566 40 1 0 1.485477 5.937163 7.167390 41 1 0 1.940655 8.479204 2.377243 42 1 0 0.521422 10.872240 -0.870347 43 1 0 -1.345852 11.710574 0.596882 44 1 0 -0.908385 10.830184 5.203848 45 1 0 0.195543 9.918134 6.240521 46 1 0 -0.401527 6.452382 3.719467 47 1 0 -2.168097 6.508996 3.625463 48 1 0 -1.191317 7.382892 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215838 4.781374 0.000000 5 N 5.380016 3.414397 5.618627 3.009327 0.000000 6 N 6.192349 4.683674 5.747296 3.118035 1.348478 7 N 7.487636 4.518329 5.757472 4.808683 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519863 9 N 9.329232 12.572977 13.232548 9.015958 10.429889 10 C 7.357276 5.147801 5.797556 4.234681 2.076074 11 C 6.301039 3.302321 5.621486 4.130545 1.343359 12 C 3.965785 2.907140 5.890828 2.415276 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753643 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947321 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172784 11.462226 12.324363 7.987084 9.424562 20 C 3.975968 7.545814 9.497683 4.781327 6.237375 21 C 4.689597 8.625909 10.863465 6.114801 7.253305 22 C 6.060854 9.842610 11.677598 6.992807 8.189344 23 C 6.749917 10.109856 11.270395 6.778950 8.243021 24 C 6.283563 9.211687 9.961837 5.607203 7.366575 25 C 4.971301 7.901902 9.003831 4.474275 6.315877 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611921 2.346460 4.927956 4.935733 30 C 6.827427 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274142 6.195306 6.191488 4.912751 3.114164 33 H 6.218852 2.663354 5.854340 4.667051 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347930 4.015142 36 H 2.443600 7.126575 10.551157 6.055242 6.847557 37 H 4.412083 8.637365 11.384238 6.627993 7.490594 38 H 6.755334 10.698776 12.728229 8.018053 9.043284 39 H 7.106302 9.653178 9.809857 5.776405 7.690979 40 H 4.913044 7.292613 7.985896 3.601564 5.789183 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697495 2.321898 6.404438 3.345359 2.051927 45 H 3.620782 3.891051 6.706747 2.572892 2.055823 46 H 4.226025 4.804993 5.412768 2.561887 5.209360 47 H 3.540347 4.577472 6.403786 3.900652 5.932791 48 H 4.648122 3.726064 4.680293 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759331 11.722322 2.081982 12 C 2.438211 3.586493 3.289155 9.915026 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133930 10.287084 6.729204 16 C 4.965312 6.461594 1.301107 8.866071 6.183430 17 C 6.448906 8.093888 2.300771 7.744608 7.703637 18 C 5.726564 7.611443 1.376269 6.844333 7.031904 19 C 8.870106 11.088806 6.465764 1.159165 9.978328 20 C 6.204462 8.280981 2.455568 5.378261 7.499944 21 C 7.201162 9.237244 3.728507 4.819447 8.454421 22 C 7.945698 10.063160 4.866929 3.500990 9.153906 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908108 9.155851 4.228953 3.502546 8.103952 25 C 6.045022 8.246349 2.849687 4.821681 7.312667 26 C 3.639746 4.166816 4.413383 11.320061 4.272196 27 C 4.019919 4.535687 5.173060 11.537775 4.481426 28 C 4.987103 4.958796 6.515458 12.863243 5.143181 29 C 5.577319 5.074915 7.181752 13.920878 5.598566 30 C 5.306234 4.737845 6.659901 13.749198 5.426189 31 C 4.388560 4.271637 5.337406 12.510642 4.784019 32 H 2.094071 2.144407 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394075 1.976846 8.150308 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011622 36 H 7.335368 8.951991 3.340207 7.704441 8.568951 37 H 7.587719 9.486858 4.073723 5.620266 8.821176 38 H 8.809245 10.877775 5.824968 3.481229 9.984871 39 H 7.095718 9.354195 4.862769 3.484676 8.225598 40 H 5.515333 7.699821 2.492519 5.633741 6.776343 41 H 3.965578 4.901114 4.926609 10.764106 4.542946 42 H 6.489436 5.761340 8.250321 14.929341 6.365874 43 H 6.061416 5.212366 7.413744 14.637426 6.087076 44 H 3.281489 3.902382 3.765420 10.639964 4.106206 45 H 2.609655 4.194217 2.692455 8.935608 3.808060 46 H 5.622645 7.067051 2.926145 9.532366 6.707714 47 H 6.655163 7.842921 3.442549 10.482098 7.720817 48 H 5.889252 6.796278 4.133892 11.228944 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643591 4.773661 3.904013 4.684172 18 C 6.702765 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840057 8.887354 8.883169 9.191973 20 C 7.543064 5.242807 5.253157 4.913392 5.438837 21 C 8.522851 6.303615 6.508268 6.130714 6.727514 22 C 9.478054 7.376858 7.568554 7.321245 7.830960 23 C 9.563542 7.551225 7.590091 7.509482 7.869116 24 C 8.703813 6.694715 6.549655 6.559681 6.806540 25 C 7.658349 5.494620 5.295494 5.201497 5.506301 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555855 3.570380 28 C 4.588010 4.769670 3.793192 4.696823 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122997 6.638068 7.567847 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922957 5.584507 5.823651 4.937167 5.689681 37 H 8.692444 6.476413 6.810660 6.305109 7.012925 38 H 10.300706 8.246715 8.533925 8.253622 8.808247 39 H 9.012234 7.143676 6.881394 7.027709 7.141108 40 H 7.121687 4.993666 4.564467 4.567913 4.731888 41 H 4.508348 3.890295 2.720843 3.782160 3.658522 42 H 5.430353 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764013 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266963 6.739079 27 C 4.829670 7.190748 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746481 29 C 6.522131 8.910450 8.509878 12.909592 9.522335 30 C 5.827312 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432962 7.716138 32 H 7.052054 8.484772 7.715500 10.082923 8.017579 33 H 5.477829 7.192277 7.023137 11.447383 8.015576 34 H 2.482994 4.227701 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675848 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815110 6.929827 42 H 7.579455 9.970220 9.581977 13.932386 10.590945 43 H 6.471761 8.679158 8.599749 13.561367 9.809290 44 H 3.046476 4.663578 4.600958 9.540942 5.745946 45 H 2.627855 3.925928 3.451819 7.858084 4.312725 46 H 2.745332 4.785569 4.143136 8.473795 5.016503 47 H 2.699556 4.527746 4.395856 9.378604 5.559730 48 H 3.427598 5.714352 5.376027 10.151408 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055812 9.006738 7.895921 6.684610 27 C 8.710160 9.624337 9.379917 8.153304 7.059980 28 C 10.087069 11.005992 10.743996 9.499086 8.426177 29 C 10.820700 11.836546 11.702805 10.517661 9.367350 30 C 10.277194 11.386840 11.413550 10.326483 9.094317 31 C 8.920618 10.049480 10.131260 9.093672 7.833729 32 H 8.930969 9.494538 9.221117 8.336560 7.697439 33 H 8.978466 10.029731 10.220523 9.389403 8.261655 34 H 5.155894 6.033403 5.851865 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266601 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292161 9.094466 8.717540 7.434478 6.438745 42 H 11.895454 12.902693 12.743287 11.538726 10.407951 43 H 10.986011 12.145942 12.257743 11.220828 9.958780 44 H 6.703892 7.875576 8.210809 7.454198 6.206364 45 H 5.301619 6.350086 6.570063 5.804456 4.638545 46 H 6.367072 7.341714 7.213398 6.059441 4.839730 47 H 6.751952 7.895611 8.041556 7.077711 5.777261 48 H 7.782841 8.869979 8.853391 7.735737 6.466114 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156696 5.741485 6.295208 6.289747 33 H 3.372160 4.275032 4.701523 4.417225 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321530 9.153166 10.512192 11.130703 10.464714 38 H 10.034542 10.649929 12.032407 12.830711 12.332764 39 H 8.115939 8.191268 9.489114 10.602111 10.550883 40 H 5.859797 6.114929 7.462980 8.459460 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613469 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363592 5.229078 0.000000 35 H 2.800940 7.010850 4.403124 3.497060 0.000000 36 H 7.760227 9.330537 8.029703 5.263590 5.198598 37 H 9.090249 9.370210 9.046077 5.700988 6.825396 38 H 10.980989 10.308065 10.831917 7.061988 8.935436 39 H 9.390439 8.351538 9.764932 4.975093 8.040533 40 H 7.078894 7.175811 7.736614 2.709703 5.586506 41 H 3.358034 5.072416 4.971996 3.152421 4.414308 42 H 3.376654 6.981777 5.190666 6.903739 5.944637 43 H 2.129093 6.970833 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453365 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352684 7.436746 6.379489 2.562864 3.053879 47 H 4.501121 8.583172 6.690102 3.850249 2.510662 48 H 3.199863 7.605610 5.764095 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846371 10.143840 7.368288 5.441936 42 H 10.992159 12.208858 13.901595 11.584587 9.481013 43 H 9.604299 11.088608 13.058007 11.499181 9.193490 44 H 5.524521 6.708731 8.680315 7.995883 5.790313 45 H 4.823557 5.486662 7.197589 6.331367 4.286157 46 H 5.803042 6.808354 8.363362 6.282993 3.964140 47 H 5.430694 6.943140 8.821890 7.489586 5.120630 48 H 6.718799 8.075275 9.859768 7.988821 5.621844 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458151148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059745452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10533.chk" B after Tr= -0.000008 0.000018 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3007 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2999 2895. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000235 0.000003455 0.000001015 2 9 0.000002053 0.000003018 0.000001377 3 9 -0.000001178 -0.000000808 -0.000000465 4 8 -0.000000566 -0.000000714 -0.000000338 5 7 0.000003226 -0.000000777 0.000000568 6 7 0.000002846 -0.000002292 -0.000000148 7 7 0.000004812 -0.000001731 0.000000560 8 7 -0.000001063 0.000000668 0.000000112 9 7 -0.000002948 -0.000005497 -0.000002267 10 6 0.000003935 -0.000003005 0.000000122 11 6 0.000004095 -0.000000461 0.000000808 12 6 0.000002077 0.000000464 0.000000585 13 6 0.000000297 0.000000496 0.000000281 14 6 -0.000000616 0.000002160 0.000000420 15 6 -0.000002358 0.000002368 0.000000171 16 6 -0.000000431 0.000001836 0.000000554 17 6 -0.000000464 0.000002193 0.000000595 18 6 -0.000000787 0.000000823 -0.000000287 19 6 -0.000002815 -0.000004319 -0.000002075 20 6 -0.000001376 -0.000000570 -0.000000409 21 6 -0.000001052 -0.000000600 -0.000000469 22 6 -0.000001373 -0.000001909 -0.000000899 23 6 -0.000002064 -0.000003199 -0.000001367 24 6 -0.000002560 -0.000003081 -0.000001397 25 6 -0.000002156 -0.000001779 -0.000001032 26 6 0.000000455 0.000000812 0.000000357 27 6 -0.000000373 -0.000000133 -0.000000183 28 6 -0.000000272 0.000000080 -0.000000033 29 6 0.000000520 0.000001318 0.000000512 30 6 0.000001332 0.000002328 0.000000913 31 6 0.000001125 0.000002146 0.000000897 32 1 0.000004208 -0.000004151 -0.000000275 33 1 0.000004397 0.000000769 0.000001217 34 1 -0.000000832 -0.000000727 -0.000000414 35 1 0.000000044 0.000003190 0.000000931 36 1 -0.000000309 0.000002611 0.000000702 37 1 -0.000000393 0.000000326 0.000000010 38 1 -0.000001172 -0.000001908 -0.000000810 39 1 -0.000003161 -0.000004028 -0.000001914 40 1 -0.000002413 -0.000001773 -0.000001048 41 1 -0.000001127 -0.000001034 -0.000000558 42 1 0.000000561 0.000001464 0.000000552 43 1 0.000002039 0.000003235 0.000001430 44 1 0.000002502 0.000001527 0.000001026 45 1 0.000001867 -0.000000070 0.000000439 46 1 -0.000002982 0.000001311 -0.000000291 47 1 -0.000002963 0.000003392 0.000000325 48 1 -0.000002351 0.000002576 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005497 RMS 0.000001875 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 0.000000047 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 4.09D-12 DEPred=-3.54D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00105 0.00212 0.00304 0.00349 0.00654 Eigenvalues --- 0.00869 0.01153 0.01406 0.01691 0.01792 Eigenvalues --- 0.01858 0.01884 0.01936 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02261 0.02267 0.02280 0.02287 Eigenvalues --- 0.02301 0.02312 0.02322 0.02344 0.02529 Eigenvalues --- 0.02637 0.02725 0.03767 0.03813 0.04581 Eigenvalues --- 0.04996 0.05099 0.05429 0.05449 0.05594 Eigenvalues --- 0.05710 0.05949 0.06201 0.06528 0.06926 Eigenvalues --- 0.07748 0.08111 0.08178 0.09660 0.12884 Eigenvalues --- 0.15307 0.15604 0.15841 0.15912 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16042 0.16091 0.16189 0.16612 0.17389 Eigenvalues --- 0.19161 0.19382 0.21204 0.22044 0.22212 Eigenvalues --- 0.22858 0.22923 0.23302 0.23866 0.24214 Eigenvalues --- 0.24573 0.24735 0.24950 0.24975 0.25060 Eigenvalues --- 0.25100 0.25694 0.25927 0.25980 0.27009 Eigenvalues --- 0.29505 0.30281 0.30735 0.31573 0.32674 Eigenvalues --- 0.33533 0.34203 0.34673 0.34961 0.35042 Eigenvalues --- 0.35095 0.35179 0.35346 0.35862 0.35950 Eigenvalues --- 0.35974 0.36010 0.36030 0.36056 0.36179 Eigenvalues --- 0.36454 0.36468 0.36622 0.36932 0.38525 Eigenvalues --- 0.39245 0.40780 0.41359 0.42497 0.42908 Eigenvalues --- 0.43316 0.44065 0.46137 0.46212 0.47005 Eigenvalues --- 0.47235 0.47437 0.47917 0.48219 0.48340 Eigenvalues --- 0.48864 0.49804 0.50190 0.51877 0.52709 Eigenvalues --- 0.53439 0.53755 0.54908 0.55949 0.60556 Eigenvalues --- 0.63939 0.67855 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.38548650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57516 0.42484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 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 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.446148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099822 6.702081 2 9 0 -1.709361 11.024755 3.033191 3 9 0 2.316033 9.186770 -0.080010 4 8 0 1.179731 8.318060 4.482412 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361071 11.070214 5.349713 7 7 0 2.169873 13.016203 4.216801 8 7 0 -0.477957 7.325379 6.511307 9 7 0 3.571160 4.011345 12.033622 10 6 0 2.970092 12.136217 4.868173 11 6 0 0.988201 12.440464 4.307645 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255340 7.085050 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374129 8.069780 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523261 11.316928 20 6 0 0.070058 6.386975 8.713327 21 6 0 -0.203001 6.285331 10.081247 22 6 0 0.691505 5.673557 10.937462 23 6 0 1.888502 5.153246 10.435207 24 6 0 2.174776 5.253253 9.071257 25 6 0 1.270565 5.864733 8.223002 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412575 10.539328 0.150878 30 6 0 -0.617434 11.000306 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028828 12.286883 4.998375 33 1 0 0.053865 12.812397 3.921351 34 1 0 1.008403 7.866702 5.325716 35 1 0 -2.084546 8.968647 4.122046 36 1 0 -2.727073 7.230007 8.978970 37 1 0 -1.115781 6.699105 10.485750 38 1 0 0.474510 5.601337 11.993163 39 1 0 3.099697 4.850748 8.684578 40 1 0 1.485495 5.937199 7.167399 41 1 0 1.940649 8.479196 2.377237 42 1 0 0.521420 10.872247 -0.870345 43 1 0 -1.345848 11.710585 0.596890 44 1 0 -0.908377 10.830182 5.203854 45 1 0 0.195552 9.918127 6.240521 46 1 0 -0.401539 6.452382 3.719460 47 1 0 -2.168109 6.509003 3.625461 48 1 0 -1.191329 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380030 3.414394 5.618625 3.009329 0.000000 6 N 6.192365 4.683668 5.747284 3.118033 1.348478 7 N 7.487649 4.518324 5.757474 4.808688 2.185639 8 N 2.551289 5.224847 7.397068 2.801741 4.519859 9 N 9.329232 12.572970 13.232552 9.015957 10.429875 10 C 7.357292 5.147795 5.797547 4.234682 2.076074 11 C 6.301051 3.302318 5.621492 4.130550 1.343359 12 C 3.965798 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753635 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947332 18 C 2.538716 6.272164 8.767035 4.106251 5.462214 19 C 8.172785 11.462220 12.324367 7.987083 9.424549 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625912 10.863472 6.114808 7.253315 22 C 6.060853 9.842610 11.677605 6.992813 8.189349 23 C 6.749918 10.109850 11.270399 6.778950 8.243012 24 C 6.283564 9.211677 9.961837 5.607196 7.366552 25 C 4.971302 7.901893 9.003829 4.474268 6.315856 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378067 31 C 5.525196 1.356578 4.054270 3.667802 3.344508 32 H 8.274158 6.195298 6.191474 4.912751 3.114164 33 H 6.218861 2.663355 5.854354 4.667059 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055246 6.847570 37 H 4.412082 8.637373 11.384248 6.628005 7.490617 38 H 6.755333 10.698778 12.728238 8.018061 9.043296 39 H 7.106303 9.653164 9.809853 5.776393 7.690945 40 H 4.913046 7.292599 7.985890 3.601547 5.789149 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895574 43 H 7.261585 2.556965 4.498578 5.743262 5.031813 44 H 3.697508 2.321898 6.404438 3.345359 2.051926 45 H 3.620799 3.891052 6.706745 2.572892 2.055824 46 H 4.226019 4.804993 5.412767 2.561886 5.209360 47 H 3.540334 4.577472 6.403787 3.900652 5.932791 48 H 4.648115 3.726063 4.680294 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796254 12.006405 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849815 0.000000 11 C 2.201876 1.317602 5.759326 11.722305 2.081982 12 C 2.438211 3.586494 3.289150 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133935 10.287096 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448922 8.093898 2.300771 7.744608 7.703652 18 C 5.726571 7.611446 1.376269 6.844333 7.031910 19 C 8.870097 11.088793 6.465765 1.159165 9.978317 20 C 6.204463 8.280979 2.455568 5.378261 7.499945 21 C 7.201180 9.237255 3.728508 4.819447 8.454438 22 C 7.945710 10.063166 4.866930 3.500989 9.153918 23 C 7.816399 10.028650 5.071024 2.586543 8.995754 24 C 6.908085 9.155826 4.228953 3.502546 8.103927 25 C 6.045000 8.246327 2.849687 4.821681 7.312645 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019910 4.535689 5.173060 11.537776 4.481420 28 C 4.987092 4.958797 6.515458 12.863244 5.143172 29 C 5.577307 5.074912 7.181752 13.920877 5.598555 30 C 5.306224 4.737841 6.659900 13.749195 5.426178 31 C 4.388552 4.271634 5.337404 12.510638 4.784011 32 H 2.094071 2.144406 6.871432 10.871462 1.077299 33 H 3.224688 2.146233 6.090819 12.475529 3.139757 34 H 3.477467 5.394077 1.976846 8.150307 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335387 8.952004 3.340207 7.704441 8.568969 37 H 7.587752 9.486883 4.073725 5.620265 8.821208 38 H 8.809266 10.877789 5.824969 3.481228 9.984893 39 H 7.095679 9.354157 4.862768 3.484676 8.225558 40 H 5.515294 7.699785 2.492518 5.633741 6.776304 41 H 3.965569 4.901119 4.926609 10.764109 4.542942 42 H 6.489423 5.761337 8.250321 14.929341 6.365863 43 H 6.061406 5.212359 7.413743 14.637421 6.087065 44 H 3.281490 3.902381 3.765413 10.639949 4.106206 45 H 2.609658 4.194217 2.692449 8.935593 3.808062 46 H 5.622642 7.067053 2.926153 9.532381 6.707713 47 H 6.655161 7.842922 3.442556 10.482112 7.720815 48 H 5.889248 6.796279 4.133897 11.228956 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643599 4.773665 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731198 8.840046 8.887351 8.883171 9.191984 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522858 6.303620 6.508273 6.130716 6.727517 22 C 9.478056 7.376859 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590089 7.509484 7.869125 24 C 8.703790 6.694696 6.549647 6.559682 6.806553 25 C 7.658328 5.494601 5.295485 5.201498 5.506314 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633794 2.525196 3.555856 3.570379 28 C 4.588015 4.769669 3.793192 4.696824 4.574575 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825530 3.692175 4.707535 5.891270 34 H 4.685742 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922967 5.584517 5.823656 4.937167 5.689676 37 H 8.692464 6.476429 6.810670 6.305111 7.012923 38 H 10.300715 8.246722 8.533931 8.253624 8.808250 39 H 9.012200 7.143649 6.881381 7.027709 7.141125 40 H 7.121654 4.993637 4.564451 4.567913 4.731907 41 H 4.508356 3.890295 2.720842 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072750 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909592 9.522335 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432958 7.716137 32 H 7.052058 8.484789 7.715508 10.082915 8.017582 33 H 5.477830 7.192281 7.023134 11.447366 8.015568 34 H 2.482995 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046475 4.663584 4.600956 9.540929 5.745939 45 H 2.627858 3.925940 3.451820 7.858070 4.312720 46 H 2.745333 4.785567 4.143140 8.473810 5.016512 47 H 2.699555 4.527739 4.395857 9.378617 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743997 9.499083 8.426174 29 C 10.820705 11.836551 11.702806 10.517656 9.367346 30 C 10.277197 11.386843 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930990 9.494554 9.221112 8.336535 7.697417 33 H 8.978468 10.029728 10.220509 9.389380 8.261634 34 H 5.155900 6.033408 5.851864 4.713769 3.531412 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438742 42 H 11.895459 12.902698 12.743287 11.538722 10.407947 43 H 10.986014 12.145944 12.257740 11.220821 9.958774 44 H 6.703894 7.875574 8.210797 7.454178 6.206345 45 H 5.301625 6.350087 6.570051 5.804433 4.638522 46 H 6.367076 7.341722 7.213411 6.059459 4.839748 47 H 6.751952 7.895614 8.041568 7.077729 5.777279 48 H 7.782843 8.869984 8.853401 7.735751 6.466127 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156686 5.741472 6.295193 6.289734 33 H 3.372169 4.275045 4.701536 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153176 10.512201 11.130712 10.464722 38 H 10.034548 10.649937 12.032415 12.830717 12.332769 39 H 8.115929 8.191261 9.489108 10.602104 10.550873 40 H 5.859785 6.114919 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403124 3.497061 0.000000 36 H 7.760230 9.330558 8.029707 5.263594 5.198597 37 H 9.090258 9.370248 9.046090 5.700999 6.825397 38 H 10.980994 10.308092 10.831920 7.061995 8.935437 39 H 9.390427 8.351495 9.764901 4.975082 8.040532 40 H 7.078882 7.175771 7.736585 2.709685 5.586505 41 H 3.358034 5.072409 4.972009 3.152422 4.414308 42 H 3.376654 6.981760 5.190678 6.903739 5.944638 43 H 2.129093 6.970820 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562868 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605605 5.764101 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846382 10.143850 7.368282 5.441927 42 H 10.992161 12.208866 13.901602 11.584580 9.481005 43 H 9.604302 11.088616 13.058011 11.499171 9.193480 44 H 5.524528 6.708743 8.680318 7.995857 5.790286 45 H 4.823570 5.486681 7.197596 6.331335 4.286123 46 H 5.803039 6.808355 8.363367 6.283016 3.964164 47 H 5.430685 6.943133 8.821890 7.489610 5.120655 48 H 6.718794 8.075274 9.859772 7.988838 5.621861 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458409794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060004103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000028 0.000003412 0.000000990 2 9 0.000002076 0.000002998 0.000001355 3 9 -0.000001125 -0.000000829 -0.000000500 4 8 -0.000000562 -0.000000739 -0.000000342 5 7 0.000002865 -0.000000753 0.000000519 6 7 0.000002967 -0.000002340 0.000000009 7 7 0.000004745 -0.000001832 0.000000585 8 7 -0.000000989 0.000000660 -0.000000121 9 7 -0.000002948 -0.000005525 -0.000002271 10 6 0.000003999 -0.000002805 0.000000018 11 6 0.000004214 -0.000000468 0.000000741 12 6 0.000001987 0.000000387 0.000000569 13 6 0.000000253 0.000000694 0.000000262 14 6 -0.000000574 0.000002139 0.000000510 15 6 -0.000002365 0.000002345 0.000000153 16 6 -0.000000751 0.000002001 0.000000362 17 6 -0.000000438 0.000002232 0.000000527 18 6 -0.000001012 0.000000763 0.000000178 19 6 -0.000002728 -0.000004355 -0.000002000 20 6 -0.000001371 -0.000000538 -0.000000516 21 6 -0.000000993 -0.000000616 -0.000000317 22 6 -0.000001370 -0.000001883 -0.000000890 23 6 -0.000002209 -0.000003128 -0.000001378 24 6 -0.000002577 -0.000003098 -0.000001459 25 6 -0.000002062 -0.000001862 -0.000001026 26 6 0.000000341 0.000000899 0.000000332 27 6 -0.000000461 -0.000000093 -0.000000088 28 6 -0.000000340 0.000000166 -0.000000112 29 6 0.000000519 0.000001304 0.000000535 30 6 0.000001323 0.000002280 0.000001034 31 6 0.000001305 0.000002019 0.000000842 32 1 0.000004200 -0.000004168 -0.000000253 33 1 0.000004481 0.000000735 0.000001250 34 1 -0.000000793 -0.000000747 -0.000000407 35 1 0.000000078 0.000003134 0.000000954 36 1 -0.000000284 0.000002601 0.000000706 37 1 -0.000000404 0.000000371 0.000000006 38 1 -0.000001155 -0.000001875 -0.000000854 39 1 -0.000003170 -0.000004063 -0.000001928 40 1 -0.000002424 -0.000001791 -0.000001103 41 1 -0.000001093 -0.000001054 -0.000000545 42 1 0.000000560 0.000001458 0.000000561 43 1 0.000002028 0.000003234 0.000001416 44 1 0.000002629 0.000001499 0.000001047 45 1 0.000001885 -0.000000036 0.000000403 46 1 -0.000002991 0.000001313 -0.000000300 47 1 -0.000002950 0.000003396 0.000000320 48 1 -0.000002346 0.000002561 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000001875 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 0.000000028 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= 1.64D-11 DEPred=-1.45D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00212 0.00283 0.00345 0.00648 Eigenvalues --- 0.00866 0.01150 0.01407 0.01690 0.01791 Eigenvalues --- 0.01858 0.01872 0.01937 0.02113 0.02121 Eigenvalues --- 0.02183 0.02192 0.02225 0.02234 0.02239 Eigenvalues --- 0.02253 0.02260 0.02268 0.02281 0.02290 Eigenvalues --- 0.02302 0.02311 0.02323 0.02338 0.02512 Eigenvalues --- 0.02610 0.02704 0.03771 0.03813 0.04571 Eigenvalues --- 0.04985 0.05065 0.05382 0.05445 0.05589 Eigenvalues --- 0.05710 0.05959 0.05989 0.06529 0.06803 Eigenvalues --- 0.07744 0.07812 0.08183 0.09619 0.12871 Eigenvalues --- 0.15045 0.15597 0.15817 0.15907 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16039 0.16087 0.16183 0.16605 0.17391 Eigenvalues --- 0.19134 0.19379 0.21124 0.22043 0.22252 Eigenvalues --- 0.22855 0.22892 0.23250 0.23863 0.24205 Eigenvalues --- 0.24575 0.24749 0.24934 0.24974 0.25059 Eigenvalues --- 0.25081 0.25664 0.25833 0.25952 0.27034 Eigenvalues --- 0.29512 0.30178 0.30736 0.31298 0.32658 Eigenvalues --- 0.33525 0.34283 0.34606 0.34960 0.35035 Eigenvalues --- 0.35083 0.35168 0.35344 0.35860 0.35951 Eigenvalues --- 0.35957 0.36006 0.36029 0.36054 0.36175 Eigenvalues --- 0.36454 0.36469 0.36621 0.36873 0.38534 Eigenvalues --- 0.39278 0.40655 0.41302 0.42439 0.42910 Eigenvalues --- 0.43286 0.43970 0.46118 0.46218 0.46979 Eigenvalues --- 0.47209 0.47417 0.47736 0.48188 0.48329 Eigenvalues --- 0.48859 0.49672 0.50173 0.51846 0.52623 Eigenvalues --- 0.53461 0.53735 0.54838 0.55959 0.60568 Eigenvalues --- 0.63773 0.67824 1.28691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.55519110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93952278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 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 0.000034 0.000004 NO Predicted change in Energy=-1.049727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099849 6.702090 2 9 0 -1.709373 11.024740 3.033177 3 9 0 2.316053 9.186780 -0.079997 4 8 0 1.179736 8.318077 4.482423 5 7 0 1.080715 11.283620 4.984208 6 7 0 2.361047 11.070243 5.349739 7 7 0 2.169853 13.016216 4.216802 8 7 0 -0.477955 7.325374 6.511304 9 7 0 3.571150 4.011302 12.033603 10 6 0 2.970068 12.136245 4.868198 11 6 0 0.988185 12.440469 4.307632 12 6 0 0.046263 10.312487 5.238150 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255319 7.085041 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169786 7.374155 8.069789 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817525 4.523228 11.316913 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202972 6.285374 10.081254 22 6 0 0.691530 5.673589 10.937465 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174748 5.253188 9.071238 25 6 0 1.270540 5.864680 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219088 9.180644 1.990402 28 6 0 1.312085 9.638370 0.689193 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028801 12.286920 4.998415 33 1 0 0.053852 12.812391 3.921319 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727056 7.230042 8.978983 37 1 0 -1.115729 6.699193 10.485765 38 1 0 0.474556 5.601404 11.993172 39 1 0 3.099646 4.850641 8.684550 40 1 0 1.485450 5.937112 7.167378 41 1 0 1.940663 8.479213 2.377251 42 1 0 0.521428 10.872236 -0.870347 43 1 0 -1.345854 11.710563 0.596874 44 1 0 -0.908395 10.830185 5.203843 45 1 0 0.195532 9.918141 6.240521 46 1 0 -0.401515 6.452381 3.719473 47 1 0 -2.168085 6.508988 3.625462 48 1 0 -1.191304 7.382885 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414401 5.618627 3.009326 0.000000 6 N 6.192332 4.683679 5.747303 3.118036 1.348478 7 N 7.487621 4.518333 5.757468 4.808680 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329231 12.572983 13.232541 9.015957 10.429902 10 C 7.357259 5.147807 5.797561 4.234681 2.076074 11 C 6.301026 3.302324 5.621478 4.130540 1.343359 12 C 3.965771 2.907141 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947309 18 C 2.538716 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324356 7.987082 9.424573 20 C 3.975968 7.545816 9.497679 4.781324 6.237377 21 C 4.689598 8.625904 10.863455 6.114791 7.253289 22 C 6.060854 9.842608 11.677587 6.992798 8.189334 23 C 6.749917 10.109861 11.270389 6.778949 8.243030 24 C 6.283562 9.211699 9.961838 5.607211 7.366603 25 C 4.971300 7.901914 9.003832 4.474285 6.315904 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827424 2.344307 3.601858 4.779091 4.378074 31 C 5.525187 1.356578 4.054270 3.667802 3.344514 32 H 8.274124 6.195312 6.191498 4.912752 3.114164 33 H 6.218841 2.663353 5.854327 4.667045 2.126339 34 H 4.151502 4.755547 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847543 37 H 4.412085 8.637352 11.384223 6.627975 7.490559 38 H 6.755335 10.698769 12.728215 8.018039 9.043263 39 H 7.106301 9.653195 9.809862 5.776420 7.691023 40 H 4.913042 7.292631 7.985905 3.601588 5.789231 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031820 44 H 3.697481 2.321898 6.404437 3.345359 2.051927 45 H 3.620765 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804994 5.412771 2.561888 5.209360 47 H 3.540362 4.577470 6.403788 3.900653 5.932791 48 H 4.648130 3.726064 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796276 12.006435 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849840 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915037 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226274 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287072 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093876 2.300771 7.744608 7.703622 18 C 5.726558 7.611440 1.376269 6.844332 7.031898 19 C 8.870115 11.088819 6.465763 1.159165 9.978338 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201138 9.237225 3.728506 4.819447 8.454397 22 C 7.945680 10.063146 4.866928 3.500989 9.153887 23 C 7.816411 10.028670 5.071023 2.586543 8.995768 24 C 6.908139 9.155882 4.228954 3.502546 8.103984 25 C 6.045052 8.246379 2.849689 4.821681 7.312697 26 C 3.639752 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173059 11.537772 4.481431 28 C 4.987111 4.958794 6.515457 12.863239 5.143187 29 C 5.577327 5.074915 7.181752 13.920876 5.598574 30 C 5.306242 4.737848 6.659901 13.749200 5.426197 31 C 4.388567 4.271640 5.337407 12.510645 4.784025 32 H 2.094071 2.144407 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090829 12.475564 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335349 8.951977 3.340207 7.704439 8.568932 37 H 7.587675 9.486819 4.073720 5.620266 8.821130 38 H 8.809214 10.877749 5.824966 3.481228 9.984838 39 H 7.095769 9.354245 4.862770 3.484676 8.225652 40 H 5.515388 7.699871 2.492521 5.633741 6.776398 41 H 3.965582 4.901110 4.926607 10.764100 4.542948 42 H 6.489444 5.761340 8.250320 14.929339 6.365882 43 H 6.061423 5.212370 7.413745 14.637428 6.087085 44 H 3.281489 3.902383 3.765426 10.639977 4.106206 45 H 2.609653 4.194217 2.692461 8.935622 3.808059 46 H 5.622647 7.067050 2.926137 9.532350 6.707716 47 H 6.655164 7.842921 3.442544 10.482084 7.720818 48 H 5.889256 6.796278 4.133887 11.228931 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056496 4.643582 4.773657 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327067 19 C 10.731226 8.840067 8.887356 8.883167 9.191962 20 C 7.543068 5.242810 5.253157 4.913391 5.438831 21 C 8.522837 6.303603 6.508259 6.130712 6.727514 22 C 9.478045 7.376852 7.568547 7.321243 7.830957 23 C 9.563553 7.551233 7.590092 7.509480 7.869106 24 C 8.703842 6.694738 6.549664 6.559680 6.806524 25 C 7.658377 5.494643 5.295504 5.201496 5.506287 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633794 2.525196 3.555856 3.570381 28 C 4.588003 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891262 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922946 5.584496 5.823647 4.937168 5.689686 37 H 8.692412 6.476387 6.810644 6.305105 7.012929 38 H 10.300687 8.246701 8.533915 8.253619 8.808246 39 H 9.012278 7.143710 6.881410 7.027709 7.141088 40 H 7.121732 4.993705 4.564487 4.567914 4.731867 41 H 4.508341 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043218 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559768 11.432964 7.716138 32 H 7.052051 8.484755 7.715493 10.082932 8.017575 33 H 5.477829 7.192272 7.023138 11.447398 8.015582 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590943 43 H 6.471760 8.679156 8.599749 13.561370 9.809291 44 H 3.046475 4.663571 4.600959 9.540955 5.745951 45 H 2.627852 3.925915 3.451817 7.858097 4.312729 46 H 2.745331 4.785572 4.143132 8.473780 5.016495 47 H 2.699557 4.527754 4.395855 9.378591 5.559725 48 H 3.427598 5.714356 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710151 9.624328 9.379914 8.153308 7.059985 28 C 10.087060 11.005983 10.743992 9.499089 8.426181 29 C 10.820691 11.836539 11.702804 10.517665 9.367355 30 C 10.277187 11.386835 11.413551 10.326491 9.094324 31 C 8.920611 10.049475 10.131262 9.093681 7.833738 32 H 8.930940 9.494515 9.221122 8.336593 7.697469 33 H 8.978457 10.029727 10.220536 9.389431 8.261681 34 H 5.155884 6.033394 5.851863 4.713783 3.531429 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292150 9.094455 8.717534 7.434480 6.438748 42 H 11.895445 12.902686 12.743285 11.538730 10.407955 43 H 10.986005 12.145938 12.257745 11.220836 9.958789 44 H 6.703884 7.875573 8.210819 7.454220 6.206387 45 H 5.301605 6.350079 6.570073 5.804484 4.638573 46 H 6.367068 7.341707 7.213384 6.059421 4.839711 47 H 6.751956 7.895611 8.041545 7.077691 5.777241 48 H 7.782839 8.869974 8.853381 7.735722 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741495 6.295219 6.289757 33 H 3.372151 4.275021 4.701510 4.417213 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235223 8.259368 9.530757 9.937007 9.109769 37 H 8.321515 9.153150 10.512177 11.130689 10.464700 38 H 10.034531 10.649916 12.032394 12.830699 12.332754 39 H 8.115953 8.191278 9.489123 10.602121 10.550897 40 H 5.859814 6.114943 7.462991 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330516 8.029696 5.263585 5.198599 37 H 9.090235 9.370159 9.046052 5.700972 6.825393 38 H 10.980980 10.308027 10.831904 7.061976 8.935435 39 H 9.390453 8.351596 9.764972 4.975107 8.040536 40 H 7.078910 7.175868 7.736655 2.709728 5.586509 41 H 3.358034 5.072421 4.971985 3.152420 4.414308 42 H 3.376654 6.981788 5.190655 6.903739 5.944637 43 H 2.129093 6.970844 3.771622 6.532973 4.526656 44 H 2.967607 5.151716 2.549495 3.531450 2.453365 45 H 4.131517 4.674173 3.711530 2.388717 3.253964 46 H 4.352685 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605614 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846355 10.143826 7.368296 5.441949 42 H 10.992158 12.208844 13.901583 11.584596 9.481024 43 H 9.604297 11.088595 13.057999 11.499195 9.193505 44 H 5.524512 6.708709 8.680305 7.995915 5.790347 45 H 4.823542 5.486631 7.197574 6.331406 4.286203 46 H 5.803046 6.808356 8.363358 6.282968 3.964112 47 H 5.430704 6.943154 8.821895 7.489558 5.120598 48 H 6.718804 8.075277 9.859766 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187962 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458807582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060401864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3066 1646. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000063 0.000003352 0.000000997 2 9 0.000002090 0.000003015 0.000001353 3 9 -0.000001087 -0.000000840 -0.000000527 4 8 -0.000000563 -0.000000689 -0.000000382 5 7 0.000003216 -0.000000731 0.000000343 6 7 0.000002872 -0.000002257 0.000000052 7 7 0.000004856 -0.000001800 0.000000524 8 7 -0.000001022 0.000000673 -0.000000087 9 7 -0.000003010 -0.000005456 -0.000002339 10 6 0.000003963 -0.000002986 0.000000038 11 6 0.000004065 -0.000000374 0.000000979 12 6 0.000001969 0.000000339 0.000000545 13 6 0.000000293 0.000000558 0.000000213 14 6 -0.000000646 0.000002098 0.000000507 15 6 -0.000002320 0.000002410 0.000000182 16 6 -0.000000528 0.000001946 0.000000489 17 6 -0.000000521 0.000002249 0.000000539 18 6 -0.000000933 0.000000784 -0.000000014 19 6 -0.000002598 -0.000004470 -0.000001847 20 6 -0.000001329 -0.000000582 -0.000000444 21 6 -0.000001055 -0.000000597 -0.000000422 22 6 -0.000001416 -0.000001884 -0.000000893 23 6 -0.000002188 -0.000003120 -0.000001464 24 6 -0.000002515 -0.000003099 -0.000001428 25 6 -0.000002163 -0.000001777 -0.000001050 26 6 0.000000398 0.000000861 0.000000368 27 6 -0.000000383 -0.000000109 -0.000000178 28 6 -0.000000367 0.000000099 0.000000087 29 6 0.000000527 0.000001334 0.000000464 30 6 0.000001337 0.000002311 0.000000930 31 6 0.000001166 0.000002092 0.000000968 32 1 0.000004199 -0.000004147 -0.000000279 33 1 0.000004396 0.000000715 0.000001220 34 1 -0.000000831 -0.000000760 -0.000000371 35 1 0.000000060 0.000003174 0.000000938 36 1 -0.000000302 0.000002645 0.000000706 37 1 -0.000000398 0.000000323 0.000000007 38 1 -0.000001166 -0.000001899 -0.000000807 39 1 -0.000003157 -0.000004043 -0.000001925 40 1 -0.000002408 -0.000001771 -0.000001082 41 1 -0.000001114 -0.000001042 -0.000000584 42 1 0.000000548 0.000001467 0.000000554 43 1 0.000002036 0.000003233 0.000001420 44 1 0.000002538 0.000001532 0.000001019 45 1 0.000001890 -0.000000037 0.000000437 46 1 -0.000002995 0.000001308 -0.000000292 47 1 -0.000002971 0.000003374 0.000000319 48 1 -0.000002368 0.000002580 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005456 RMS 0.000001875 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 0.000000029 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= -4.37D-11 DEPred=-1.05D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00211 0.00295 0.00346 0.00649 Eigenvalues --- 0.00869 0.01153 0.01410 0.01691 0.01793 Eigenvalues --- 0.01859 0.01881 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02241 Eigenvalues --- 0.02253 0.02261 0.02267 0.02280 0.02289 Eigenvalues --- 0.02302 0.02312 0.02322 0.02341 0.02522 Eigenvalues --- 0.02624 0.02714 0.03769 0.03812 0.04580 Eigenvalues --- 0.04998 0.05086 0.05415 0.05444 0.05589 Eigenvalues --- 0.05710 0.05928 0.06027 0.06527 0.06883 Eigenvalues --- 0.07747 0.08086 0.08181 0.09623 0.12877 Eigenvalues --- 0.15170 0.15581 0.15840 0.15907 0.15984 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16044 0.16085 0.16189 0.16608 0.17375 Eigenvalues --- 0.19155 0.19369 0.21171 0.22043 0.22235 Eigenvalues --- 0.22877 0.22914 0.23293 0.23866 0.24215 Eigenvalues --- 0.24572 0.24757 0.24948 0.24977 0.25048 Eigenvalues --- 0.25093 0.25676 0.25928 0.25972 0.27010 Eigenvalues --- 0.29500 0.30279 0.30739 0.31392 0.32700 Eigenvalues --- 0.33450 0.34187 0.34668 0.34961 0.35038 Eigenvalues --- 0.35086 0.35172 0.35347 0.35862 0.35951 Eigenvalues --- 0.35960 0.36007 0.36030 0.36056 0.36183 Eigenvalues --- 0.36453 0.36469 0.36620 0.36875 0.38532 Eigenvalues --- 0.39269 0.40648 0.41375 0.42477 0.42912 Eigenvalues --- 0.43302 0.44006 0.46127 0.46218 0.46997 Eigenvalues --- 0.47215 0.47383 0.47743 0.48238 0.48386 Eigenvalues --- 0.48867 0.49673 0.50202 0.51879 0.52690 Eigenvalues --- 0.53470 0.53751 0.54886 0.55949 0.60565 Eigenvalues --- 0.63883 0.67833 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.18548034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57806030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 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D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000053 0.000004 NO Predicted change in Energy=-2.095165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901376 8.099802 6.702074 2 9 0 -1.709353 11.024764 3.033200 3 9 0 2.316023 9.186767 -0.080016 4 8 0 1.179727 8.318047 4.482405 5 7 0 1.080746 11.283597 4.984202 6 7 0 2.361085 11.070196 5.349695 7 7 0 2.169884 13.016195 4.216803 8 7 0 -0.477958 7.325382 6.511308 9 7 0 3.571166 4.011373 12.033633 10 6 0 2.970106 12.136199 4.868157 11 6 0 0.988210 12.440462 4.307656 12 6 0 0.046287 10.312471 5.238153 13 6 0 0.063993 9.133614 4.235428 14 6 0 -1.255448 8.315261 4.392888 15 6 0 -1.255353 7.085054 3.484841 16 6 0 -1.424485 7.891933 5.821392 17 6 0 -2.169807 7.374112 8.069774 18 6 0 -0.875856 7.028285 7.794868 19 6 0 2.817537 4.523282 11.316937 20 6 0 0.070056 6.386976 8.713328 21 6 0 -0.203016 6.285308 10.081243 22 6 0 0.691492 5.673541 10.937461 23 6 0 1.888505 5.153260 10.435213 24 6 0 2.174792 5.253290 9.071268 25 6 0 1.270579 5.864763 8.223010 26 6 0 0.188449 9.632092 2.808212 27 6 0 1.219072 9.180631 1.990390 28 6 0 1.312067 9.638366 0.689184 29 6 0 0.412572 10.539334 0.150880 30 6 0 -0.617432 11.000315 0.958861 31 6 0 -0.707416 10.540691 2.257250 32 1 0 4.028844 12.286858 4.998348 33 1 0 0.053871 12.812403 3.921376 34 1 0 1.008401 7.866694 5.325711 35 1 0 -2.084547 8.968654 4.122051 36 1 0 -2.727084 7.229984 8.978961 37 1 0 -1.115810 6.699058 10.485741 38 1 0 0.474486 5.601303 11.993159 39 1 0 3.099725 4.850808 8.684594 40 1 0 1.485520 5.937246 7.167410 41 1 0 1.940640 8.479187 2.377228 42 1 0 0.521417 10.872255 -0.870342 43 1 0 -1.345842 11.710599 0.596900 44 1 0 -0.908366 10.830178 5.203860 45 1 0 0.195564 9.918118 6.240521 46 1 0 -0.401555 6.452382 3.719450 47 1 0 -2.168125 6.509012 3.625458 48 1 0 -1.191345 7.382908 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841173 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650802 4.215838 4.781374 0.000000 5 N 5.380049 3.414389 5.618623 3.009332 0.000000 6 N 6.192387 4.683661 5.747269 3.118031 1.348478 7 N 7.487668 4.518317 5.757476 4.808695 2.185639 8 N 2.551289 5.224844 7.397069 2.801740 4.519853 9 N 9.329233 12.572961 13.232558 9.015957 10.429857 10 C 7.357313 5.147786 5.797534 4.234684 2.076073 11 C 6.301067 3.302315 5.621503 4.130559 1.343359 12 C 3.965815 2.907138 5.890826 2.415278 1.441416 13 C 3.993310 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065320 5.789801 2.436821 3.823411 15 C 3.753624 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203545 7.105957 2.959118 4.298890 17 C 1.712432 6.237496 9.477736 4.997960 5.947345 18 C 2.538716 6.272164 8.767037 4.106254 5.462216 19 C 8.172785 11.462212 12.324372 7.987083 9.424533 20 C 3.975968 7.545808 9.497689 4.781329 6.237368 21 C 4.689597 8.625915 10.863481 6.114818 7.253327 22 C 6.060853 9.842611 11.677614 6.992820 8.189355 23 C 6.749918 10.109843 11.270403 6.778950 8.242998 24 C 6.283565 9.211664 9.961836 5.607187 7.366521 25 C 4.971303 7.901881 9.003827 4.474258 6.315827 26 C 5.201644 2.364701 3.614795 2.347822 2.873778 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605158 29 C 7.736389 3.611922 2.346460 4.927956 4.935725 30 C 6.827436 2.344307 3.601858 4.779091 4.378062 31 C 5.525202 1.356578 4.054270 3.667801 3.344503 32 H 8.274181 6.195288 6.191454 4.912751 3.114164 33 H 6.218872 2.663356 5.854375 4.667069 2.126339 34 H 4.151514 4.755544 5.716149 0.971719 3.434689 35 H 2.842293 2.356683 6.088511 3.347929 4.015139 36 H 2.443599 7.126584 10.551161 6.055251 6.847586 37 H 4.412082 8.637383 11.384261 6.628021 7.490646 38 H 6.755332 10.698782 12.728251 8.018072 9.043311 39 H 7.106304 9.653145 9.809848 5.776377 7.690900 40 H 4.913048 7.292581 7.985882 3.601524 5.789102 41 H 6.503334 4.498079 2.584499 2.244265 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895569 43 H 7.261590 2.556965 4.498578 5.743262 5.031807 44 H 3.697525 2.321897 6.404438 3.345359 2.051926 45 H 3.620821 3.891052 6.706744 2.572892 2.055824 46 H 4.226009 4.804993 5.412766 2.561886 5.209362 47 H 3.540316 4.577473 6.403788 3.900651 5.932791 48 H 4.648104 3.726062 4.680296 3.266280 5.181853 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840778 6.682901 0.000000 9 N 9.796240 12.006384 7.607506 0.000000 10 C 1.318768 1.356101 6.142723 10.849798 0.000000 11 C 2.201876 1.317602 5.759320 11.722283 2.081982 12 C 2.438211 3.586494 3.289142 9.914997 3.465775 13 C 3.204461 4.416962 2.956864 9.967429 4.226270 14 C 4.645907 5.819165 2.464154 10.010028 5.716708 15 C 5.695406 6.888138 3.133943 10.287111 6.729200 16 C 4.965319 6.461598 1.301106 8.866072 6.183436 17 C 6.448941 8.093911 2.300771 7.744609 7.703670 18 C 5.726578 7.611448 1.376269 6.844334 7.031916 19 C 8.870084 11.088775 6.465765 1.159165 9.978303 20 C 6.204464 8.280975 2.455569 5.378261 7.499946 21 C 7.201202 9.237270 3.728510 4.819447 8.454460 22 C 7.945725 10.063173 4.866932 3.500989 9.153933 23 C 7.816390 10.028636 5.071025 2.586543 8.995744 24 C 6.908053 9.155793 4.228953 3.502546 8.103894 25 C 6.044970 8.246297 2.849686 4.821681 7.312615 26 C 3.639729 4.166817 4.413381 11.320056 4.272183 27 C 4.019898 4.535692 5.173061 11.537778 4.481411 28 C 4.987077 4.958797 6.515459 12.863247 5.143159 29 C 5.577292 5.074909 7.181752 13.920877 5.598541 30 C 5.306211 4.737835 6.659899 13.749191 5.426165 31 C 4.388541 4.271630 5.337402 12.510633 4.784000 32 H 2.094071 2.144406 6.871430 10.871448 1.077299 33 H 3.224688 2.146234 6.090811 12.475504 3.139757 34 H 3.477464 5.394078 1.976846 8.150306 4.720839 35 H 5.068257 5.872967 3.315119 10.915808 6.011617 36 H 7.335411 8.952021 3.340207 7.704443 8.568992 37 H 7.587793 9.486916 4.073728 5.620264 8.821250 38 H 8.809293 10.877808 5.824971 3.481228 9.984920 39 H 7.095627 9.354106 4.862767 3.484677 8.225504 40 H 5.515240 7.699737 2.492516 5.633741 6.776251 41 H 3.965559 4.901125 4.926611 10.764113 4.542936 42 H 6.489408 5.761333 8.250321 14.929342 6.365847 43 H 6.061393 5.212351 7.413742 14.637416 6.087051 44 H 3.281491 3.902380 3.765404 10.639931 4.106206 45 H 2.609661 4.194216 2.692441 8.935574 3.808064 46 H 5.622640 7.067057 2.926164 9.532402 6.707712 47 H 6.655158 7.842923 3.442565 10.482132 7.720813 48 H 5.889242 6.796280 4.133904 11.228973 6.768178 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434332 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477726 17 C 7.056522 4.643609 4.773670 3.904012 4.684164 18 C 6.702764 4.262982 4.240913 3.657030 4.327075 19 C 10.731178 8.840031 8.887347 8.883173 9.191999 20 C 7.543052 5.242796 5.253156 4.913394 5.438850 21 C 8.522866 6.303627 6.508279 6.130719 6.727520 22 C 9.478057 7.376861 7.568561 7.321250 7.830972 23 C 9.563514 7.551202 7.590085 7.509486 7.869138 24 C 8.703758 6.694671 6.549636 6.559684 6.806572 25 C 7.658299 5.494576 5.295474 5.201498 5.506332 26 C 3.282513 2.527398 1.516877 2.515965 3.004961 27 C 4.006185 3.633793 2.525196 3.555856 3.570380 28 C 4.588024 4.769668 3.793192 4.696824 4.574576 29 C 4.606998 5.105485 4.333715 5.071826 5.082255 30 C 3.983282 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122991 6.638065 7.567840 33 H 1.077285 2.825529 3.692183 4.707539 5.891277 34 H 4.685744 2.629668 1.919821 2.489253 3.020653 35 H 4.640015 2.755355 2.157844 1.089808 2.154425 36 H 7.922978 5.584529 5.823661 4.937166 5.689670 37 H 8.692488 6.476450 6.810684 6.305115 7.012921 38 H 10.300726 8.246730 8.533939 8.253627 8.808253 39 H 9.012154 7.143613 6.881364 7.027710 7.141148 40 H 7.121610 4.993598 4.564431 4.567913 4.731930 41 H 4.508367 3.890295 2.720843 3.782160 3.658522 42 H 5.430362 6.152464 5.413039 6.115313 6.038826 43 H 4.444121 5.043215 4.676256 5.093723 5.453811 44 H 2.644464 1.086536 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175316 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598856 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266959 6.739079 27 C 4.829671 7.190753 6.535540 10.546586 7.370389 28 C 6.072751 8.468967 7.879738 11.890318 8.746485 29 C 6.522133 8.910454 8.509880 12.909592 9.522337 30 C 5.827314 8.131686 7.910424 12.690182 9.049160 31 C 4.498134 6.778735 6.559770 11.432953 7.716135 32 H 7.052061 8.484811 7.715517 10.082904 8.017586 33 H 5.477830 7.192284 7.023129 11.447344 8.015558 34 H 2.482996 4.227709 3.217155 7.095503 3.813921 35 H 2.117255 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598120 2.933465 37 H 4.824353 2.720938 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666326 3.396783 39 H 6.157503 5.874780 4.619336 2.667608 3.396989 40 H 3.755089 4.029920 2.675849 4.581718 2.143748 41 H 4.850897 7.107886 6.276033 9.815117 6.929833 42 H 7.579456 9.970224 9.581980 13.932386 10.590948 43 H 6.471763 8.679164 8.599750 13.561358 9.809288 44 H 3.046475 4.663593 4.600954 9.540912 5.745931 45 H 2.627861 3.925954 3.451821 7.858053 4.312712 46 H 2.745333 4.785564 4.143146 8.473829 5.016523 47 H 2.699555 4.527731 4.395860 9.378635 5.559745 48 H 3.427597 5.714345 5.376032 10.151435 6.476093 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015684 9.055820 9.006735 7.895906 6.684595 27 C 8.710175 9.624350 9.379920 8.153296 7.059971 28 C 10.087083 11.006004 10.744000 9.499079 8.426169 29 C 10.820711 11.836556 11.702806 10.517651 9.367340 30 C 10.277203 11.386846 11.413546 10.326469 9.094303 31 C 8.920626 10.049485 10.131253 9.093655 7.833713 32 H 8.931017 9.494575 9.221105 8.336502 7.697387 33 H 8.978469 10.029724 10.220490 9.389349 8.261605 34 H 5.155909 6.033414 5.851864 4.713761 3.531402 35 H 6.800917 8.063124 8.378447 7.512699 6.140755 36 H 2.911761 4.236141 5.266603 5.286230 4.291456 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398470 3.862279 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292178 9.094482 8.717547 7.434474 6.438739 42 H 11.895465 12.902704 12.743288 11.538718 10.407942 43 H 10.986018 12.145946 12.257736 11.220812 9.958765 44 H 6.703897 7.875572 8.210782 7.454153 6.206321 45 H 5.301634 6.350089 6.570035 5.804403 4.638492 46 H 6.367083 7.341732 7.213429 6.059483 4.839771 47 H 6.751952 7.895620 8.041584 7.077755 5.777303 48 H 7.782848 8.869991 8.853415 7.735769 6.466143 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156851 5.156672 5.741453 6.295173 6.289716 33 H 3.372184 4.275063 4.701556 4.417255 3.537062 34 H 3.182256 3.590987 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235234 8.259376 9.530763 9.937014 9.109777 37 H 8.321553 9.153189 10.512214 11.130724 10.464733 38 H 10.034557 10.649948 12.032425 12.830726 12.332775 39 H 8.115915 8.191251 9.489099 10.602093 10.550860 40 H 5.859769 6.114906 7.462961 8.459440 8.282703 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452343 46 H 3.359913 3.613783 4.719057 5.486408 5.324580 47 H 3.996869 4.613470 5.525061 5.914067 5.448596 48 H 2.664276 3.040382 3.797226 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744117 0.000000 33 H 2.917113 4.151684 0.000000 34 H 4.416983 5.363590 5.229084 0.000000 35 H 2.800941 7.010843 4.403125 3.497062 0.000000 36 H 7.760234 9.330585 8.029712 5.263599 5.198596 37 H 9.090269 9.370297 9.046105 5.701013 6.825398 38 H 10.981000 10.308127 10.831923 7.062005 8.935437 39 H 9.390412 8.351438 9.764858 4.975067 8.040530 40 H 7.078866 7.175716 7.736545 2.709661 5.586503 41 H 3.358035 5.072398 4.972027 3.152423 4.414308 42 H 3.376654 6.981738 5.190697 6.903740 5.944639 43 H 2.129093 6.970801 3.771646 6.532972 4.526659 44 H 2.967607 5.151717 2.549485 3.531442 2.453362 45 H 4.131515 4.674180 3.711521 2.388708 3.253967 46 H 4.352683 7.436741 6.379502 2.562875 3.053879 47 H 4.501122 8.583167 6.690110 3.850257 2.510663 48 H 3.199862 7.605598 5.764109 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269024 0.000000 38 H 4.689140 2.450799 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764338 4.284693 4.941952 2.467357 0.000000 41 H 8.181139 8.846396 10.143862 7.368274 5.441915 42 H 10.992163 12.208878 13.901611 11.584571 9.480995 43 H 9.604306 11.088626 13.058017 11.499156 9.193466 44 H 5.524539 6.708760 8.680322 7.995822 5.790251 45 H 4.823587 5.486706 7.197606 6.331293 4.286076 46 H 5.803034 6.808356 8.363375 6.283045 3.964195 47 H 5.430675 6.943124 8.821890 7.489643 5.120690 48 H 6.718788 8.075273 9.859777 7.988860 5.621882 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476701 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438427 6.187960 4.650315 4.327087 47 H 4.724576 6.817898 6.074934 4.769782 4.903834 48 H 3.318898 5.105520 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458638059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060232391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 -0.000022 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000038 0.000003584 0.000001035 2 9 0.000002044 0.000002975 0.000001385 3 9 -0.000001210 -0.000000803 -0.000000440 4 8 -0.000000444 -0.000000758 -0.000000291 5 7 0.000002643 -0.000000744 0.000000883 6 7 0.000003045 -0.000002504 -0.000000282 7 7 0.000004630 -0.000001794 0.000000722 8 7 -0.000000970 0.000000640 0.000000009 9 7 -0.000002894 -0.000005585 -0.000002249 10 6 0.000003979 -0.000002631 0.000000135 11 6 0.000004338 -0.000000730 0.000000283 12 6 0.000002012 0.000000569 0.000000654 13 6 0.000000208 0.000000715 0.000000389 14 6 -0.000000450 0.000002253 0.000000462 15 6 -0.000002429 0.000002265 0.000000100 16 6 -0.000000895 0.000001901 0.000000424 17 6 -0.000000323 0.000002128 0.000000515 18 6 -0.000000969 0.000000809 0.000000121 19 6 -0.000002842 -0.000004253 -0.000002056 20 6 -0.000001436 -0.000000493 -0.000000553 21 6 -0.000000960 -0.000000622 -0.000000297 22 6 -0.000001478 -0.000001813 -0.000000859 23 6 -0.000002124 -0.000003179 -0.000001342 24 6 -0.000002657 -0.000003060 -0.000001606 25 6 -0.000001977 -0.000001925 -0.000001016 26 6 0.000000362 0.000000902 0.000000318 27 6 -0.000000453 -0.000000144 -0.000000040 28 6 -0.000000279 0.000000203 -0.000000344 29 6 0.000000535 0.000001274 0.000000599 30 6 0.000001317 0.000002282 0.000001086 31 6 0.000001297 0.000002047 0.000000697 32 1 0.000004215 -0.000004192 -0.000000234 33 1 0.000004537 0.000000810 0.000001274 34 1 -0.000000812 -0.000000734 -0.000000452 35 1 0.000000050 0.000003136 0.000000935 36 1 -0.000000292 0.000002563 0.000000705 37 1 -0.000000384 0.000000374 0.000000022 38 1 -0.000001157 -0.000001872 -0.000000840 39 1 -0.000003145 -0.000004080 -0.000001933 40 1 -0.000002416 -0.000001822 -0.000001057 41 1 -0.000001109 -0.000001039 -0.000000510 42 1 0.000000576 0.000001449 0.000000563 43 1 0.000002022 0.000003235 0.000001420 44 1 0.000002676 0.000001458 0.000001084 45 1 0.000001874 -0.000000086 0.000000365 46 1 -0.000002975 0.000001330 -0.000000300 47 1 -0.000002919 0.000003428 0.000000330 48 1 -0.000002323 0.000002533 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005585 RMS 0.000001879 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 0.000000063 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= 2.86D-11 DEPred=-2.10D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00233 0.00278 0.00346 0.00646 Eigenvalues --- 0.00865 0.01153 0.01409 0.01690 0.01792 Eigenvalues --- 0.01857 0.01874 0.01936 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02235 0.02240 Eigenvalues --- 0.02253 0.02260 0.02268 0.02281 0.02291 Eigenvalues --- 0.02303 0.02311 0.02323 0.02340 0.02511 Eigenvalues --- 0.02613 0.02703 0.03772 0.03814 0.04578 Eigenvalues --- 0.04991 0.05059 0.05393 0.05444 0.05590 Eigenvalues --- 0.05710 0.05950 0.05970 0.06529 0.06829 Eigenvalues --- 0.07746 0.07934 0.08175 0.09621 0.12870 Eigenvalues --- 0.15023 0.15584 0.15835 0.15905 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16042 0.16085 0.16187 0.16615 0.17392 Eigenvalues --- 0.19133 0.19397 0.21094 0.22043 0.22261 Eigenvalues --- 0.22853 0.22902 0.23232 0.23860 0.24209 Eigenvalues --- 0.24566 0.24755 0.24939 0.24976 0.25051 Eigenvalues --- 0.25084 0.25648 0.25869 0.25948 0.27031 Eigenvalues --- 0.29514 0.30196 0.30734 0.31320 0.32679 Eigenvalues --- 0.33536 0.34289 0.34629 0.34961 0.35037 Eigenvalues --- 0.35082 0.35169 0.35349 0.35860 0.35951 Eigenvalues --- 0.35956 0.36005 0.36031 0.36053 0.36179 Eigenvalues --- 0.36454 0.36471 0.36626 0.36911 0.38552 Eigenvalues --- 0.39299 0.40646 0.41296 0.42467 0.42910 Eigenvalues --- 0.43271 0.43979 0.46121 0.46235 0.46999 Eigenvalues --- 0.47193 0.47394 0.47709 0.48216 0.48306 Eigenvalues --- 0.48863 0.49675 0.50199 0.51885 0.52664 Eigenvalues --- 0.53473 0.53744 0.54852 0.55965 0.60578 Eigenvalues --- 0.63769 0.67838 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.31107067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96117236D-03 Quartic linear search produced a step of -0.75313. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 -0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 -0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00001 -0.00000 0.00001 -3.11885 D5 1.22530 -0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 -0.87093 D7 -2.95285 0.00000 0.00001 0.00000 0.00001 -2.95284 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 -0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 0.00000 0.00000 0.00000 -3.13821 D12 -3.07246 -0.00000 -0.00000 0.00000 -0.00000 -3.07246 D13 0.08080 0.00000 0.00000 0.00000 0.00000 0.08080 D14 -1.36250 -0.00000 -0.00002 -0.00000 -0.00002 -1.36252 D15 2.78245 -0.00000 -0.00002 -0.00000 -0.00002 2.78243 D16 0.73455 -0.00000 -0.00002 -0.00000 -0.00002 0.73453 D17 1.69335 -0.00000 -0.00002 -0.00000 -0.00002 1.69333 D18 -0.44488 -0.00000 -0.00002 -0.00000 -0.00002 -0.44490 D19 -2.49278 -0.00000 -0.00002 -0.00000 -0.00002 -2.49280 D20 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D21 3.13074 -0.00000 -0.00000 0.00000 -0.00000 3.13074 D22 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D23 -3.13531 -0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D25 3.13536 -0.00000 -0.00000 -0.00000 -0.00000 3.13536 D26 -0.00589 0.00000 0.00000 0.00000 0.00000 -0.00589 D27 -3.13922 -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 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.862183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099840 6.702088 2 9 0 -1.709369 11.024746 3.033182 3 9 0 2.316044 9.186775 -0.080002 4 8 0 1.179734 8.318071 4.482419 5 7 0 1.080723 11.283615 4.984207 6 7 0 2.361056 11.070232 5.349732 7 7 0 2.169863 13.016209 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011318 12.033609 10 6 0 2.970079 12.136233 4.868191 11 6 0 0.988193 12.440466 4.307635 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255327 7.085044 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169791 7.374147 8.069787 18 6 0 -0.875849 7.028296 7.794872 19 6 0 2.817528 4.523240 11.316918 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202985 6.285353 10.081251 22 6 0 0.691519 5.673573 10.937463 23 6 0 1.888500 5.153232 10.435200 24 6 0 2.174760 5.253217 9.071246 25 6 0 1.270551 5.864704 8.222994 26 6 0 0.188451 9.632095 2.808212 27 6 0 1.219083 9.180640 1.990399 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539323 0.150876 30 6 0 -0.617436 11.000297 0.958848 31 6 0 -0.707422 10.540679 2.257240 32 1 0 4.028812 12.286904 4.998404 33 1 0 0.053860 12.812392 3.921327 34 1 0 1.008404 7.866710 5.325721 35 1 0 -2.084546 8.968639 4.122041 36 1 0 -2.727062 7.230031 8.978979 37 1 0 -1.115752 6.699152 10.485758 38 1 0 0.474535 5.601370 11.993168 39 1 0 3.099669 4.850689 8.684561 40 1 0 1.485470 5.937152 7.167387 41 1 0 1.940657 8.479206 2.377246 42 1 0 0.521424 10.872238 -0.870347 43 1 0 -1.345852 11.710570 0.596879 44 1 0 -0.908388 10.830185 5.203846 45 1 0 0.195538 9.918137 6.240521 46 1 0 -0.401524 6.452382 3.719470 47 1 0 -2.168094 6.508994 3.625463 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380011 3.414399 5.618627 3.009326 0.000000 6 N 6.192342 4.683677 5.747300 3.118035 1.348478 7 N 7.487632 4.518331 5.757470 4.808681 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232545 9.015957 10.429891 10 C 7.357271 5.147804 5.797558 4.234680 2.076074 11 C 6.301036 3.302323 5.621482 4.130542 1.343359 12 C 3.965781 2.907140 5.890828 2.415276 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753646 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298884 17 C 1.712432 6.237488 9.477732 4.997951 5.947318 18 C 2.538716 6.272166 8.767032 4.106249 5.462211 19 C 8.172784 11.462228 12.324360 7.987083 9.424564 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625909 10.863462 6.114799 7.253302 22 C 6.060854 9.842611 11.677595 6.992805 8.189342 23 C 6.749917 10.109858 11.270392 6.778949 8.243023 24 C 6.283563 9.211690 9.961836 5.607204 7.366581 25 C 4.971301 7.901906 9.003830 4.474277 6.315883 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827427 2.344307 3.601858 4.779091 4.378073 31 C 5.525191 1.356578 4.054270 3.667802 3.344513 32 H 8.274135 6.195309 6.191493 4.912751 3.114164 33 H 6.218850 2.663354 5.854333 4.667048 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347930 4.015143 36 H 2.443600 7.126575 10.551157 6.055240 6.847553 37 H 4.412084 8.637364 11.384234 6.627989 7.490586 38 H 6.755334 10.698775 12.728225 8.018049 9.043280 39 H 7.106302 9.653182 9.809856 5.776408 7.690989 40 H 4.913044 7.292617 7.985897 3.601569 5.789194 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261580 2.556965 4.498578 5.743262 5.031819 44 H 3.697492 2.321897 6.404437 3.345359 2.051927 45 H 3.620776 3.891051 6.706747 2.572892 2.055823 46 H 4.226027 4.804994 5.412769 2.561887 5.209360 47 H 3.540352 4.577472 6.403786 3.900652 5.932791 48 H 4.648125 3.726065 4.680293 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682910 0.000000 9 N 9.796266 12.006422 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759332 11.722325 2.081982 12 C 2.438211 3.586493 3.289157 9.915029 3.465775 13 C 3.204469 4.416957 2.956869 9.967436 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695413 6.888135 3.133927 10.287080 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448900 8.093884 2.300771 7.744608 7.703632 18 C 5.726561 7.611442 1.376269 6.844333 7.031902 19 C 8.870106 11.088808 6.465764 1.159165 9.978328 20 C 6.204460 8.280982 2.455568 5.378260 7.499943 21 C 7.201155 9.237240 3.728507 4.819447 8.454414 22 C 7.945692 10.063156 4.866929 3.500989 9.153900 23 C 7.816405 10.028662 5.071023 2.586543 8.995761 24 C 6.908114 9.155857 4.228953 3.502546 8.103957 25 C 6.045027 8.246355 2.849688 4.821681 7.312672 26 C 3.639749 4.166815 4.413383 11.320060 4.272198 27 C 4.019923 4.535685 5.173060 11.537773 4.481428 28 C 4.987107 4.958795 6.515457 12.863240 5.143184 29 C 5.577323 5.074915 7.181752 13.920876 5.598570 30 C 5.306238 4.737847 6.659901 13.749198 5.426193 31 C 4.388564 4.271639 5.337406 12.510642 4.784022 32 H 2.094071 2.144407 6.871433 10.871471 1.077299 33 H 3.224688 2.146233 6.090826 12.475552 3.139757 34 H 3.477470 5.394074 1.976846 8.150307 4.720840 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335361 8.951987 3.340207 7.704441 8.568945 37 H 7.587707 9.486850 4.073723 5.620265 8.821164 38 H 8.809236 10.877769 5.824968 3.481228 9.984862 39 H 7.095728 9.354205 4.862769 3.484676 8.225608 40 H 5.515345 7.699831 2.492519 5.633741 6.776354 41 H 3.965580 4.901112 4.926608 10.764103 4.542947 42 H 6.489440 5.761340 8.250320 14.929339 6.365879 43 H 6.061420 5.212368 7.413745 14.637426 6.087081 44 H 3.281489 3.902383 3.765423 10.639968 4.106206 45 H 2.609654 4.194217 2.692458 8.935612 3.808060 46 H 5.622646 7.067050 2.926142 9.532360 6.707714 47 H 6.655163 7.842921 3.442547 10.482094 7.720817 48 H 5.889253 6.796278 4.133890 11.228939 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056503 4.643588 4.773660 3.904013 4.684173 18 C 6.702765 4.262983 4.240911 3.657028 4.327068 19 C 10.731215 8.840060 8.887354 8.883168 9.191969 20 C 7.543065 5.242809 5.253157 4.913392 5.438834 21 C 8.522849 6.303613 6.508266 6.130714 6.727514 22 C 9.478053 7.376857 7.568552 7.321245 7.830959 23 C 9.563545 7.551228 7.590091 7.509482 7.869112 24 C 8.703820 6.694721 6.549657 6.559681 6.806535 25 C 7.658355 5.494626 5.295496 5.201496 5.506297 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588007 4.769670 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077285 2.825529 3.692168 4.707532 5.891265 34 H 4.685739 2.629675 1.919822 2.489250 3.020643 35 H 4.640017 2.755356 2.157844 1.089807 2.154425 36 H 7.922954 5.584504 5.823650 4.937167 5.689682 37 H 8.692438 6.476408 6.810657 6.305108 7.012925 38 H 10.300703 8.246713 8.533923 8.253621 8.808246 39 H 9.012243 7.143684 6.881397 7.027708 7.141102 40 H 7.121696 4.993675 4.564471 4.567913 4.731882 41 H 4.508345 3.890295 2.720842 3.782159 3.658522 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665139 4.135384 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305835 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725319 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370385 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522131 8.910449 8.509877 12.909591 9.522334 30 C 5.827312 8.131680 7.910423 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432962 7.716138 32 H 7.052053 8.484766 7.715496 10.082922 8.017576 33 H 5.477830 7.192277 7.023138 11.447387 8.015579 34 H 2.482993 4.227699 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815107 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590945 43 H 6.471761 8.679158 8.599749 13.561368 9.809291 44 H 3.046476 4.663577 4.600960 9.540947 5.745949 45 H 2.627853 3.925924 3.451819 7.858088 4.312727 46 H 2.745331 4.785570 4.143134 8.473789 5.016500 47 H 2.699557 4.527749 4.395855 9.378600 5.559728 48 H 3.427598 5.714354 5.376026 10.151403 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055810 9.006738 7.895922 6.684612 27 C 8.710158 9.624334 9.379915 8.153304 7.059980 28 C 10.087067 11.005989 10.743994 9.499085 8.426177 29 C 10.820698 11.836544 11.702804 10.517661 9.367351 30 C 10.277193 11.386839 11.413550 10.326485 9.094318 31 C 8.920617 10.049480 10.131260 9.093674 7.833731 32 H 8.930960 9.494530 9.221115 8.336564 7.697443 33 H 8.978467 10.029732 10.220527 9.389410 8.261661 34 H 5.155891 6.033400 5.851864 4.713777 3.531422 35 H 6.800917 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292158 9.094463 8.717537 7.434477 6.438745 42 H 11.895452 12.902691 12.743286 11.538726 10.407951 43 H 10.986011 12.145942 12.257744 11.220830 9.958782 44 H 6.703892 7.875578 8.210813 7.454204 6.206371 45 H 5.301617 6.350086 6.570066 5.804464 4.638553 46 H 6.367069 7.341711 7.213393 6.059434 4.839724 47 H 6.751953 7.895611 8.041553 7.077705 5.777256 48 H 7.782839 8.869976 8.853387 7.735732 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741490 6.295213 6.289752 33 H 3.372156 4.275027 4.701517 4.417219 3.537034 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321527 9.153162 10.512188 11.130700 10.464712 38 H 10.034540 10.649926 12.032403 12.830708 12.332762 39 H 8.115942 8.191269 9.489115 10.602112 10.550886 40 H 5.859801 6.114931 7.462981 8.459462 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613469 5.525059 5.914065 5.448594 48 H 2.664276 3.040380 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363592 5.229077 0.000000 35 H 2.800940 7.010851 4.403124 3.497060 0.000000 36 H 7.760226 9.330529 8.029702 5.263588 5.198599 37 H 9.090247 9.370196 9.046074 5.700984 6.825396 38 H 10.980988 10.308054 10.831916 7.061985 8.935436 39 H 9.390442 8.351548 9.764941 4.975096 8.040534 40 H 7.078897 7.175822 7.736623 2.709708 5.586507 41 H 3.358034 5.072418 4.971991 3.152420 4.414308 42 H 3.376654 6.981783 5.190661 6.903739 5.944637 43 H 2.129093 6.970839 3.771626 6.532972 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453365 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436746 6.379487 2.562862 3.053879 47 H 4.501120 8.583173 6.690100 3.850248 2.510662 48 H 3.199863 7.605611 5.764092 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846367 10.143836 7.368288 5.441938 42 H 10.992159 12.208855 13.901592 11.584588 9.481014 43 H 9.604299 11.088607 13.058006 11.499184 9.193493 44 H 5.524519 6.708729 8.680315 7.995891 5.790322 45 H 4.823552 5.486655 7.197587 6.331377 4.286169 46 H 5.803043 6.808354 8.363359 6.282985 3.964132 47 H 5.430697 6.943143 8.821891 7.489578 5.120621 48 H 6.718800 8.075275 9.859767 7.988814 5.621838 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650317 4.327082 47 H 4.724576 6.817897 6.074932 4.769785 4.903829 48 H 3.318894 5.105520 4.706293 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458415075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060009372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10533.chk" B after Tr= -0.000008 0.000020 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000051 0.000003387 0.000000980 2 9 0.000002073 0.000003013 0.000001359 3 9 -0.000001126 -0.000000825 -0.000000505 4 8 -0.000000593 -0.000000723 -0.000000333 5 7 0.000003070 -0.000000739 0.000000473 6 7 0.000002900 -0.000002339 -0.000000063 7 7 0.000004760 -0.000001797 0.000000577 8 7 -0.000001017 0.000000694 -0.000000052 9 7 -0.000002992 -0.000005476 -0.000002308 10 6 0.000003988 -0.000002904 0.000000062 11 6 0.000004150 -0.000000419 0.000000832 12 6 0.000002006 0.000000389 0.000000580 13 6 0.000000317 0.000000594 0.000000228 14 6 -0.000000618 0.000002135 0.000000506 15 6 -0.000002366 0.000002370 0.000000160 16 6 -0.000000624 0.000001940 0.000000420 17 6 -0.000000456 0.000002221 0.000000554 18 6 -0.000000940 0.000000767 0.000000033 19 6 -0.000002604 -0.000004456 -0.000001880 20 6 -0.000001354 -0.000000554 -0.000000468 21 6 -0.000001033 -0.000000624 -0.000000420 22 6 -0.000001448 -0.000001858 -0.000000882 23 6 -0.000002203 -0.000003118 -0.000001437 24 6 -0.000002551 -0.000003081 -0.000001496 25 6 -0.000002135 -0.000001784 -0.000001028 26 6 0.000000378 0.000000883 0.000000331 27 6 -0.000000432 -0.000000102 -0.000000125 28 6 -0.000000326 0.000000112 -0.000000017 29 6 0.000000516 0.000001329 0.000000496 30 6 0.000001333 0.000002297 0.000000979 31 6 0.000001243 0.000002045 0.000000910 32 1 0.000004204 -0.000004153 -0.000000267 33 1 0.000004440 0.000000727 0.000001237 34 1 -0.000000794 -0.000000737 -0.000000401 35 1 0.000000073 0.000003172 0.000000952 36 1 -0.000000291 0.000002618 0.000000706 37 1 -0.000000403 0.000000339 0.000000011 38 1 -0.000001157 -0.000001902 -0.000000816 39 1 -0.000003146 -0.000004052 -0.000001919 40 1 -0.000002410 -0.000001781 -0.000001079 41 1 -0.000001108 -0.000001042 -0.000000563 42 1 0.000000558 0.000001463 0.000000556 43 1 0.000002032 0.000003239 0.000001419 44 1 0.000002561 0.000001513 0.000001024 45 1 0.000001880 -0.000000042 0.000000431 46 1 -0.000002990 0.000001311 -0.000000299 47 1 -0.000002956 0.000003383 0.000000320 48 1 -0.000002357 0.000002567 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005476 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000018 Search for a local minimum. Step number 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= -2.77D-11 DEPred=-3.86D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00211 0.00294 0.00346 0.00652 Eigenvalues --- 0.00867 0.01153 0.01408 0.01691 0.01794 Eigenvalues --- 0.01860 0.01881 0.01936 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02242 Eigenvalues --- 0.02253 0.02262 0.02267 0.02281 0.02289 Eigenvalues --- 0.02302 0.02312 0.02323 0.02344 0.02525 Eigenvalues --- 0.02633 0.02716 0.03768 0.03812 0.04582 Eigenvalues --- 0.05000 0.05083 0.05421 0.05448 0.05590 Eigenvalues --- 0.05710 0.05946 0.06102 0.06528 0.06900 Eigenvalues --- 0.07751 0.08106 0.08177 0.09634 0.12881 Eigenvalues --- 0.15188 0.15586 0.15854 0.15908 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16045 0.16091 0.16192 0.16609 0.17387 Eigenvalues --- 0.19170 0.19384 0.21196 0.22043 0.22236 Eigenvalues --- 0.22871 0.22920 0.23289 0.23867 0.24220 Eigenvalues --- 0.24583 0.24765 0.24966 0.24981 0.25066 Eigenvalues --- 0.25096 0.25683 0.25943 0.25999 0.27030 Eigenvalues --- 0.29511 0.30300 0.30740 0.31403 0.32715 Eigenvalues --- 0.33493 0.34206 0.34676 0.34962 0.35042 Eigenvalues --- 0.35089 0.35174 0.35348 0.35862 0.35951 Eigenvalues --- 0.35965 0.36007 0.36031 0.36057 0.36186 Eigenvalues --- 0.36456 0.36470 0.36622 0.36915 0.38557 Eigenvalues --- 0.39284 0.40669 0.41407 0.42500 0.42914 Eigenvalues --- 0.43305 0.44010 0.46129 0.46221 0.47000 Eigenvalues --- 0.47220 0.47396 0.47748 0.48241 0.48413 Eigenvalues --- 0.48867 0.49710 0.50234 0.51895 0.52736 Eigenvalues --- 0.53475 0.53763 0.54904 0.55960 0.60579 Eigenvalues --- 0.63907 0.67818 1.28859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.16923040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68566 0.31434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 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 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.796656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099829 6.702084 2 9 0 -1.709364 11.024751 3.033188 3 9 0 2.316038 9.186773 -0.080007 4 8 0 1.179732 8.318063 4.482415 5 7 0 1.080730 11.283610 4.984205 6 7 0 2.361065 11.070221 5.349718 7 7 0 2.169868 13.016206 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011334 12.033617 10 6 0 2.970087 12.136224 4.868179 11 6 0 0.988197 12.440465 4.307642 12 6 0 0.046275 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315258 4.392887 15 6 0 -1.255335 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169796 7.374136 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817530 4.523253 11.316924 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202994 6.285340 10.081248 22 6 0 0.691510 5.673563 10.937463 23 6 0 1.888502 5.153241 10.435204 24 6 0 2.174770 5.253239 9.071252 25 6 0 1.270560 5.864721 8.222999 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219080 9.180638 1.990396 28 6 0 1.312076 9.638367 0.689188 29 6 0 0.412577 10.539327 0.150878 30 6 0 -0.617434 11.000303 0.958853 31 6 0 -0.707420 10.540683 2.257243 32 1 0 4.028821 12.286892 4.998384 33 1 0 0.053861 12.812396 3.921344 34 1 0 1.008403 7.866704 5.325718 35 1 0 -2.084546 8.968644 4.122044 36 1 0 -2.727069 7.230017 8.978973 37 1 0 -1.115769 6.699124 10.485753 38 1 0 0.474520 5.601351 11.993165 39 1 0 3.099686 4.850724 8.684571 40 1 0 1.485485 5.937180 7.167394 41 1 0 1.940652 8.479200 2.377240 42 1 0 0.521422 10.872244 -0.870345 43 1 0 -1.345849 11.710579 0.596886 44 1 0 -0.908381 10.830182 5.203851 45 1 0 0.195548 9.918130 6.240521 46 1 0 -0.401533 6.452382 3.719463 47 1 0 -2.168104 6.509000 3.625461 48 1 0 -1.191323 7.382895 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380022 3.414395 5.618625 3.009329 0.000000 6 N 6.192357 4.683671 5.747288 3.118034 1.348478 7 N 7.487642 4.518326 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572973 13.232549 9.015957 10.429881 10 C 7.357284 5.147797 5.797550 4.234682 2.076074 11 C 6.301045 3.302319 5.621489 4.130548 1.343359 12 C 3.965791 2.907139 5.890827 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823410 15 C 3.753639 3.991417 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997954 5.947326 18 C 2.538716 6.272164 8.767034 4.106250 5.462213 19 C 8.172784 11.462222 12.324364 7.987082 9.424555 20 C 3.975968 7.545812 9.497684 4.781327 6.237374 21 C 4.689597 8.625910 10.863468 6.114804 7.253309 22 C 6.060854 9.842610 11.677601 6.992809 8.189346 23 C 6.749917 10.109853 11.270396 6.778949 8.243016 24 C 6.283564 9.211682 9.961837 5.607199 7.366563 25 C 4.971301 7.901898 9.003830 4.474271 6.315866 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525194 1.356578 4.054270 3.667802 3.344509 32 H 8.274150 6.195301 6.191479 4.912752 3.114164 33 H 6.218855 2.663354 5.854348 4.667056 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055244 6.847563 37 H 4.412083 8.637369 11.384243 6.627998 7.490604 38 H 6.755334 10.698776 12.728233 8.018056 9.043289 39 H 7.106303 9.653170 9.809855 5.776398 7.690963 40 H 4.913045 7.292606 7.985893 3.601556 5.789167 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697501 2.321898 6.404438 3.345359 2.051926 45 H 3.620791 3.891052 6.706746 2.572892 2.055824 46 H 4.226022 4.804993 5.412768 2.561887 5.209361 47 H 3.540341 4.577471 6.403787 3.900652 5.932791 48 H 4.648118 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796260 12.006412 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849821 0.000000 11 C 2.201876 1.317602 5.759328 11.722313 2.081982 12 C 2.438211 3.586494 3.289152 9.915018 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133932 10.287090 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448914 8.093893 2.300771 7.744608 7.703644 18 C 5.726568 7.611444 1.376269 6.844333 7.031907 19 C 8.870102 11.088799 6.465764 1.159165 9.978323 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201171 9.237249 3.728508 4.819447 8.454430 22 C 7.945704 10.063162 4.866930 3.500989 9.153912 23 C 7.816402 10.028655 5.071024 2.586543 8.995758 24 C 6.908097 9.155839 4.228953 3.502546 8.103940 25 C 6.045012 8.246339 2.849687 4.821681 7.312657 26 C 3.639742 4.166816 4.413382 11.320059 4.272193 27 C 4.019913 4.535688 5.173060 11.537775 4.481423 28 C 4.987096 4.958796 6.515458 12.863242 5.143175 29 C 5.577311 5.074913 7.181752 13.920876 5.598559 30 C 5.306228 4.737842 6.659900 13.749196 5.426182 31 C 4.388555 4.271635 5.337405 12.510639 4.784014 32 H 2.094071 2.144406 6.871434 10.871468 1.077299 33 H 3.224688 2.146233 6.090821 12.475537 3.139757 34 H 3.477469 5.394077 1.976846 8.150306 4.720841 35 H 5.068261 5.872969 3.315120 10.915808 6.011621 36 H 7.335378 8.951997 3.340207 7.704441 8.568960 37 H 7.587735 9.486869 4.073724 5.620265 8.821191 38 H 8.809255 10.877781 5.824969 3.481228 9.984881 39 H 7.095699 9.354177 4.862768 3.484676 8.225579 40 H 5.515315 7.699805 2.492519 5.633741 6.776325 41 H 3.965572 4.901117 4.926609 10.764106 4.542943 42 H 6.489428 5.761337 8.250321 14.929340 6.365867 43 H 6.061410 5.212361 7.413743 14.637422 6.087069 44 H 3.281490 3.902382 3.765416 10.639955 4.106206 45 H 2.609657 4.194217 2.692452 8.935599 3.808061 46 H 5.622644 7.067053 2.926149 9.532373 6.707714 47 H 6.655162 7.842921 3.442553 10.482105 7.720816 48 H 5.889249 6.796279 4.133894 11.228950 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056508 4.643595 4.773663 3.904012 4.684170 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731204 8.840050 8.887352 8.883170 9.191978 20 C 7.543061 5.242804 5.253156 4.913392 5.438840 21 C 8.522854 6.303617 6.508270 6.130715 6.727516 22 C 9.478054 7.376858 7.568554 7.321246 7.830963 23 C 9.563535 7.551219 7.590089 7.509483 7.869120 24 C 8.703802 6.694705 6.549650 6.559682 6.806546 25 C 7.658339 5.494611 5.295489 5.201497 5.506308 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633793 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122995 6.638068 7.567846 33 H 1.077284 2.825529 3.692173 4.707534 5.891269 34 H 4.685742 2.629673 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922961 5.584511 5.823653 4.937167 5.689679 37 H 8.692452 6.476420 6.810665 6.305110 7.012924 38 H 10.300709 8.246717 8.533927 8.253623 8.808248 39 H 9.012217 7.143662 6.881387 7.027709 7.141116 40 H 7.121671 4.993652 4.564459 4.567913 4.731897 41 H 4.508353 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052056 8.484781 7.715505 10.082920 8.017581 33 H 5.477829 7.192278 7.023135 11.447374 8.015571 34 H 2.482995 4.227702 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850897 7.107882 6.276029 9.815110 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590945 43 H 6.471761 8.679160 8.599749 13.561365 9.809289 44 H 3.046475 4.663581 4.600957 9.540935 5.745942 45 H 2.627856 3.925934 3.451820 7.858076 4.312722 46 H 2.745332 4.785568 4.143138 8.473802 5.016507 47 H 2.699556 4.527743 4.395857 9.378611 5.559733 48 H 3.427598 5.714351 5.376028 10.151413 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055813 9.006737 7.895917 6.684607 27 C 8.710163 9.624339 9.379917 8.153302 7.059978 28 C 10.087072 11.005994 10.743996 9.499084 8.426175 29 C 10.820702 11.836548 11.702805 10.517658 9.367348 30 C 10.277195 11.386841 11.413549 10.326480 9.094313 31 C 8.920619 10.049481 10.131258 9.093668 7.833725 32 H 8.930980 9.494546 9.221115 8.336549 7.697429 33 H 8.978466 10.029728 10.220515 9.389391 8.261644 34 H 5.155897 6.033404 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292164 9.094469 8.717540 7.434476 6.438743 42 H 11.895456 12.902695 12.743287 11.538724 10.407949 43 H 10.986012 12.145942 12.257741 11.220824 9.958777 44 H 6.703892 7.875574 8.210802 7.454187 6.206354 45 H 5.301621 6.350086 6.570056 5.804444 4.638533 46 H 6.367074 7.341718 7.213404 6.059450 4.839739 47 H 6.751953 7.895613 8.041562 7.077720 5.777270 48 H 7.782842 8.869981 8.853396 7.735743 6.466120 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156690 5.741477 6.295198 6.289739 33 H 3.372166 4.275040 4.701531 4.417232 3.537043 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235228 8.259372 9.530760 9.937010 9.109772 37 H 8.321535 9.153170 10.512196 11.130707 10.464718 38 H 10.034545 10.649932 12.032410 12.830713 12.332765 39 H 8.115933 8.191264 9.489111 10.602107 10.550878 40 H 5.859791 6.114924 7.462976 8.459455 8.282721 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744134 0.000000 33 H 2.917098 4.151683 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760229 9.330548 8.029704 5.263592 5.198598 37 H 9.090253 9.370228 9.046082 5.700993 6.825396 38 H 10.980991 10.308078 10.831917 7.061991 8.935436 39 H 9.390433 8.351518 9.764916 4.975087 8.040533 40 H 7.078888 7.175793 7.736600 2.709694 5.586506 41 H 3.358034 5.072412 4.972004 3.152421 4.414308 42 H 3.376654 6.981766 5.190673 6.903739 5.944637 43 H 2.129093 6.970825 3.771632 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352684 7.436746 6.379492 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605607 5.764098 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846376 10.143844 7.368285 5.441931 42 H 10.992160 12.208861 13.901598 11.584583 9.481009 43 H 9.604301 11.088612 13.058009 11.499176 9.193485 44 H 5.524524 6.708736 8.680315 7.995869 5.790299 45 H 4.823563 5.486670 7.197592 6.331351 4.286140 46 H 5.803040 6.808355 8.363364 6.283004 3.964151 47 H 5.430690 6.943138 8.821891 7.489598 5.120642 48 H 6.718797 8.075275 9.859770 7.988829 5.621852 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458697538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060291838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 2731 2646. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000053 0.000003429 0.000001002 2 9 0.000002069 0.000002999 0.000001354 3 9 -0.000001118 -0.000000829 -0.000000501 4 8 -0.000000555 -0.000000723 -0.000000353 5 7 0.000003000 -0.000000721 0.000000471 6 7 0.000002909 -0.000002317 0.000000014 7 7 0.000004768 -0.000001812 0.000000548 8 7 -0.000001017 0.000000627 -0.000000054 9 7 -0.000003009 -0.000005481 -0.000002331 10 6 0.000003994 -0.000002870 0.000000061 11 6 0.000004156 -0.000000487 0.000000799 12 6 0.000002022 0.000000413 0.000000576 13 6 0.000000260 0.000000634 0.000000254 14 6 -0.000000604 0.000002128 0.000000477 15 6 -0.000002355 0.000002363 0.000000157 16 6 -0.000000638 0.000001968 0.000000429 17 6 -0.000000435 0.000002219 0.000000546 18 6 -0.000000933 0.000000788 0.000000053 19 6 -0.000002460 -0.000004539 -0.000001740 20 6 -0.000001372 -0.000000555 -0.000000475 21 6 -0.000001025 -0.000000570 -0.000000452 22 6 -0.000001551 -0.000001802 -0.000000829 23 6 -0.000002256 -0.000003091 -0.000001467 24 6 -0.000002537 -0.000003088 -0.000001639 25 6 -0.000002181 -0.000001803 -0.000001038 26 6 0.000000376 0.000000873 0.000000342 27 6 -0.000000435 -0.000000104 -0.000000105 28 6 -0.000000323 0.000000132 -0.000000058 29 6 0.000000508 0.000001319 0.000000511 30 6 0.000001311 0.000002296 0.000001006 31 6 0.000001257 0.000002060 0.000000881 32 1 0.000004204 -0.000004162 -0.000000257 33 1 0.000004453 0.000000737 0.000001225 34 1 -0.000000812 -0.000000746 -0.000000402 35 1 0.000000066 0.000003149 0.000000946 36 1 -0.000000292 0.000002615 0.000000697 37 1 -0.000000373 0.000000356 0.000000015 38 1 -0.000001136 -0.000001889 -0.000000792 39 1 -0.000003134 -0.000004089 -0.000001914 40 1 -0.000002415 -0.000001802 -0.000001072 41 1 -0.000001099 -0.000001045 -0.000000557 42 1 0.000000561 0.000001460 0.000000552 43 1 0.000002031 0.000003230 0.000001416 44 1 0.000002590 0.000001507 0.000001041 45 1 0.000001878 -0.000000046 0.000000416 46 1 -0.000002987 0.000001310 -0.000000296 47 1 -0.000002956 0.000003392 0.000000323 48 1 -0.000002351 0.000002566 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001875 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 0.000000032 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 2.59D-11 DEPred=-6.80D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00246 0.00282 0.00345 0.00645 Eigenvalues --- 0.00866 0.01152 0.01410 0.01690 0.01792 Eigenvalues --- 0.01858 0.01873 0.01937 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02225 0.02235 0.02240 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02291 Eigenvalues --- 0.02303 0.02311 0.02323 0.02339 0.02510 Eigenvalues --- 0.02616 0.02702 0.03773 0.03813 0.04575 Eigenvalues --- 0.04989 0.05056 0.05389 0.05444 0.05588 Eigenvalues --- 0.05710 0.05939 0.05969 0.06530 0.06823 Eigenvalues --- 0.07748 0.07938 0.08177 0.09617 0.12869 Eigenvalues --- 0.15006 0.15591 0.15836 0.15907 0.15984 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16042 0.16082 0.16189 0.16614 0.17389 Eigenvalues --- 0.19137 0.19386 0.21120 0.22042 0.22266 Eigenvalues --- 0.22871 0.22898 0.23255 0.23860 0.24209 Eigenvalues --- 0.24566 0.24769 0.24952 0.24976 0.25066 Eigenvalues --- 0.25087 0.25646 0.25870 0.25960 0.27048 Eigenvalues --- 0.29518 0.30227 0.30739 0.31304 0.32681 Eigenvalues --- 0.33533 0.34274 0.34633 0.34961 0.35037 Eigenvalues --- 0.35084 0.35168 0.35344 0.35860 0.35951 Eigenvalues --- 0.35963 0.36006 0.36031 0.36053 0.36179 Eigenvalues --- 0.36453 0.36471 0.36629 0.36911 0.38565 Eigenvalues --- 0.39309 0.40621 0.41381 0.42500 0.42903 Eigenvalues --- 0.43262 0.43944 0.46116 0.46220 0.46966 Eigenvalues --- 0.47215 0.47401 0.47727 0.48241 0.48330 Eigenvalues --- 0.48867 0.49668 0.50208 0.51846 0.52641 Eigenvalues --- 0.53481 0.53748 0.54871 0.55971 0.60584 Eigenvalues --- 0.63791 0.67796 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.29883535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94751478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.399781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099857 6.702093 2 9 0 -1.709377 11.024735 3.033172 3 9 0 2.316060 9.186783 -0.079993 4 8 0 1.179738 8.318082 4.482426 5 7 0 1.080709 11.283625 4.984209 6 7 0 2.361040 11.070251 5.349748 7 7 0 2.169847 13.016220 4.216802 8 7 0 -0.477955 7.325372 6.511303 9 7 0 3.571147 4.011290 12.033598 10 6 0 2.970061 12.136253 4.868206 11 6 0 0.988180 12.440470 4.307629 12 6 0 0.046258 10.312490 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255437 8.315254 4.392886 15 6 0 -1.255314 7.085038 3.484851 16 6 0 -1.424478 7.891938 5.821393 17 6 0 -2.169782 7.374163 8.069792 18 6 0 -0.875844 7.028301 7.794873 19 6 0 2.817523 4.523218 11.316909 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202963 6.285387 10.081256 22 6 0 0.691538 5.673599 10.937466 23 6 0 1.888498 5.153218 10.435194 24 6 0 2.174739 5.253169 9.071233 25 6 0 1.270533 5.864664 8.222983 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219091 9.180646 1.990404 28 6 0 1.312089 9.638371 0.689195 29 6 0 0.412584 10.539319 0.150876 30 6 0 -0.617436 11.000288 0.958843 31 6 0 -0.707424 10.540673 2.257235 32 1 0 4.028793 12.286930 4.998429 33 1 0 0.053848 12.812388 3.921309 34 1 0 1.008407 7.866718 5.325726 35 1 0 -2.084545 8.968631 4.122036 36 1 0 -2.727051 7.230053 8.978987 37 1 0 -1.115713 6.699219 10.485769 38 1 0 0.474570 5.601424 11.993175 39 1 0 3.099632 4.850609 8.684541 40 1 0 1.485436 5.937086 7.167371 41 1 0 1.940668 8.479218 2.377256 42 1 0 0.521431 10.872233 -0.870348 43 1 0 -1.345856 11.710556 0.596869 44 1 0 -0.908401 10.830186 5.203839 45 1 0 0.195524 9.918145 6.240521 46 1 0 -0.401509 6.452381 3.719476 47 1 0 -2.168079 6.508984 3.625463 48 1 0 -1.191298 7.382882 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841147 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379992 3.414404 5.618627 3.009325 0.000000 6 N 6.192321 4.683684 5.747309 3.118038 1.348478 7 N 7.487613 4.518337 5.757466 4.808677 2.185639 8 N 2.551289 5.224853 7.397064 2.801742 4.519869 9 N 9.329231 12.572988 13.232538 9.015957 10.429910 10 C 7.357249 5.147812 5.797565 4.234680 2.076074 11 C 6.301019 3.302326 5.621474 4.130537 1.343359 12 C 3.965763 2.907141 5.890827 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753657 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298882 17 C 1.712432 6.237483 9.477730 4.997946 5.947302 18 C 2.538715 6.272165 8.767029 4.106245 5.462208 19 C 8.172784 11.462236 12.324353 7.987083 9.424580 20 C 3.975968 7.545818 9.497677 4.781323 6.237379 21 C 4.689599 8.625902 10.863450 6.114785 7.253281 22 C 6.060855 9.842607 11.677582 6.992794 8.189329 23 C 6.749917 10.109864 11.270386 6.778948 8.243036 24 C 6.283562 9.211705 9.961838 5.607215 7.366618 25 C 4.971299 7.901920 9.003833 4.474290 6.315919 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935736 30 C 6.827422 2.344307 3.601858 4.779091 4.378076 31 C 5.525185 1.356578 4.054270 3.667802 3.344516 32 H 8.274113 6.195318 6.191505 4.912752 3.114164 33 H 6.218836 2.663354 5.854317 4.667041 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356680 6.088510 3.347930 4.015143 36 H 2.443601 7.126569 10.551155 6.055234 6.847535 37 H 4.412085 8.637346 11.384216 6.627966 7.490542 38 H 6.755336 10.698766 12.728208 8.018032 9.043253 39 H 7.106300 9.653205 9.809865 5.776429 7.691046 40 H 4.913040 7.292641 7.985910 3.601600 5.789255 41 H 6.503329 4.498079 2.584499 2.244265 3.924338 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261575 2.556965 4.498578 5.743262 5.031823 44 H 3.697474 2.321897 6.404436 3.345359 2.051927 45 H 3.620754 3.891052 6.706747 2.572893 2.055823 46 H 4.226037 4.804993 5.412772 2.561888 5.209360 47 H 3.540369 4.577469 6.403789 3.900653 5.932791 48 H 4.648135 3.726063 4.680295 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796282 12.006444 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849847 0.000000 11 C 2.201876 1.317602 5.759337 11.722347 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204472 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819163 2.464150 10.010020 5.716713 15 C 5.695417 6.888134 3.133921 10.287066 6.729208 16 C 4.965307 6.461591 1.301107 8.866070 6.183426 17 C 6.448880 8.093869 2.300771 7.744608 7.703612 18 C 5.726553 7.611438 1.376269 6.844332 7.031894 19 C 8.870120 11.088827 6.465763 1.159165 9.978343 20 C 6.204458 8.280984 2.455567 5.378260 7.499942 21 C 7.201125 9.237216 3.728505 4.819447 8.454384 22 C 7.945670 10.063140 4.866927 3.500990 9.153878 23 C 7.816414 10.028676 5.071022 2.586543 8.995772 24 C 6.908154 9.155898 4.228954 3.502546 8.104000 25 C 6.045066 8.246394 2.849689 4.821681 7.312712 26 C 3.639757 4.166815 4.413384 11.320062 4.272204 27 C 4.019931 4.535682 5.173059 11.537771 4.481434 28 C 4.987117 4.958793 6.515456 12.863237 5.143192 29 C 5.577333 5.074916 7.181751 13.920876 5.598580 30 C 5.306248 4.737851 6.659901 13.749202 5.426203 31 C 4.388572 4.271642 5.337407 12.510647 4.784030 32 H 2.094071 2.144407 6.871436 10.871489 1.077299 33 H 3.224688 2.146233 6.090832 12.475575 3.139757 34 H 3.477473 5.394073 1.976846 8.150307 4.720841 35 H 5.068265 5.872973 3.315121 10.915809 6.011625 36 H 7.335337 8.951968 3.340207 7.704439 8.568921 37 H 7.587651 9.486799 4.073719 5.620266 8.821106 38 H 8.809198 10.877736 5.824965 3.481229 9.984822 39 H 7.095795 9.354271 4.862771 3.484676 8.225680 40 H 5.515416 7.699896 2.492522 5.633741 6.776425 41 H 3.965586 4.901106 4.926606 10.764097 4.542949 42 H 6.489451 5.761342 8.250320 14.929338 6.365889 43 H 6.061430 5.212374 7.413746 14.637431 6.087091 44 H 3.281488 3.902383 3.765431 10.639986 4.106206 45 H 2.609652 4.194217 2.692465 8.935631 3.808058 46 H 5.622649 7.067049 2.926133 9.532342 6.707717 47 H 6.655166 7.842920 3.442540 10.482077 7.720819 48 H 5.889259 6.796278 4.133884 11.228925 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896741 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056491 4.643576 4.773655 3.904013 4.684179 18 C 6.702763 4.262981 4.240909 3.657028 4.327066 19 C 10.731235 8.840074 8.887358 8.883166 9.191956 20 C 7.543070 5.242813 5.253157 4.913390 5.438828 21 C 8.522831 6.303599 6.508256 6.130710 6.727513 22 C 9.478042 7.376850 7.568544 7.321242 7.830955 23 C 9.563560 7.551239 7.590094 7.509480 7.869101 24 C 8.703858 6.694751 6.549670 6.559680 6.806517 25 C 7.658391 5.494656 5.295510 5.201496 5.506279 26 C 3.282496 2.527399 1.516877 2.515965 3.004963 27 C 4.006158 3.633794 2.525196 3.555857 3.570382 28 C 4.588000 4.769670 3.793193 4.696824 4.574578 29 C 4.606982 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692162 4.707529 5.891259 34 H 4.685738 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922940 5.584490 5.823644 4.937168 5.689689 37 H 8.692397 6.476375 6.810636 6.305103 7.012931 38 H 10.300679 8.246695 8.533910 8.253617 8.808246 39 H 9.012302 7.143728 6.881418 7.027709 7.141078 40 H 7.121755 4.993725 4.564498 4.567914 4.731856 41 H 4.508336 3.890294 2.720842 3.782161 3.658525 42 H 5.430347 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043218 4.676257 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835225 6.192233 5.725317 10.266964 6.739078 27 C 4.829670 7.190744 6.535534 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890309 8.746477 29 C 6.522131 8.910447 8.509875 12.909590 9.522333 30 C 5.827312 8.131676 7.910421 12.690190 9.049161 31 C 4.498132 6.778724 6.559768 11.432966 7.716139 32 H 7.052049 8.484744 7.715487 10.082936 8.017573 33 H 5.477829 7.192269 7.023140 11.447408 8.015586 34 H 2.482992 4.227693 3.217146 7.095503 3.813916 35 H 2.117256 4.258447 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824346 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157505 5.874773 4.619335 2.667608 3.396989 40 H 3.755090 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815102 6.929821 42 H 7.579454 9.970217 9.581975 13.932382 10.590943 43 H 6.471760 8.679155 8.599749 13.561372 9.809291 44 H 3.046475 4.663568 4.600961 9.540963 5.745956 45 H 2.627849 3.925907 3.451816 7.858106 4.312732 46 H 2.745331 4.785574 4.143131 8.473773 5.016491 47 H 2.699558 4.527759 4.395855 9.378584 5.559722 48 H 3.427598 5.714359 5.376024 10.151390 6.476071 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015661 9.055802 9.006738 7.895932 6.684623 27 C 8.710146 9.624324 9.379912 8.153311 7.059988 28 C 10.087056 11.005978 10.743991 9.499090 8.426183 29 C 10.820688 11.836535 11.702803 10.517668 9.367358 30 C 10.277183 11.386832 11.413552 10.326495 9.094328 31 C 8.920608 10.049473 10.131263 9.093686 7.833743 32 H 8.930924 9.494503 9.221124 8.336609 7.697484 33 H 8.978454 10.029727 10.220544 9.389446 8.261695 34 H 5.155879 6.033390 5.851863 4.713787 3.531435 35 H 6.800915 8.063123 8.378449 7.512703 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292145 9.094450 8.717532 7.434481 6.438750 42 H 11.895442 12.902682 12.743284 11.538732 10.407958 43 H 10.986002 12.145936 12.257747 11.220841 9.958793 44 H 6.703882 7.875574 8.210827 7.454234 6.206400 45 H 5.301600 6.350077 6.570081 5.804500 4.638589 46 H 6.367067 7.341704 7.213377 6.059411 4.839701 47 H 6.751958 7.895610 8.041539 7.077680 5.777231 48 H 7.782838 8.869972 8.853376 7.735715 6.466094 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741502 6.295227 6.289765 33 H 3.372145 4.275013 4.701501 4.417205 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235221 8.259367 9.530755 9.937006 9.109767 37 H 8.321508 9.153143 10.512170 11.130682 10.464694 38 H 10.034526 10.649910 12.032388 12.830694 12.332750 39 H 8.115960 8.191284 9.489127 10.602127 10.550904 40 H 5.859823 6.114950 7.462997 8.459478 8.282748 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613789 4.719063 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448593 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917082 4.151684 0.000000 34 H 4.416984 5.363593 5.229075 0.000000 35 H 2.800939 7.010854 4.403122 3.497060 0.000000 36 H 7.760222 9.330502 8.029693 5.263582 5.198600 37 H 9.090228 9.370132 9.046041 5.700963 6.825391 38 H 10.980976 10.308006 10.831900 7.061970 8.935434 39 H 9.390461 8.351625 9.764994 4.975115 8.040537 40 H 7.078919 7.175897 7.736675 2.709740 5.586510 41 H 3.358034 5.072424 4.971977 3.152419 4.414309 42 H 3.376654 6.981797 5.190647 6.903738 5.944637 43 H 2.129093 6.970853 3.771618 6.532973 4.526656 44 H 2.967606 5.151716 2.549497 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253962 46 H 4.352685 7.436751 6.379481 2.562860 3.053879 47 H 4.501119 8.583176 6.690096 3.850246 2.510662 48 H 3.199863 7.605618 5.764085 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846347 10.143819 7.368300 5.441955 42 H 10.992157 12.208837 13.901578 11.584601 9.481029 43 H 9.604296 11.088589 13.057995 11.499203 9.193512 44 H 5.524508 6.708700 8.680303 7.995933 5.790366 45 H 4.823533 5.486616 7.197567 6.331429 4.286228 46 H 5.803048 6.808358 8.363357 6.282955 3.964098 47 H 5.430710 6.943160 8.821897 7.489543 5.120582 48 H 6.718807 8.075278 9.859765 7.988792 5.621815 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375710 6.438432 6.187962 4.650317 4.327082 47 H 4.724579 6.817897 6.074930 4.769784 4.903828 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458527880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060122161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000102 0.000003372 0.000000989 2 9 0.000002070 0.000003042 0.000001366 3 9 -0.000001085 -0.000000842 -0.000000534 4 8 -0.000000570 -0.000000702 -0.000000355 5 7 0.000003164 -0.000000786 0.000000345 6 7 0.000002894 -0.000002254 0.000000070 7 7 0.000004871 -0.000001786 0.000000547 8 7 -0.000001102 0.000000693 -0.000000026 9 7 -0.000003020 -0.000005449 -0.000002334 10 6 0.000003959 -0.000002980 0.000000006 11 6 0.000004074 -0.000000375 0.000000962 12 6 0.000001931 0.000000294 0.000000537 13 6 0.000000303 0.000000634 0.000000216 14 6 -0.000000619 0.000002098 0.000000501 15 6 -0.000002315 0.000002420 0.000000193 16 6 -0.000000459 0.000001889 0.000000485 17 6 -0.000000460 0.000002208 0.000000563 18 6 -0.000000913 0.000000793 -0.000000051 19 6 -0.000002598 -0.000004471 -0.000001879 20 6 -0.000001344 -0.000000568 -0.000000484 21 6 -0.000001010 -0.000000624 -0.000000417 22 6 -0.000001389 -0.000001898 -0.000000913 23 6 -0.000002238 -0.000003086 -0.000001468 24 6 -0.000002542 -0.000003083 -0.000001414 25 6 -0.000002167 -0.000001787 -0.000001013 26 6 0.000000382 0.000000867 0.000000384 27 6 -0.000000369 -0.000000115 -0.000000186 28 6 -0.000000437 0.000000148 0.000000081 29 6 0.000000574 0.000001310 0.000000463 30 6 0.000001368 0.000002291 0.000000926 31 6 0.000001198 0.000002062 0.000000937 32 1 0.000004194 -0.000004140 -0.000000283 33 1 0.000004407 0.000000720 0.000001232 34 1 -0.000000818 -0.000000764 -0.000000385 35 1 0.000000039 0.000003178 0.000000940 36 1 -0.000000310 0.000002648 0.000000713 37 1 -0.000000416 0.000000326 0.000000022 38 1 -0.000001162 -0.000001901 -0.000000826 39 1 -0.000003157 -0.000004039 -0.000001919 40 1 -0.000002398 -0.000001770 -0.000001081 41 1 -0.000001115 -0.000001040 -0.000000582 42 1 0.000000543 0.000001462 0.000000574 43 1 0.000002024 0.000003240 0.000001421 44 1 0.000002549 0.000001534 0.000001015 45 1 0.000001909 -0.000000030 0.000000417 46 1 -0.000002999 0.000001316 -0.000000291 47 1 -0.000002973 0.000003369 0.000000321 48 1 -0.000002365 0.000002576 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005449 RMS 0.000001875 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 0.000000034 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= -3.64D-11 DEPred=-1.40D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00213 0.00295 0.00346 0.00649 Eigenvalues --- 0.00869 0.01155 0.01413 0.01691 0.01794 Eigenvalues --- 0.01860 0.01883 0.01936 0.02114 0.02121 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02267 0.02281 0.02290 Eigenvalues --- 0.02302 0.02312 0.02323 0.02344 0.02523 Eigenvalues --- 0.02634 0.02717 0.03770 0.03812 0.04584 Eigenvalues --- 0.05002 0.05086 0.05417 0.05449 0.05589 Eigenvalues --- 0.05710 0.05902 0.06013 0.06530 0.06895 Eigenvalues --- 0.07747 0.08114 0.08171 0.09621 0.12878 Eigenvalues --- 0.15134 0.15578 0.15855 0.15908 0.15983 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16044 0.16079 0.16193 0.16610 0.17386 Eigenvalues --- 0.19155 0.19380 0.21188 0.22043 0.22233 Eigenvalues --- 0.22875 0.22915 0.23292 0.23864 0.24208 Eigenvalues --- 0.24565 0.24773 0.24958 0.24981 0.25064 Eigenvalues --- 0.25098 0.25672 0.25944 0.25995 0.27041 Eigenvalues --- 0.29507 0.30310 0.30740 0.31422 0.32717 Eigenvalues --- 0.33502 0.34201 0.34671 0.34962 0.35041 Eigenvalues --- 0.35086 0.35170 0.35347 0.35863 0.35951 Eigenvalues --- 0.35968 0.36007 0.36030 0.36057 0.36187 Eigenvalues --- 0.36452 0.36470 0.36619 0.36929 0.38578 Eigenvalues --- 0.39301 0.40665 0.41430 0.42506 0.42910 Eigenvalues --- 0.43297 0.44014 0.46121 0.46211 0.47019 Eigenvalues --- 0.47217 0.47380 0.47746 0.48248 0.48337 Eigenvalues --- 0.48867 0.49730 0.50218 0.51875 0.52724 Eigenvalues --- 0.53483 0.53758 0.54908 0.55954 0.60585 Eigenvalues --- 0.63922 0.67813 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.10109509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45743 0.54257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 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0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000020 0.000004 NO Predicted change in Energy=-1.494958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901358 8.099843 6.702089 2 9 0 -1.709370 11.024744 3.033179 3 9 0 2.316049 9.186776 -0.080000 4 8 0 1.179735 8.318072 4.482421 5 7 0 1.080720 11.283617 4.984207 6 7 0 2.361053 11.070236 5.349734 7 7 0 2.169859 13.016212 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571153 4.011312 12.033607 10 6 0 2.970075 12.136237 4.868193 11 6 0 0.988190 12.440467 4.307635 12 6 0 0.046266 10.312486 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315257 4.392887 15 6 0 -1.255326 7.085043 3.484849 16 6 0 -1.424480 7.891937 5.821394 17 6 0 -2.169789 7.374150 8.069788 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817527 4.523236 11.316917 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202980 6.285360 10.081252 22 6 0 0.691523 5.673578 10.937464 23 6 0 1.888500 5.153229 10.435199 24 6 0 2.174756 5.253208 9.071243 25 6 0 1.270548 5.864696 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180641 1.990400 28 6 0 1.312082 9.638368 0.689192 29 6 0 0.412580 10.539322 0.150876 30 6 0 -0.617435 11.000295 0.958847 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028808 12.286910 4.998407 33 1 0 0.053856 12.812392 3.921325 34 1 0 1.008404 7.866711 5.325722 35 1 0 -2.084545 8.968638 4.122041 36 1 0 -2.727060 7.230036 8.978981 37 1 0 -1.115744 6.699165 10.485761 38 1 0 0.474542 5.601381 11.993169 39 1 0 3.099662 4.850673 8.684557 40 1 0 1.485464 5.937140 7.167384 41 1 0 1.940660 8.479208 2.377248 42 1 0 0.521427 10.872237 -0.870347 43 1 0 -1.345852 11.710567 0.596877 44 1 0 -0.908391 10.830185 5.203844 45 1 0 0.195536 9.918138 6.240521 46 1 0 -0.401522 6.452382 3.719470 47 1 0 -2.168092 6.508993 3.625463 48 1 0 -1.191312 7.382889 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841154 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380008 3.414400 5.618626 3.009327 0.000000 6 N 6.192339 4.683678 5.747299 3.118036 1.348478 7 N 7.487628 4.518332 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519865 9 N 9.329232 12.572981 13.232542 9.015957 10.429895 10 C 7.357267 5.147805 5.797558 4.234681 2.076074 11 C 6.301033 3.302323 5.621481 4.130542 1.343359 12 C 3.965778 2.907140 5.890827 2.415277 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753648 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237487 9.477731 4.997950 5.947315 18 C 2.538716 6.272166 8.767031 4.106248 5.462210 19 C 8.172784 11.462230 12.324358 7.987082 9.424567 20 C 3.975968 7.545816 9.497680 4.781325 6.237376 21 C 4.689598 8.625908 10.863459 6.114796 7.253298 22 C 6.060854 9.842610 11.677592 6.992802 8.189340 23 C 6.749917 10.109859 11.270390 6.778949 8.243026 24 C 6.283563 9.211693 9.961835 5.607205 7.366588 25 C 4.971300 7.901908 9.003830 4.474279 6.315890 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827426 2.344307 3.601858 4.779091 4.378073 31 C 5.525190 1.356578 4.054270 3.667802 3.344513 32 H 8.274132 6.195310 6.191493 4.912752 3.114164 33 H 6.218847 2.663354 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551157 6.055239 6.847549 37 H 4.412084 8.637360 11.384231 6.627984 7.490578 38 H 6.755335 10.698774 12.728221 8.018045 9.043275 39 H 7.106301 9.653186 9.809857 5.776411 7.691000 40 H 4.913043 7.292621 7.985899 3.601574 5.789205 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261580 2.556965 4.498578 5.743262 5.031819 44 H 3.697489 2.321897 6.404437 3.345359 2.051927 45 H 3.620772 3.891052 6.706747 2.572892 2.055823 46 H 4.226029 4.804993 5.412770 2.561888 5.209360 47 H 3.540355 4.577470 6.403788 3.900653 5.932791 48 H 4.648126 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682911 0.000000 9 N 9.796270 12.006427 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759333 11.722329 2.081982 12 C 2.438211 3.586493 3.289158 9.915032 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133927 10.287078 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448897 8.093881 2.300771 7.744608 7.703628 18 C 5.726560 7.611442 1.376269 6.844333 7.031901 19 C 8.870110 11.088812 6.465764 1.159165 9.978332 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201150 9.237235 3.728507 4.819447 8.454409 22 C 7.945689 10.063153 4.866929 3.500990 9.153896 23 C 7.816407 10.028665 5.071023 2.586543 8.995763 24 C 6.908122 9.155865 4.228953 3.502546 8.103966 25 C 6.045035 8.246363 2.849688 4.821681 7.312680 26 C 3.639750 4.166816 4.413383 11.320060 4.272198 27 C 4.019923 4.535685 5.173059 11.537772 4.481429 28 C 4.987107 4.958794 6.515457 12.863239 5.143184 29 C 5.577323 5.074915 7.181752 13.920875 5.598570 30 C 5.306239 4.737847 6.659901 13.749198 5.426193 31 C 4.388564 4.271639 5.337406 12.510643 4.784023 32 H 2.094071 2.144407 6.871434 10.871476 1.077299 33 H 3.224688 2.146233 6.090827 12.475556 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335357 8.951983 3.340207 7.704441 8.568940 37 H 7.587697 9.486840 4.073722 5.620266 8.821154 38 H 8.809230 10.877763 5.824967 3.481229 9.984855 39 H 7.095741 9.354218 4.862769 3.484676 8.225623 40 H 5.515359 7.699844 2.492520 5.633741 6.776368 41 H 3.965580 4.901111 4.926607 10.764101 4.542946 42 H 6.489440 5.761340 8.250320 14.929339 6.365879 43 H 6.061421 5.212369 7.413745 14.637427 6.087081 44 H 3.281489 3.902383 3.765424 10.639971 4.106206 45 H 2.609654 4.194217 2.692459 8.935616 3.808060 46 H 5.622647 7.067051 2.926141 9.532358 6.707715 47 H 6.655164 7.842921 3.442546 10.482091 7.720818 48 H 5.889255 6.796278 4.133889 11.228937 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056500 4.643586 4.773659 3.904013 4.684174 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731219 8.840063 8.887355 8.883168 9.191967 20 C 7.543066 5.242809 5.253157 4.913391 5.438834 21 C 8.522845 6.303610 6.508264 6.130713 6.727514 22 C 9.478050 7.376856 7.568550 7.321244 7.830959 23 C 9.563547 7.551230 7.590091 7.509481 7.869111 24 C 8.703827 6.694727 6.549659 6.559681 6.806532 25 C 7.658362 5.494631 5.295498 5.201496 5.506294 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633793 2.525196 3.555856 3.570381 28 C 4.588006 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692168 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922951 5.584501 5.823649 4.937168 5.689684 37 H 8.692430 6.476402 6.810653 6.305107 7.012927 38 H 10.300698 8.246709 8.533920 8.253621 8.808246 39 H 9.012255 7.143692 6.881401 7.027708 7.141098 40 H 7.121707 4.993684 4.564476 4.567913 4.731878 41 H 4.508344 3.890294 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535535 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890310 8.746479 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432963 7.716138 32 H 7.052052 8.484762 7.715495 10.082926 8.017576 33 H 5.477829 7.192275 7.023138 11.447391 8.015579 34 H 2.482993 4.227698 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809291 44 H 3.046476 4.663575 4.600960 9.540950 5.745950 45 H 2.627853 3.925921 3.451818 7.858092 4.312728 46 H 2.745332 4.785571 4.143135 8.473788 5.016499 47 H 2.699557 4.527751 4.395855 9.378598 5.559727 48 H 3.427598 5.714355 5.376026 10.151402 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015669 9.055808 9.006737 7.895923 6.684613 27 C 8.710155 9.624332 9.379914 8.153305 7.059981 28 C 10.087064 11.005986 10.743993 9.499085 8.426177 29 C 10.820696 11.836542 11.702804 10.517662 9.367351 30 C 10.277191 11.386838 11.413550 10.326486 9.094320 31 C 8.920615 10.049478 10.131261 9.093676 7.833733 32 H 8.930954 9.494526 9.221118 8.336574 7.697452 33 H 8.978463 10.029730 10.220530 9.389416 8.261667 34 H 5.155888 6.033398 5.851863 4.713778 3.531424 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292155 9.094460 8.717535 7.434477 6.438745 42 H 11.895450 12.902689 12.743285 11.538726 10.407952 43 H 10.986009 12.145941 12.257744 11.220831 9.958784 44 H 6.703890 7.875577 8.210815 7.454210 6.206376 45 H 5.301613 6.350084 6.570069 5.804471 4.638559 46 H 6.367070 7.341711 7.213391 6.059431 4.839721 47 H 6.751954 7.895611 8.041551 7.077701 5.777251 48 H 7.782840 8.869976 8.853386 7.735729 6.466107 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741490 6.295214 6.289753 33 H 3.372155 4.275026 4.701516 4.417218 3.537033 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235225 8.259369 9.530757 9.937008 9.109770 37 H 8.321524 9.153158 10.512185 11.130697 10.464708 38 H 10.034537 10.649922 12.032400 12.830705 12.332759 39 H 8.115944 8.191271 9.489116 10.602114 10.550889 40 H 5.859804 6.114934 7.462984 8.459464 8.282732 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760226 9.330525 8.029699 5.263587 5.198599 37 H 9.090243 9.370185 9.046067 5.700980 6.825395 38 H 10.980985 10.308045 10.831912 7.061981 8.935436 39 H 9.390445 8.351564 9.764951 4.975099 8.040534 40 H 7.078901 7.175837 7.736633 2.709714 5.586507 41 H 3.358034 5.072418 4.971990 3.152420 4.414309 42 H 3.376654 6.981783 5.190660 6.903739 5.944638 43 H 2.129093 6.970840 3.771626 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352684 7.436748 6.379486 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510662 48 H 3.199862 7.605613 5.764092 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269041 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846363 10.143832 7.368290 5.441940 42 H 10.992159 12.208851 13.901589 11.584590 9.481016 43 H 9.604299 11.088604 13.058004 11.499187 9.193496 44 H 5.524517 6.708723 8.680313 7.995899 5.790330 45 H 4.823548 5.486648 7.197583 6.331387 4.286180 46 H 5.803044 6.808355 8.363360 6.282981 3.964126 47 H 5.430700 6.943147 8.821892 7.489572 5.120614 48 H 6.718801 8.075276 9.859767 7.988811 5.621834 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327083 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458442828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060037123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3253 2970. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000003396 0.000000983 2 9 0.000002105 0.000002998 0.000001332 3 9 -0.000001075 -0.000000845 -0.000000541 4 8 -0.000000588 -0.000000714 -0.000000332 5 7 0.000002983 -0.000000680 0.000000411 6 7 0.000002877 -0.000002347 0.000000015 7 7 0.000004750 -0.000001808 0.000000558 8 7 -0.000000988 0.000000670 -0.000000141 9 7 -0.000002946 -0.000005524 -0.000002267 10 6 0.000004038 -0.000002848 0.000000043 11 6 0.000004146 -0.000000508 0.000000852 12 6 0.000001984 0.000000389 0.000000569 13 6 0.000000296 0.000000687 0.000000198 14 6 -0.000000612 0.000002113 0.000000533 15 6 -0.000002344 0.000002375 0.000000160 16 6 -0.000000737 0.000002000 0.000000342 17 6 -0.000000464 0.000002228 0.000000526 18 6 -0.000001019 0.000000755 0.000000200 19 6 -0.000002820 -0.000004298 -0.000002085 20 6 -0.000001344 -0.000000554 -0.000000482 21 6 -0.000000979 -0.000000617 -0.000000351 22 6 -0.000001300 -0.000001905 -0.000000923 23 6 -0.000002180 -0.000003140 -0.000001379 24 6 -0.000002574 -0.000003125 -0.000001355 25 6 -0.000002088 -0.000001858 -0.000001001 26 6 0.000000329 0.000000929 0.000000301 27 6 -0.000000480 -0.000000085 -0.000000055 28 6 -0.000000353 0.000000128 -0.000000010 29 6 0.000000500 0.000001347 0.000000480 30 6 0.000001305 0.000002280 0.000001058 31 6 0.000001308 0.000001985 0.000000917 32 1 0.000004208 -0.000004154 -0.000000261 33 1 0.000004480 0.000000710 0.000001241 34 1 -0.000000788 -0.000000752 -0.000000401 35 1 0.000000077 0.000003138 0.000000958 36 1 -0.000000286 0.000002621 0.000000706 37 1 -0.000000402 0.000000375 0.000000014 38 1 -0.000001151 -0.000001866 -0.000000856 39 1 -0.000003190 -0.000004062 -0.000001928 40 1 -0.000002419 -0.000001797 -0.000001113 41 1 -0.000001093 -0.000001044 -0.000000571 42 1 0.000000561 0.000001462 0.000000546 43 1 0.000002031 0.000003233 0.000001409 44 1 0.000002618 0.000001493 0.000001038 45 1 0.000001889 -0.000000038 0.000000415 46 1 -0.000002998 0.000001313 -0.000000301 47 1 -0.000002956 0.000003380 0.000000318 48 1 -0.000002356 0.000002561 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001876 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 0.000000039 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= 5.46D-12 DEPred=-1.49D-11 R=-3.65D-01 Trust test=-3.65D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00270 0.00294 0.00353 0.00644 Eigenvalues --- 0.00865 0.01152 0.01412 0.01690 0.01793 Eigenvalues --- 0.01858 0.01874 0.01936 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02233 0.02240 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02339 0.02508 Eigenvalues --- 0.02620 0.02696 0.03775 0.03811 0.04575 Eigenvalues --- 0.04990 0.05046 0.05385 0.05442 0.05587 Eigenvalues --- 0.05710 0.05896 0.05965 0.06530 0.06833 Eigenvalues --- 0.07741 0.08017 0.08181 0.09608 0.12868 Eigenvalues --- 0.14943 0.15586 0.15852 0.15906 0.15984 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16044 0.16081 0.16192 0.16615 0.17397 Eigenvalues --- 0.19144 0.19388 0.21095 0.22042 0.22268 Eigenvalues --- 0.22888 0.22902 0.23270 0.23856 0.24202 Eigenvalues --- 0.24560 0.24783 0.24950 0.24980 0.25060 Eigenvalues --- 0.25093 0.25646 0.25898 0.25967 0.27055 Eigenvalues --- 0.29517 0.30253 0.30744 0.31256 0.32683 Eigenvalues --- 0.33525 0.34265 0.34653 0.34962 0.35035 Eigenvalues --- 0.35082 0.35168 0.35346 0.35861 0.35951 Eigenvalues --- 0.35953 0.36005 0.36031 0.36056 0.36183 Eigenvalues --- 0.36456 0.36471 0.36632 0.36918 0.38610 Eigenvalues --- 0.39314 0.40624 0.41346 0.42491 0.42918 Eigenvalues --- 0.43288 0.43931 0.46123 0.46236 0.46934 Eigenvalues --- 0.47183 0.47343 0.47669 0.48240 0.48329 Eigenvalues --- 0.48864 0.49656 0.50243 0.51894 0.52648 Eigenvalues --- 0.53496 0.53746 0.54891 0.55973 0.60598 Eigenvalues --- 0.63796 0.67814 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.67417645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88851361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000033 0.000004 NO Predicted change in Energy=-1.304801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901347 8.099861 6.702093 2 9 0 -1.709379 11.024730 3.033170 3 9 0 2.316068 9.186791 -0.079989 4 8 0 1.179740 8.318083 4.482427 5 7 0 1.080704 11.283627 4.984210 6 7 0 2.361035 11.070257 5.349748 7 7 0 2.169836 13.016227 4.216806 8 7 0 -0.477954 7.325368 6.511301 9 7 0 3.571143 4.011280 12.033596 10 6 0 2.970053 12.136261 4.868208 11 6 0 0.988170 12.440474 4.307632 12 6 0 0.046255 10.312489 5.238149 13 6 0 0.063993 9.133626 4.235432 14 6 0 -1.255435 8.315250 4.392884 15 6 0 -1.255308 7.085035 3.484850 16 6 0 -1.424477 7.891935 5.821392 17 6 0 -2.169779 7.374169 8.069793 18 6 0 -0.875842 7.028302 7.794872 19 6 0 2.817520 4.523211 11.316908 20 6 0 0.070064 6.386974 8.713324 21 6 0 -0.202952 6.285407 10.081259 22 6 0 0.691548 5.673618 10.937469 23 6 0 1.888496 5.153213 10.435192 24 6 0 2.174727 5.253143 9.071228 25 6 0 1.270523 5.864641 8.222979 26 6 0 0.188455 9.632095 2.808213 27 6 0 1.219095 9.180649 1.990405 28 6 0 1.312094 9.638375 0.689197 29 6 0 0.412587 10.539321 0.150877 30 6 0 -0.617436 11.000287 0.958842 31 6 0 -0.707424 10.540671 2.257234 32 1 0 4.028784 12.286942 4.998431 33 1 0 0.053837 12.812389 3.921312 34 1 0 1.008409 7.866718 5.325727 35 1 0 -2.084543 8.968626 4.122033 36 1 0 -2.727046 7.230062 8.978989 37 1 0 -1.115692 6.699258 10.485775 38 1 0 0.474588 5.601458 11.993181 39 1 0 3.099610 4.850566 8.684534 40 1 0 1.485417 5.937048 7.167364 41 1 0 1.940674 8.479223 2.377258 42 1 0 0.521435 10.872236 -0.870347 43 1 0 -1.345857 11.710553 0.596868 44 1 0 -0.908405 10.830182 5.203838 45 1 0 0.195522 9.918144 6.240522 46 1 0 -0.401502 6.452379 3.719476 47 1 0 -2.168072 6.508979 3.625461 48 1 0 -1.191291 7.382878 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841141 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650786 4.215839 4.781374 0.000000 5 N 5.379983 3.414403 5.618626 3.009326 0.000000 6 N 6.192314 4.683682 5.747305 3.118039 1.348478 7 N 7.487603 4.518336 5.757467 4.808680 2.185639 8 N 2.551289 5.224853 7.397065 2.801743 4.519871 9 N 9.329231 12.572989 13.232538 9.015958 10.429916 10 C 7.357241 5.147810 5.797563 4.234682 2.076074 11 C 6.301008 3.302326 5.621475 4.130540 1.343359 12 C 3.965755 2.907141 5.890827 2.415276 1.441415 13 C 3.993286 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065317 5.789803 2.436823 3.823411 15 C 3.753661 3.991415 5.466277 2.906033 5.033211 16 C 1.732055 4.203540 7.105957 2.959117 4.298881 17 C 1.712432 6.237478 9.477730 4.997944 5.947295 18 C 2.538715 6.272163 8.767030 4.106245 5.462205 19 C 8.172783 11.462237 12.324354 7.987083 9.424586 20 C 3.975968 7.545817 9.497677 4.781323 6.237379 21 C 4.689599 8.625895 10.863445 6.114779 7.253267 22 C 6.060855 9.842601 11.677578 6.992788 8.189319 23 C 6.749916 10.109864 11.270387 6.778949 8.243040 24 C 6.283561 9.211712 9.961844 5.607223 7.366637 25 C 4.971298 7.901927 9.003840 4.474298 6.315938 26 C 5.201627 2.364701 3.614795 2.347822 2.873783 27 C 6.351862 3.614409 2.343058 2.637374 3.661220 28 C 7.501669 4.067615 1.342959 4.018618 4.605164 29 C 7.736379 3.611921 2.346460 4.927956 4.935735 30 C 6.827419 2.344306 3.601858 4.779091 4.378075 31 C 5.525181 1.356578 4.054270 3.667802 3.344515 32 H 8.274106 6.195316 6.191501 4.912754 3.114164 33 H 6.218824 2.663353 5.854320 4.667043 2.126339 34 H 4.151498 4.755547 5.716146 0.971719 3.434694 35 H 2.842294 2.356679 6.088511 3.347930 4.015142 36 H 2.443601 7.126564 10.551155 6.055232 6.847526 37 H 4.412086 8.637331 11.384207 6.627955 7.490515 38 H 6.755336 10.698756 12.728201 8.018024 9.043235 39 H 7.106299 9.653217 9.809875 5.776441 7.691077 40 H 4.913038 7.292654 7.985922 3.601618 5.789289 41 H 6.503329 4.498079 2.584499 2.244265 3.924338 42 H 8.760328 4.498581 2.585749 5.967349 5.895580 43 H 7.261571 2.556965 4.498578 5.743262 5.031822 44 H 3.697464 2.321898 6.404435 3.345359 2.051927 45 H 3.620746 3.891052 6.706747 2.572893 2.055823 46 H 4.226042 4.804993 5.412775 2.561889 5.209361 47 H 3.540377 4.577469 6.403792 3.900653 5.932791 48 H 4.648138 3.726063 4.680298 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682917 0.000000 9 N 9.796292 12.006454 7.607503 0.000000 10 C 1.318768 1.356102 6.142736 10.849858 0.000000 11 C 2.201876 1.317602 5.759339 11.722353 2.081982 12 C 2.438211 3.586493 3.289165 9.915048 3.465775 13 C 3.204472 4.416957 2.956871 9.967441 4.226276 14 C 4.645913 5.819164 2.464150 10.010019 5.716713 15 C 5.695417 6.888136 3.133919 10.287062 6.729208 16 C 4.965307 6.461590 1.301107 8.866069 6.183426 17 C 6.448874 8.093860 2.300771 7.744607 7.703605 18 C 5.726553 7.611436 1.376269 6.844332 7.031893 19 C 8.870128 11.088835 6.465762 1.159165 9.978353 20 C 6.204460 8.280985 2.455567 5.378260 7.499944 21 C 7.201111 9.237200 3.728504 4.819447 8.454369 22 C 7.945661 10.063128 4.866926 3.500989 9.153867 23 C 7.816421 10.028682 5.071022 2.586543 8.995779 24 C 6.908179 9.155922 4.228955 3.502545 8.104026 25 C 6.045090 8.246416 2.849690 4.821680 7.312737 26 C 3.639755 4.166816 4.413384 11.320063 4.272203 27 C 4.019929 4.535683 5.173060 11.537772 4.481433 28 C 4.987114 4.958794 6.515457 12.863238 5.143189 29 C 5.577330 5.074916 7.181752 13.920876 5.598577 30 C 5.306245 4.737850 6.659901 13.749202 5.426200 31 C 4.388570 4.271642 5.337407 12.510648 4.784029 32 H 2.094071 2.144407 6.871440 10.871502 1.077299 33 H 3.224688 2.146233 6.090833 12.475580 3.139757 34 H 3.477475 5.394076 1.976847 8.150308 4.720844 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335329 8.951957 3.340207 7.704438 8.568912 37 H 7.587624 9.486768 4.073716 5.620266 8.821076 38 H 8.809179 10.877714 5.824964 3.481228 9.984800 39 H 7.095833 9.354309 4.862772 3.484675 8.225721 40 H 5.515458 7.699935 2.492525 5.633741 6.776468 41 H 3.965585 4.901108 4.926607 10.764098 4.542949 42 H 6.489447 5.761341 8.250320 14.929339 6.365886 43 H 6.061427 5.212373 7.413746 14.637432 6.087089 44 H 3.281488 3.902383 3.765431 10.639989 4.106206 45 H 2.609653 4.194217 2.692467 8.935635 3.808059 46 H 5.622650 7.067052 2.926131 9.532337 6.707719 47 H 6.655166 7.842921 3.442538 10.482072 7.720820 48 H 5.889259 6.796279 4.133882 11.228921 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864375 3.896741 2.549638 1.529038 0.000000 16 C 5.366706 2.891765 2.504517 1.499468 2.477727 17 C 7.056482 4.643570 4.773652 3.904013 4.684182 18 C 6.702760 4.262978 4.240908 3.657027 4.327066 19 C 10.731240 8.840077 8.887358 8.883165 9.191953 20 C 7.543070 5.242812 5.253157 4.913390 5.438827 21 C 8.522815 6.303587 6.508249 6.130709 6.727515 22 C 9.478031 7.376841 7.568539 7.321240 7.830956 23 C 9.563564 7.551241 7.590094 7.509479 7.869098 24 C 8.703877 6.694765 6.549677 6.559681 6.806511 25 C 7.658410 5.494670 5.295518 5.201497 5.506273 26 C 3.282498 2.527399 1.516877 2.515965 3.004964 27 C 4.006160 3.633793 2.525196 3.555857 3.570384 28 C 4.588001 4.769669 3.793193 4.696825 4.574580 29 C 4.606983 5.105486 4.333715 5.071826 5.082258 30 C 3.983277 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123000 6.638071 7.567853 33 H 1.077284 2.825529 3.692163 4.707529 5.891260 34 H 4.685741 2.629678 1.919823 2.489250 3.020641 35 H 4.640015 2.755356 2.157845 1.089807 2.154425 36 H 7.922929 5.584482 5.823641 4.937168 5.689693 37 H 8.692367 6.476352 6.810624 6.305099 7.012936 38 H 10.300658 8.246681 8.533901 8.253615 8.808248 39 H 9.012333 7.143750 6.881430 7.027711 7.141070 40 H 7.121789 4.993751 4.564514 4.567916 4.731845 41 H 4.508339 3.890294 2.720842 3.782162 3.658527 42 H 5.430348 6.152466 5.413039 6.115312 6.038829 43 H 4.444124 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598853 5.685168 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016588 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195898 4.257795 1.427378 2.791718 24 C 5.520773 4.937242 3.753165 2.447256 2.417287 25 C 4.140117 3.760029 2.478763 3.710125 1.397988 26 C 3.835225 6.192231 5.725316 10.266965 6.739078 27 C 4.829670 7.190743 6.535533 10.546579 7.370382 28 C 6.072750 8.468959 7.879732 11.890309 8.746478 29 C 6.522131 8.910445 8.509875 12.909591 9.522332 30 C 5.827311 8.131674 7.910420 12.690191 9.049160 31 C 4.498131 6.778721 6.559766 11.432967 7.716138 32 H 7.052049 8.484738 7.715487 10.082948 8.017576 33 H 5.477826 7.192259 7.023135 11.447412 8.015584 34 H 2.482992 4.227692 3.217145 7.095504 3.813915 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206761 6.598115 2.933463 37 H 4.824344 2.720951 2.721535 4.571227 2.155254 38 H 6.851549 5.052539 4.635228 2.666325 3.396783 39 H 6.157506 5.874772 4.619335 2.667607 3.396988 40 H 3.755091 4.029908 2.675846 4.581718 2.143747 41 H 4.850897 7.107877 6.276024 9.815102 6.929821 42 H 7.579454 9.970216 9.581974 13.932383 10.590943 43 H 6.471759 8.679152 8.599747 13.561373 9.809291 44 H 3.046473 4.663559 4.600958 9.540965 5.745955 45 H 2.627848 3.925900 3.451813 7.858109 4.312732 46 H 2.745332 4.785578 4.143131 8.473769 5.016490 47 H 2.699558 4.527764 4.395856 9.378580 5.559721 48 H 3.427598 5.714361 5.376024 10.151387 6.476071 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015654 9.055797 9.006739 7.895939 6.684630 27 C 8.710141 9.624319 9.379913 8.153317 7.059995 28 C 10.087050 11.005974 10.743991 9.499097 8.426190 29 C 10.820682 11.836530 11.702804 10.517674 9.367365 30 C 10.277177 11.386827 11.413552 10.326502 9.094335 31 C 8.920601 10.049468 10.131264 9.093693 7.833750 32 H 8.930910 9.494492 9.221133 8.336638 7.697511 33 H 8.978439 10.029715 10.220547 9.389462 8.261711 34 H 5.155873 6.033385 5.851863 4.713794 3.531443 35 H 6.800913 8.063122 8.378449 7.512704 6.140761 36 H 2.911773 4.236148 5.266599 5.286218 4.291443 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292140 9.094446 8.717533 7.434488 6.438757 42 H 11.895436 12.902677 12.743284 11.538739 10.407964 43 H 10.985996 12.145930 12.257747 11.220848 9.958800 44 H 6.703870 7.875565 8.210829 7.454245 6.206411 45 H 5.301587 6.350068 6.570084 5.804515 4.638605 46 H 6.367070 7.341706 7.213374 6.059403 4.839694 47 H 6.751963 7.895614 8.041536 7.077670 5.777221 48 H 7.782839 8.869972 8.853373 7.735710 6.466089 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156878 5.156706 5.741499 6.295223 6.289762 33 H 3.372147 4.275015 4.701504 4.417207 3.537025 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947001 4.035570 36 H 7.235219 8.259366 9.530755 9.937004 9.109764 37 H 8.321496 9.153133 10.512160 11.130671 10.464681 38 H 10.034518 10.649902 12.032380 12.830686 12.332741 39 H 8.115972 8.191295 9.489138 10.602138 10.550915 40 H 5.859837 6.114964 7.463010 8.459491 8.282761 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359918 3.613791 4.719066 5.486414 5.324584 47 H 3.996870 4.613473 5.525064 5.914067 5.448594 48 H 2.664278 3.040384 3.797228 4.216028 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744152 0.000000 33 H 2.917083 4.151684 0.000000 34 H 4.416984 5.363596 5.229077 0.000000 35 H 2.800939 7.010853 4.403121 3.497060 0.000000 36 H 7.760218 9.330494 8.029681 5.263581 5.198599 37 H 9.090215 9.370101 9.046012 5.700953 6.825388 38 H 10.980967 10.307984 10.831879 7.061962 8.935432 39 H 9.390473 8.351671 9.765021 4.975127 8.040540 40 H 7.078932 7.175942 7.736704 2.709759 5.586513 41 H 3.358034 5.072423 4.971980 3.152420 4.414309 42 H 3.376654 6.981793 5.190649 6.903739 5.944637 43 H 2.129093 6.970849 3.771619 6.532973 4.526655 44 H 2.967606 5.151716 2.549495 3.531452 2.453364 45 H 4.131516 4.674173 3.711530 2.388720 3.253963 46 H 4.352686 7.436752 6.379482 2.562859 3.053879 47 H 4.501120 8.583177 6.690096 3.850246 2.510662 48 H 3.199863 7.605618 5.764087 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269057 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764318 4.284692 4.941954 2.467360 0.000000 41 H 8.181129 8.846338 10.143812 7.368312 5.441970 42 H 10.992155 12.208826 13.901570 11.584612 9.481041 43 H 9.604292 11.088576 13.057986 11.499215 9.193525 44 H 5.524498 6.708678 8.680288 7.995952 5.790388 45 H 4.823525 5.486592 7.197551 6.331452 4.286257 46 H 5.803053 6.808363 8.363360 6.282944 3.964084 47 H 5.430716 6.943171 8.821904 7.489528 5.120564 48 H 6.718810 8.075282 9.859767 7.988785 5.621807 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375712 6.438434 6.187963 4.650316 4.327082 47 H 4.724581 6.817899 6.074931 4.769783 4.903828 48 H 3.318899 5.105523 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459261053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060855326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000014 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1341 258. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000214 0.000003418 0.000001021 2 9 0.000002023 0.000003063 0.000001401 3 9 -0.000001120 -0.000000833 -0.000000510 4 8 -0.000000497 -0.000000745 -0.000000336 5 7 0.000003145 -0.000000850 0.000000407 6 7 0.000002951 -0.000002242 0.000000064 7 7 0.000004927 -0.000001818 0.000000555 8 7 -0.000001163 0.000000691 -0.000000013 9 7 -0.000003059 -0.000005423 -0.000002363 10 6 0.000003878 -0.000002955 0.000000022 11 6 0.000004078 -0.000000410 0.000000871 12 6 0.000001944 0.000000288 0.000000532 13 6 0.000000212 0.000000669 0.000000274 14 6 -0.000000570 0.000002124 0.000000467 15 6 -0.000002331 0.000002435 0.000000214 16 6 -0.000000308 0.000001778 0.000000645 17 6 -0.000000468 0.000002198 0.000000571 18 6 -0.000000841 0.000000849 -0.000000199 19 6 -0.000002504 -0.000004536 -0.000001813 20 6 -0.000001369 -0.000000565 -0.000000501 21 6 -0.000001036 -0.000000610 -0.000000397 22 6 -0.000001476 -0.000001868 -0.000000916 23 6 -0.000002200 -0.000003106 -0.000001430 24 6 -0.000002568 -0.000003040 -0.000001505 25 6 -0.000002140 -0.000001803 -0.000001061 26 6 0.000000457 0.000000797 0.000000443 27 6 -0.000000292 -0.000000166 -0.000000229 28 6 -0.000000483 0.000000193 0.000000041 29 6 0.000000639 0.000001262 0.000000467 30 6 0.000001390 0.000002299 0.000000882 31 6 0.000001130 0.000002145 0.000000872 32 1 0.000004187 -0.000004143 -0.000000285 33 1 0.000004384 0.000000786 0.000001232 34 1 -0.000000839 -0.000000751 -0.000000414 35 1 0.000000002 0.000003186 0.000000927 36 1 -0.000000319 0.000002637 0.000000730 37 1 -0.000000415 0.000000314 0.000000022 38 1 -0.000001176 -0.000001907 -0.000000800 39 1 -0.000003132 -0.000004037 -0.000001928 40 1 -0.000002398 -0.000001762 -0.000001054 41 1 -0.000001130 -0.000001025 -0.000000569 42 1 0.000000541 0.000001455 0.000000593 43 1 0.000002014 0.000003242 0.000001434 44 1 0.000002529 0.000001555 0.000001014 45 1 0.000001925 -0.000000055 0.000000404 46 1 -0.000002989 0.000001321 -0.000000288 47 1 -0.000002967 0.000003377 0.000000323 48 1 -0.000002351 0.000002565 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001875 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 0.000000052 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= -1.86D-11 DEPred=-1.30D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00216 0.00298 0.00347 0.00646 Eigenvalues --- 0.00871 0.01156 0.01418 0.01691 0.01795 Eigenvalues --- 0.01859 0.01884 0.01937 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02267 0.02281 0.02291 Eigenvalues --- 0.02303 0.02312 0.02323 0.02347 0.02522 Eigenvalues --- 0.02635 0.02719 0.03772 0.03811 0.04587 Eigenvalues --- 0.05001 0.05091 0.05418 0.05452 0.05587 Eigenvalues --- 0.05710 0.05826 0.05993 0.06531 0.06899 Eigenvalues --- 0.07744 0.08165 0.08177 0.09614 0.12876 Eigenvalues --- 0.15100 0.15566 0.15862 0.15907 0.15981 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16047 0.16076 0.16196 0.16612 0.17398 Eigenvalues --- 0.19143 0.19387 0.21161 0.22043 0.22233 Eigenvalues --- 0.22878 0.22914 0.23288 0.23861 0.24205 Eigenvalues --- 0.24546 0.24778 0.24955 0.24981 0.25067 Eigenvalues --- 0.25107 0.25658 0.25945 0.26004 0.27051 Eigenvalues --- 0.29505 0.30324 0.30739 0.31473 0.32711 Eigenvalues --- 0.33507 0.34212 0.34686 0.34962 0.35043 Eigenvalues --- 0.35083 0.35169 0.35348 0.35862 0.35951 Eigenvalues --- 0.35965 0.36006 0.36028 0.36057 0.36188 Eigenvalues --- 0.36449 0.36471 0.36622 0.36941 0.38587 Eigenvalues --- 0.39307 0.40685 0.41430 0.42528 0.42914 Eigenvalues --- 0.43306 0.44044 0.46119 0.46216 0.47055 Eigenvalues --- 0.47194 0.47349 0.47732 0.48246 0.48291 Eigenvalues --- 0.48866 0.49759 0.50227 0.51921 0.52732 Eigenvalues --- 0.53484 0.53751 0.54922 0.55949 0.60586 Eigenvalues --- 0.63967 0.67807 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.48903464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41183 0.58817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 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0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000019 0.000004 NO Predicted change in Energy=-1.866689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099852 6.702091 2 9 0 -1.709374 11.024738 3.033175 3 9 0 2.316057 9.186781 -0.079995 4 8 0 1.179737 8.318077 4.482424 5 7 0 1.080713 11.283621 4.984208 6 7 0 2.361045 11.070245 5.349741 7 7 0 2.169850 13.016218 4.216803 8 7 0 -0.477956 7.325372 6.511304 9 7 0 3.571149 4.011298 12.033601 10 6 0 2.970066 12.136247 4.868200 11 6 0 0.988182 12.440470 4.307633 12 6 0 0.046261 10.312488 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255439 8.315254 4.392886 15 6 0 -1.255318 7.085040 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169785 7.374160 8.069791 18 6 0 -0.875846 7.028300 7.794872 19 6 0 2.817525 4.523225 11.316912 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202969 6.285378 10.081254 22 6 0 0.691533 5.673593 10.937465 23 6 0 1.888499 5.153222 10.435195 24 6 0 2.174745 5.253182 9.071236 25 6 0 1.270538 5.864674 8.222986 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312087 9.638370 0.689194 29 6 0 0.412583 10.539321 0.150876 30 6 0 -0.617435 11.000291 0.958845 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028797 12.286923 4.998419 33 1 0 0.053849 12.812390 3.921318 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727054 7.230049 8.978985 37 1 0 -1.115723 6.699201 10.485767 38 1 0 0.474561 5.601411 11.993173 39 1 0 3.099641 4.850630 8.684546 40 1 0 1.485445 5.937104 7.167375 41 1 0 1.940665 8.479214 2.377253 42 1 0 0.521431 10.872236 -0.870347 43 1 0 -1.345854 11.710561 0.596872 44 1 0 -0.908397 10.830184 5.203841 45 1 0 0.195529 9.918141 6.240521 46 1 0 -0.401514 6.452381 3.719474 47 1 0 -2.168084 6.508987 3.625463 48 1 0 -1.191303 7.382884 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379996 3.414401 5.618627 3.009326 0.000000 6 N 6.192327 4.683680 5.747303 3.118037 1.348478 7 N 7.487617 4.518334 5.757468 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519868 9 N 9.329231 12.572984 13.232539 9.015957 10.429904 10 C 7.357255 5.147808 5.797561 4.234681 2.076074 11 C 6.301022 3.302324 5.621478 4.130541 1.343359 12 C 3.965768 2.907141 5.890827 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753654 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477731 4.997947 5.947306 18 C 2.538715 6.272165 8.767030 4.106246 5.462208 19 C 8.172784 11.462233 12.324354 7.987082 9.424575 20 C 3.975968 7.545817 9.497678 4.781324 6.237377 21 C 4.689599 8.625904 10.863453 6.114789 7.253286 22 C 6.060855 9.842607 11.677585 6.992796 8.189332 23 C 6.749917 10.109861 11.270387 6.778948 8.243032 24 C 6.283562 9.211701 9.961837 5.607212 7.366607 25 C 4.971299 7.901916 9.003832 4.474286 6.315909 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827424 2.344307 3.601858 4.779091 4.378074 31 C 5.525186 1.356578 4.054270 3.667802 3.344514 32 H 8.274120 6.195313 6.191498 4.912753 3.114164 33 H 6.218837 2.663354 5.854326 4.667045 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847538 37 H 4.412085 8.637350 11.384221 6.627972 7.490553 38 H 6.755335 10.698768 12.728212 8.018036 9.043259 39 H 7.106300 9.653198 9.809862 5.776422 7.691030 40 H 4.913041 7.292634 7.985906 3.601591 5.789238 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261576 2.556965 4.498578 5.743262 5.031820 44 H 3.697478 2.321897 6.404436 3.345359 2.051927 45 H 3.620760 3.891052 6.706747 2.572892 2.055823 46 H 4.226035 4.804993 5.412772 2.561888 5.209360 47 H 3.540365 4.577470 6.403789 3.900653 5.932791 48 H 4.648132 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796278 12.006438 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849842 0.000000 11 C 2.201876 1.317602 5.759336 11.722339 2.081982 12 C 2.438211 3.586493 3.289162 9.915039 3.465775 13 C 3.204471 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133923 10.287070 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448886 8.093872 2.300771 7.744608 7.703618 18 C 5.726556 7.611439 1.376269 6.844332 7.031897 19 C 8.870117 11.088821 6.465763 1.159165 9.978340 20 C 6.204459 8.280983 2.455568 5.378260 7.499943 21 C 7.201134 9.237221 3.728505 4.819447 8.454392 22 C 7.945677 10.063144 4.866928 3.500989 9.153884 23 C 7.816412 10.028672 5.071022 2.586543 8.995769 24 C 6.908144 9.155887 4.228953 3.502546 8.103989 25 C 6.045056 8.246383 2.849688 4.821680 7.312702 26 C 3.639753 4.166816 4.413383 11.320061 4.272201 27 C 4.019926 4.535684 5.173059 11.537771 4.481431 28 C 4.987111 4.958794 6.515457 12.863237 5.143187 29 C 5.577327 5.074916 7.181752 13.920875 5.598574 30 C 5.306242 4.737849 6.659901 13.749200 5.426197 31 C 4.388567 4.271641 5.337407 12.510645 4.784026 32 H 2.094071 2.144407 6.871436 10.871486 1.077299 33 H 3.224688 2.146233 6.090830 12.475566 3.139757 34 H 3.477473 5.394075 1.976846 8.150307 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335343 8.951971 3.340207 7.704440 8.568927 37 H 7.587667 9.486812 4.073720 5.620266 8.821122 38 H 8.809209 10.877744 5.824966 3.481228 9.984833 39 H 7.095777 9.354254 4.862770 3.484676 8.225661 40 H 5.515397 7.699880 2.492521 5.633741 6.776407 41 H 3.965583 4.901110 4.926607 10.764098 4.542948 42 H 6.489445 5.761341 8.250320 14.929338 6.365883 43 H 6.061424 5.212371 7.413745 14.637429 6.087085 44 H 3.281488 3.902383 3.765428 10.639979 4.106206 45 H 2.609653 4.194217 2.692463 8.935624 3.808059 46 H 5.622648 7.067051 2.926136 9.532347 6.707716 47 H 6.655165 7.842921 3.442542 10.482082 7.720819 48 H 5.889257 6.796279 4.133886 11.228929 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643579 4.773656 3.904013 4.684178 18 C 6.702762 4.262981 4.240909 3.657028 4.327067 19 C 10.731228 8.840069 8.887356 8.883166 9.191960 20 C 7.543068 5.242811 5.253157 4.913391 5.438831 21 C 8.522834 6.303601 6.508258 6.130711 6.727514 22 C 9.478043 7.376851 7.568546 7.321242 7.830957 23 C 9.563554 7.551235 7.590092 7.509480 7.869104 24 C 8.703847 6.694742 6.549666 6.559680 6.806522 25 C 7.658381 5.494647 5.295506 5.201496 5.506285 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633793 2.525196 3.555857 3.570382 28 C 4.588004 4.769669 3.793192 4.696825 4.574578 29 C 4.606985 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922941 5.584492 5.823645 4.937168 5.689688 37 H 8.692406 6.476383 6.810642 6.305105 7.012930 38 H 10.300683 8.246699 8.533913 8.253618 8.808246 39 H 9.012286 7.143715 6.881412 7.027708 7.141085 40 H 7.121739 4.993711 4.564490 4.567914 4.731864 41 H 4.508341 3.890294 2.720842 3.782161 3.658525 42 H 5.430349 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829670 7.190745 6.535534 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890309 8.746478 29 C 6.522131 8.910447 8.509876 12.909589 9.522333 30 C 5.827312 8.131677 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052051 8.484751 7.715491 10.082934 8.017575 33 H 5.477828 7.192268 7.023137 11.447400 8.015582 34 H 2.482993 4.227695 3.217147 7.095503 3.813916 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815102 6.929822 42 H 7.579455 9.970218 9.581976 13.932382 10.590943 43 H 6.471760 8.679156 8.599749 13.561370 9.809291 44 H 3.046475 4.663569 4.600960 9.540957 5.745953 45 H 2.627851 3.925911 3.451816 7.858099 4.312730 46 H 2.745332 4.785574 4.143133 8.473778 5.016494 47 H 2.699557 4.527757 4.395855 9.378589 5.559724 48 H 3.427598 5.714358 5.376025 10.151394 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006738 7.895929 6.684619 27 C 8.710149 9.624326 9.379913 8.153309 7.059986 28 C 10.087059 11.005981 10.743991 9.499089 8.426181 29 C 10.820690 11.836537 11.702803 10.517666 9.367356 30 C 10.277186 11.386834 11.413551 10.326492 9.094325 31 C 8.920610 10.049474 10.131262 9.093683 7.833740 32 H 8.930935 9.494511 9.221123 8.336598 7.697474 33 H 8.978455 10.029725 10.220538 9.389435 8.261685 34 H 5.155882 6.033393 5.851863 4.713784 3.531431 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236147 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292148 9.094453 8.717533 7.434480 6.438749 42 H 11.895444 12.902684 12.743284 11.538730 10.407956 43 H 10.986004 12.145937 12.257745 11.220838 9.958790 44 H 6.703883 7.875573 8.210822 7.454225 6.206390 45 H 5.301603 6.350078 6.570076 5.804489 4.638578 46 H 6.367069 7.341707 7.213383 6.059418 4.839709 47 H 6.751957 7.895611 8.041543 7.077687 5.777238 48 H 7.782839 8.869974 8.853379 7.735720 6.466099 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156703 5.741495 6.295219 6.289758 33 H 3.372151 4.275021 4.701510 4.417213 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321513 9.153148 10.512175 11.130687 10.464698 38 H 10.034529 10.649914 12.032392 12.830697 12.332752 39 H 8.115955 8.191279 9.489123 10.602122 10.550898 40 H 5.859817 6.114945 7.462993 8.459474 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719063 5.486412 5.324583 47 H 3.996869 4.613472 5.525062 5.914067 5.448594 48 H 2.664277 3.040382 3.797227 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917087 4.151684 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760223 9.330510 8.029692 5.263584 5.198599 37 H 9.090233 9.370151 9.046047 5.700969 6.825393 38 H 10.980978 10.308020 10.831901 7.061973 8.935435 39 H 9.390455 8.351606 9.764979 4.975109 8.040536 40 H 7.078912 7.175878 7.736661 2.709731 5.586509 41 H 3.358034 5.072421 4.971985 3.152420 4.414309 42 H 3.376654 6.981789 5.190655 6.903739 5.944638 43 H 2.129093 6.970845 3.771623 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352685 7.436750 6.379484 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605615 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269048 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846353 10.143823 7.368297 5.441951 42 H 10.992157 12.208842 13.901581 11.584597 9.481025 43 H 9.604296 11.088594 13.057998 11.499197 9.193507 44 H 5.524509 6.708707 8.680304 7.995921 5.790353 45 H 4.823538 5.486626 7.197571 6.331413 4.286211 46 H 5.803048 6.808358 8.363359 6.282964 3.964108 47 H 5.430707 6.943156 8.821896 7.489553 5.120593 48 H 6.718806 8.075278 9.859766 7.988799 5.621822 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650316 4.327082 47 H 4.724579 6.817898 6.074931 4.769784 4.903828 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459108852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060703134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2065 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3471 23. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000078 0.000003430 0.000000971 2 9 0.000002077 0.000003011 0.000001356 3 9 -0.000001105 -0.000000838 -0.000000518 4 8 -0.000000572 -0.000000725 -0.000000342 5 7 0.000003011 -0.000000678 0.000000419 6 7 0.000002961 -0.000002353 0.000000007 7 7 0.000004723 -0.000001812 0.000000568 8 7 -0.000001039 0.000000647 0.000000025 9 7 -0.000002969 -0.000005503 -0.000002289 10 6 0.000003995 -0.000002899 0.000000057 11 6 0.000004150 -0.000000428 0.000000814 12 6 0.000001951 0.000000362 0.000000579 13 6 0.000000315 0.000000672 0.000000246 14 6 -0.000000611 0.000002110 0.000000494 15 6 -0.000002335 0.000002367 0.000000158 16 6 -0.000000631 0.000001957 0.000000410 17 6 -0.000000361 0.000002181 0.000000538 18 6 -0.000000932 0.000000766 0.000000069 19 6 -0.000002616 -0.000004439 -0.000001890 20 6 -0.000001381 -0.000000534 -0.000000512 21 6 -0.000001004 -0.000000598 -0.000000449 22 6 -0.000001452 -0.000001851 -0.000000873 23 6 -0.000002218 -0.000003108 -0.000001437 24 6 -0.000002563 -0.000003081 -0.000001528 25 6 -0.000002167 -0.000001810 -0.000001000 26 6 0.000000353 0.000000898 0.000000330 27 6 -0.000000430 -0.000000106 -0.000000117 28 6 -0.000000365 0.000000142 -0.000000024 29 6 0.000000517 0.000001323 0.000000501 30 6 0.000001337 0.000002285 0.000001001 31 6 0.000001264 0.000002038 0.000000890 32 1 0.000004208 -0.000004158 -0.000000267 33 1 0.000004470 0.000000716 0.000001246 34 1 -0.000000806 -0.000000745 -0.000000404 35 1 0.000000055 0.000003162 0.000000946 36 1 -0.000000300 0.000002621 0.000000704 37 1 -0.000000399 0.000000347 0.000000017 38 1 -0.000001155 -0.000001893 -0.000000817 39 1 -0.000003148 -0.000004060 -0.000001920 40 1 -0.000002408 -0.000001788 -0.000001075 41 1 -0.000001102 -0.000001046 -0.000000565 42 1 0.000000557 0.000001460 0.000000560 43 1 0.000002031 0.000003235 0.000001418 44 1 0.000002603 0.000001503 0.000001034 45 1 0.000001889 -0.000000045 0.000000420 46 1 -0.000002998 0.000001317 -0.000000297 47 1 -0.000002965 0.000003381 0.000000322 48 1 -0.000002357 0.000002568 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005503 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000012 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= -2.27D-12 DEPred=-1.87D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00236 0.00287 0.00344 0.00648 Eigenvalues --- 0.00867 0.01153 0.01414 0.01691 0.01795 Eigenvalues --- 0.01858 0.01878 0.01937 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02240 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02345 0.02517 Eigenvalues --- 0.02633 0.02707 0.03773 0.03812 0.04580 Eigenvalues --- 0.04999 0.05061 0.05399 0.05447 0.05587 Eigenvalues --- 0.05710 0.05894 0.05973 0.06531 0.06856 Eigenvalues --- 0.07747 0.08045 0.08181 0.09610 0.12875 Eigenvalues --- 0.15023 0.15578 0.15869 0.15907 0.15985 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16047 0.16081 0.16196 0.16615 0.17421 Eigenvalues --- 0.19160 0.19381 0.21138 0.22043 0.22251 Eigenvalues --- 0.22892 0.22903 0.23281 0.23859 0.24204 Eigenvalues --- 0.24561 0.24788 0.24960 0.24984 0.25079 Eigenvalues --- 0.25102 0.25657 0.25951 0.25966 0.27081 Eigenvalues --- 0.29518 0.30302 0.30743 0.31361 0.32675 Eigenvalues --- 0.33530 0.34249 0.34672 0.34962 0.35040 Eigenvalues --- 0.35082 0.35165 0.35347 0.35862 0.35951 Eigenvalues --- 0.35959 0.36006 0.36030 0.36056 0.36184 Eigenvalues --- 0.36458 0.36473 0.36628 0.36942 0.38608 Eigenvalues --- 0.39312 0.40667 0.41414 0.42531 0.42914 Eigenvalues --- 0.43286 0.43976 0.46125 0.46246 0.46987 Eigenvalues --- 0.47184 0.47360 0.47707 0.48227 0.48305 Eigenvalues --- 0.48863 0.49703 0.50262 0.51964 0.52725 Eigenvalues --- 0.53494 0.53753 0.54906 0.55957 0.60597 Eigenvalues --- 0.63849 0.67811 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.16378574D-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= 1.94792891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 0.00000 0.00000 -0.00000 -0.00000 3.13359 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00000 -0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 -0.00000 -0.00000 1.22531 D6 -0.87093 -0.00000 0.00000 -0.00000 -0.00000 -0.87093 D7 -2.95283 0.00000 0.00000 -0.00000 -0.00000 -2.95283 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.24184 0.00000 0.00000 0.00000 0.00000 1.24184 D31 -2.92890 0.00000 0.00000 0.00000 0.00000 -2.92890 D32 -0.81839 0.00000 0.00000 0.00000 0.00000 -0.81839 D33 -2.93206 0.00000 0.00000 0.00000 0.00000 -2.93206 D34 -0.81961 0.00000 0.00000 0.00000 0.00000 -0.81961 D35 1.29089 -0.00000 0.00000 0.00000 0.00000 1.29089 D36 -0.84845 0.00000 0.00000 0.00000 0.00000 -0.84845 D37 1.26400 0.00000 0.00000 0.00000 0.00000 1.26400 D38 -2.90868 0.00000 0.00000 0.00000 0.00000 -2.90868 D39 -0.97590 0.00000 0.00000 0.00000 0.00000 -0.97590 D40 1.14916 0.00000 0.00000 0.00000 0.00000 1.14916 D41 -3.07119 0.00000 0.00000 0.00000 0.00000 -3.07119 D42 -3.08053 0.00000 0.00000 0.00000 0.00000 -3.08053 D43 -0.95548 0.00000 0.00000 0.00000 0.00000 -0.95548 D44 1.10736 0.00000 0.00000 0.00000 0.00000 1.10736 D45 1.07680 0.00000 0.00000 0.00000 0.00000 1.07680 D46 -3.08133 0.00000 0.00000 0.00000 0.00000 -3.08133 D47 -1.01850 0.00000 0.00000 0.00000 0.00000 -1.01850 D48 0.08112 0.00000 0.00000 0.00000 0.00000 0.08112 D49 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D50 2.17069 0.00000 0.00000 0.00000 0.00000 2.17069 D51 -0.97674 0.00000 0.00000 0.00000 0.00000 -0.97674 D52 -2.00965 0.00000 0.00000 0.00000 0.00000 -2.00965 D53 1.12611 0.00000 0.00000 0.00000 0.00000 1.12611 D54 1.01889 0.00000 0.00000 -0.00000 -0.00000 1.01889 D55 3.11368 0.00000 0.00000 0.00000 0.00000 3.11368 D56 -1.07329 0.00000 0.00000 -0.00000 -0.00000 -1.07329 D57 -1.10669 -0.00000 0.00000 -0.00000 -0.00000 -1.10669 D58 0.98810 -0.00000 0.00000 -0.00000 -0.00000 0.98810 D59 3.08431 -0.00000 0.00000 -0.00000 -0.00000 3.08431 D60 3.09464 0.00000 0.00000 -0.00000 -0.00000 3.09464 D61 -1.09375 0.00000 0.00000 -0.00000 -0.00000 -1.09375 D62 1.00246 0.00000 0.00000 -0.00000 -0.00000 1.00246 D63 2.29814 0.00000 0.00000 0.00000 0.00000 2.29814 D64 -0.85247 0.00000 0.00000 0.00000 0.00000 -0.85247 D65 -1.84520 0.00000 0.00000 0.00000 0.00000 -1.84520 D66 1.28737 0.00000 0.00000 0.00000 0.00000 1.28738 D67 0.24609 0.00000 0.00000 0.00000 0.00000 0.24609 D68 -2.90452 0.00000 0.00000 0.00000 0.00000 -2.90452 D69 -0.00995 -0.00000 0.00000 -0.00000 -0.00000 -0.00995 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.11256 0.00000 0.00000 0.00000 0.00000 3.11256 D72 -0.01996 0.00000 0.00000 0.00000 0.00000 -0.01996 D73 2.93898 -0.00000 0.00000 -0.00000 -0.00000 2.93898 D74 -0.20197 -0.00000 0.00000 -0.00000 -0.00000 -0.20198 D75 -0.21214 0.00000 0.00000 0.00000 0.00000 -0.21214 D76 2.93009 -0.00000 0.00000 0.00000 0.00000 2.93009 D77 3.13604 -0.00000 0.00000 0.00000 0.00000 3.13604 D78 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D79 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D80 3.12058 0.00000 0.00000 0.00000 0.00000 3.12058 D81 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D82 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D83 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D84 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D85 0.00480 -0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 -0.00000 0.00000 -0.00000 -0.00000 -3.12215 D88 0.01181 -0.00000 0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D91 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D92 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D95 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D97 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.157172D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099849 6.702090 2 9 0 -1.709372 11.024740 3.033177 3 9 0 2.316055 9.186782 -0.079997 4 8 0 1.179737 8.318075 4.482422 5 7 0 1.080714 11.283620 4.984207 6 7 0 2.361048 11.070243 5.349735 7 7 0 2.169848 13.016219 4.216804 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571148 4.011301 12.033604 10 6 0 2.970066 12.136247 4.868195 11 6 0 0.988181 12.440471 4.307636 12 6 0 0.046263 10.312485 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255438 8.315253 4.392886 15 6 0 -1.255319 7.085040 3.484849 16 6 0 -1.424479 7.891936 5.821392 17 6 0 -2.169785 7.374157 8.069789 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817524 4.523227 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202970 6.285378 10.081254 22 6 0 0.691532 5.673593 10.937466 23 6 0 1.888498 5.153224 10.435197 24 6 0 2.174745 5.253184 9.071238 25 6 0 1.270538 5.864675 8.222987 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219089 9.180644 1.990401 28 6 0 1.312086 9.638371 0.689193 29 6 0 0.412583 10.539323 0.150877 30 6 0 -0.617435 11.000294 0.958847 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028799 12.286922 4.998410 33 1 0 0.053846 12.812392 3.921327 34 1 0 1.008407 7.866712 5.325723 35 1 0 -2.084544 8.968633 4.122038 36 1 0 -2.727055 7.230046 8.978983 37 1 0 -1.115725 6.699200 10.485766 38 1 0 0.474559 5.601411 11.993174 39 1 0 3.099642 4.850633 8.684549 40 1 0 1.485446 5.937105 7.167377 41 1 0 1.940665 8.479213 2.377250 42 1 0 0.521430 10.872239 -0.870347 43 1 0 -1.345853 11.710564 0.596876 44 1 0 -0.908395 10.830182 5.203844 45 1 0 0.195533 9.918138 6.240521 46 1 0 -0.401515 6.452380 3.719472 47 1 0 -2.168085 6.508987 3.625462 48 1 0 -1.191304 7.382885 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414399 5.618626 3.009328 0.000000 6 N 6.192331 4.683676 5.747298 3.118037 1.348478 7 N 7.487618 4.518330 5.757470 4.808683 2.185639 8 N 2.551289 5.224851 7.397066 2.801743 4.519867 9 N 9.329231 12.572983 13.232543 9.015958 10.429903 10 C 7.357258 5.147803 5.797558 4.234683 2.076074 11 C 6.301022 3.302322 5.621483 4.130544 1.343359 12 C 3.965769 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753652 3.991417 5.466275 2.906032 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237483 9.477731 4.997948 5.947307 18 C 2.538715 6.272164 8.767032 4.106247 5.462209 19 C 8.172784 11.462231 12.324358 7.987083 9.424574 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625902 10.863455 6.114790 7.253286 22 C 6.060854 9.842605 11.677588 6.992797 8.189331 23 C 6.749917 10.109860 11.270391 6.778949 8.243031 24 C 6.283562 9.211699 9.961841 5.607212 7.366606 25 C 4.971299 7.901914 9.003835 4.474286 6.315908 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605163 29 C 7.736381 3.611921 2.346460 4.927956 4.935733 30 C 6.827423 2.344306 3.601858 4.779091 4.378072 31 C 5.525186 1.356578 4.054270 3.667802 3.344512 32 H 8.274124 6.195308 6.191492 4.912754 3.114164 33 H 6.218835 2.663353 5.854334 4.667049 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434694 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126569 10.551156 6.055237 6.847540 37 H 4.412085 8.637348 11.384223 6.627974 7.490554 38 H 6.755335 10.698766 12.728215 8.018038 9.043259 39 H 7.106300 9.653197 9.809866 5.776423 7.691028 40 H 4.913041 7.292633 7.985909 3.601591 5.789237 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895578 43 H 7.261576 2.556965 4.498578 5.743262 5.031818 44 H 3.697478 2.321898 6.404437 3.345359 2.051927 45 H 3.620764 3.891052 6.706746 2.572892 2.055823 46 H 4.226034 4.804994 5.412772 2.561887 5.209361 47 H 3.540363 4.577471 6.403789 3.900653 5.932791 48 H 4.648130 3.726064 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682913 0.000000 9 N 9.796280 12.006438 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849844 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226274 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888136 3.133924 10.287073 6.729206 16 C 4.965310 6.461592 1.301107 8.866069 6.183428 17 C 6.448891 8.093873 2.300771 7.744608 7.703621 18 C 5.726560 7.611440 1.376269 6.844332 7.031900 19 C 8.870119 11.088821 6.465763 1.159165 9.978342 20 C 6.204462 8.280983 2.455567 5.378260 7.499945 21 C 7.201138 9.237222 3.728505 4.819447 8.454396 22 C 7.945681 10.063144 4.866928 3.500989 9.153888 23 C 7.816415 10.028672 5.071022 2.586543 8.995772 24 C 6.908145 9.155887 4.228954 3.502546 8.103990 25 C 6.045057 8.246383 2.849689 4.821681 7.312704 26 C 3.639749 4.166816 4.413384 11.320062 4.272198 27 C 4.019922 4.535686 5.173060 11.537773 4.481429 28 C 4.987106 4.958795 6.515458 12.863240 5.143183 29 C 5.577322 5.074915 7.181752 13.920877 5.598569 30 C 5.306237 4.737846 6.659901 13.749200 5.426192 31 C 4.388563 4.271638 5.337407 12.510645 4.784021 32 H 2.094071 2.144407 6.871438 10.871490 1.077299 33 H 3.224688 2.146233 6.090828 12.475562 3.139757 34 H 3.477473 5.394077 1.976847 8.150307 4.720844 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335349 8.951972 3.340207 7.704440 8.568931 37 H 7.587673 9.486812 4.073720 5.620266 8.821127 38 H 8.809213 10.877744 5.824966 3.481228 9.984837 39 H 7.095777 9.354253 4.862770 3.484676 8.225662 40 H 5.515397 7.699879 2.492521 5.633741 6.776407 41 H 3.965580 4.901113 4.926608 10.764102 4.542947 42 H 6.489439 5.761340 8.250321 14.929340 6.365877 43 H 6.061419 5.212367 7.413745 14.637428 6.087079 44 H 3.281489 3.902382 3.765425 10.639975 4.106206 45 H 2.609654 4.194217 2.692461 8.935620 3.808059 46 H 5.622647 7.067052 2.926138 9.532351 6.707717 47 H 6.655164 7.842921 3.442544 10.482084 7.720818 48 H 5.889255 6.796279 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643579 4.773656 3.904013 4.684177 18 C 6.702762 4.262980 4.240909 3.657028 4.327068 19 C 10.731226 8.840066 8.887356 8.883167 9.191962 20 C 7.543066 5.242809 5.253157 4.913391 5.438832 21 C 8.522832 6.303600 6.508258 6.130711 6.727515 22 C 9.478041 7.376849 7.568546 7.321242 7.830958 23 C 9.563553 7.551232 7.590092 7.509480 7.869106 24 C 8.703846 6.694739 6.549665 6.559681 6.806525 25 C 7.658380 5.494644 5.295506 5.201497 5.506287 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006166 3.633793 2.525196 3.555857 3.570382 28 C 4.588007 4.769669 3.793192 4.696824 4.574578 29 C 4.606986 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384747 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567850 33 H 1.077284 2.825529 3.692168 4.707531 5.891264 34 H 4.685742 2.629676 1.919822 2.489250 3.020642 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922940 5.584493 5.823646 4.937168 5.689688 37 H 8.692405 6.476382 6.810642 6.305104 7.012930 38 H 10.300681 8.246697 8.533913 8.253618 8.808247 39 H 9.012284 7.143712 6.881411 7.027709 7.141088 40 H 7.121738 4.993708 4.564490 4.567914 4.731866 41 H 4.508346 3.890294 2.720842 3.782161 3.658525 42 H 5.430351 6.152466 5.413039 6.115312 6.038828 43 H 4.444122 5.043217 4.676256 5.093722 5.453812 44 H 2.644469 1.086535 2.182126 2.665137 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815325 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522334 30 C 5.827312 8.131677 7.910421 12.690189 9.049160 31 C 4.498132 6.778724 6.559768 11.432964 7.716138 32 H 7.052052 8.484756 7.715495 10.082938 8.017579 33 H 5.477827 7.192265 7.023134 11.447396 8.015579 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850897 7.107879 6.276027 9.815106 6.929824 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471760 8.679155 8.599748 13.561369 9.809290 44 H 3.046473 4.663567 4.600957 9.540952 5.745949 45 H 2.627852 3.925913 3.451816 7.858095 4.312728 46 H 2.745332 4.785574 4.143134 8.473781 5.016496 47 H 2.699557 4.527756 4.395856 9.378592 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895930 6.684620 27 C 8.710150 9.624328 9.379915 8.153310 7.059987 28 C 10.087060 11.005982 10.743993 9.499091 8.426183 29 C 10.820691 11.836538 11.702804 10.517667 9.367357 30 C 10.277185 11.386833 11.413551 10.326492 9.094326 31 C 8.920609 10.049474 10.131261 9.093682 7.833739 32 H 8.930941 9.494517 9.221128 8.336601 7.697477 33 H 8.978451 10.029721 10.220534 9.389432 8.261682 34 H 5.155883 6.033394 5.851864 4.713784 3.531431 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292151 9.094456 8.717536 7.434483 6.438751 42 H 11.895445 12.902685 12.743285 11.538732 10.407957 43 H 10.986003 12.145936 12.257745 11.220837 9.958790 44 H 6.703879 7.875569 8.210817 7.454220 6.206386 45 H 5.301602 6.350076 6.570072 5.804484 4.638574 46 H 6.367070 7.341709 7.213385 6.059421 4.839711 47 H 6.751958 7.895613 8.041546 7.077690 5.777241 48 H 7.782840 8.869975 8.853382 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741489 6.295212 6.289751 33 H 3.372156 4.275027 4.701517 4.417219 3.537034 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109767 37 H 8.321513 9.153149 10.512176 11.130687 10.464698 38 H 10.034530 10.649915 12.032393 12.830698 12.332752 39 H 8.115955 8.191281 9.489126 10.602124 10.550899 40 H 5.859817 6.114946 7.462995 8.459475 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486413 5.324584 47 H 3.996870 4.613472 5.525062 5.914067 5.448595 48 H 2.664277 3.040382 3.797227 4.216027 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363596 5.229079 0.000000 35 H 2.800939 7.010851 4.403122 3.497060 0.000000 36 H 7.760222 9.330516 8.029688 5.263585 5.198599 37 H 9.090232 9.370157 9.046042 5.700971 6.825392 38 H 10.980978 10.308027 10.831896 7.061975 8.935434 39 H 9.390455 8.351608 9.764977 4.975109 8.040536 40 H 7.078912 7.175879 7.736659 2.709731 5.586509 41 H 3.358034 5.072419 4.971992 3.152420 4.414308 42 H 3.376654 6.981781 5.190661 6.903739 5.944637 43 H 2.129093 6.970837 3.771625 6.532973 4.526656 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711528 2.388717 3.253965 46 H 4.352686 7.436750 6.379487 2.562861 3.053879 47 H 4.501121 8.583175 6.690099 3.850247 2.510662 48 H 3.199864 7.605613 5.764093 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846355 10.143826 7.368300 5.441953 42 H 10.992157 12.208842 13.901582 11.584599 9.481027 43 H 9.604295 11.088592 13.057996 11.499197 9.193507 44 H 5.524507 6.708703 8.680300 7.995916 5.790349 45 H 4.823540 5.486626 7.197569 6.331408 4.286206 46 H 5.803048 6.808359 8.363360 6.282968 3.964111 47 H 5.430706 6.943156 8.821897 7.489556 5.120596 48 H 6.718805 8.075279 9.859767 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187963 4.650316 4.327082 47 H 4.724578 6.817899 6.074932 4.769783 4.903829 48 H 3.318897 5.105522 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459191029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060785310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1100 589. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000002 0.000003411 0.000000985 2 9 0.000002094 0.000002987 0.000001334 3 9 -0.000001089 -0.000000842 -0.000000521 4 8 -0.000000551 -0.000000722 -0.000000350 5 7 0.000002916 -0.000000628 0.000000395 6 7 0.000002978 -0.000002361 0.000000078 7 7 0.000004671 -0.000001866 0.000000535 8 7 -0.000000954 0.000000634 -0.000000073 9 7 -0.000002890 -0.000005555 -0.000002222 10 6 0.000004016 -0.000002833 0.000000065 11 6 0.000004227 -0.000000448 0.000000781 12 6 0.000001982 0.000000371 0.000000581 13 6 0.000000279 0.000000653 0.000000223 14 6 -0.000000608 0.000002125 0.000000496 15 6 -0.000002354 0.000002360 0.000000152 16 6 -0.000000754 0.000002026 0.000000341 17 6 -0.000000421 0.000002217 0.000000527 18 6 -0.000000983 0.000000751 0.000000194 19 6 -0.000002945 -0.000004215 -0.000002199 20 6 -0.000001377 -0.000000542 -0.000000508 21 6 -0.000000990 -0.000000614 -0.000000385 22 6 -0.000001295 -0.000001935 -0.000000917 23 6 -0.000002102 -0.000003189 -0.000001335 24 6 -0.000002565 -0.000003111 -0.000001330 25 6 -0.000002103 -0.000001838 -0.000000984 26 6 0.000000354 0.000000908 0.000000309 27 6 -0.000000462 -0.000000100 -0.000000064 28 6 -0.000000328 0.000000122 -0.000000035 29 6 0.000000487 0.000001339 0.000000494 30 6 0.000001297 0.000002286 0.000001050 31 6 0.000001274 0.000002038 0.000000896 32 1 0.000004206 -0.000004166 -0.000000253 33 1 0.000004493 0.000000711 0.000001242 34 1 -0.000000801 -0.000000749 -0.000000399 35 1 0.000000070 0.000003142 0.000000953 36 1 -0.000000292 0.000002615 0.000000697 37 1 -0.000000402 0.000000349 0.000000012 38 1 -0.000001167 -0.000001885 -0.000000858 39 1 -0.000003186 -0.000004035 -0.000001925 40 1 -0.000002408 -0.000001778 -0.000001103 41 1 -0.000001095 -0.000001047 -0.000000562 42 1 0.000000565 0.000001460 0.000000543 43 1 0.000002038 0.000003230 0.000001411 44 1 0.000002600 0.000001508 0.000001039 45 1 0.000001881 -0.000000049 0.000000432 46 1 -0.000002989 0.000001311 -0.000000296 47 1 -0.000002954 0.000003390 0.000000322 48 1 -0.000002353 0.000002564 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005555 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000040 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00200 0.00245 0.00308 0.00345 0.00644 Eigenvalues --- 0.00869 0.01154 0.01413 0.01690 0.01792 Eigenvalues --- 0.01860 0.01876 0.01938 0.02115 0.02122 Eigenvalues --- 0.02183 0.02191 0.02224 0.02237 0.02240 Eigenvalues --- 0.02253 0.02261 0.02267 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02342 0.02510 Eigenvalues --- 0.02618 0.02713 0.03773 0.03814 0.04581 Eigenvalues --- 0.04993 0.05055 0.05408 0.05446 0.05583 Eigenvalues --- 0.05710 0.05836 0.05976 0.06531 0.06842 Eigenvalues --- 0.07744 0.08131 0.08186 0.09604 0.12861 Eigenvalues --- 0.14973 0.15574 0.15864 0.15906 0.15983 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16048 0.16087 0.16195 0.16615 0.17405 Eigenvalues --- 0.19133 0.19393 0.21132 0.22042 0.22253 Eigenvalues --- 0.22885 0.22897 0.23277 0.23862 0.24226 Eigenvalues --- 0.24572 0.24823 0.24967 0.24983 0.25069 Eigenvalues --- 0.25112 0.25652 0.25927 0.26009 0.27074 Eigenvalues --- 0.29511 0.30296 0.30743 0.31305 0.32662 Eigenvalues --- 0.33533 0.34230 0.34661 0.34962 0.35038 Eigenvalues --- 0.35081 0.35163 0.35348 0.35862 0.35946 Eigenvalues --- 0.35952 0.36005 0.36030 0.36056 0.36184 Eigenvalues --- 0.36462 0.36475 0.36624 0.36948 0.38621 Eigenvalues --- 0.39309 0.40677 0.41357 0.42514 0.42922 Eigenvalues --- 0.43308 0.43959 0.46134 0.46267 0.46943 Eigenvalues --- 0.47129 0.47329 0.47665 0.48218 0.48285 Eigenvalues --- 0.48860 0.49675 0.50271 0.51977 0.52736 Eigenvalues --- 0.53509 0.53751 0.54889 0.55953 0.60585 Eigenvalues --- 0.63808 0.67784 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.77088457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00402498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 0.00000 0.00000 0.00000 0.00000 1.22532 D6 -0.87093 -0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95283 -0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07648 0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D11 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-0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.340614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099861 6.702097 2 9 0 -1.709380 11.024735 3.033166 3 9 0 2.316059 9.186775 -0.079992 4 8 0 1.179737 8.318088 4.482429 5 7 0 1.080710 11.283628 4.984209 6 7 0 2.361037 11.070255 5.349764 7 7 0 2.169859 13.016214 4.216798 8 7 0 -0.477955 7.325376 6.511306 9 7 0 3.571149 4.011283 12.033591 10 6 0 2.970065 12.136251 4.868218 11 6 0 0.988190 12.440468 4.307618 12 6 0 0.046255 10.312497 5.238147 13 6 0 0.063990 9.133631 4.235433 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255316 7.085041 3.484855 16 6 0 -1.424478 7.891942 5.821396 17 6 0 -2.169781 7.374167 8.069795 18 6 0 -0.875844 7.028304 7.794875 19 6 0 2.817525 4.523213 11.316904 20 6 0 0.070064 6.386976 8.713326 21 6 0 -0.202968 6.285372 10.081254 22 6 0 0.691534 5.673583 10.937462 23 6 0 1.888500 5.153215 10.435191 24 6 0 2.174747 5.253182 9.071232 25 6 0 1.270540 5.864678 8.222985 26 6 0 0.188451 9.632096 2.808212 27 6 0 1.219090 9.180645 1.990405 28 6 0 1.312087 9.638365 0.689194 29 6 0 0.412581 10.539310 0.150872 30 6 0 -0.617439 11.000282 0.958838 31 6 0 -0.707427 10.540671 2.257231 32 1 0 4.028795 12.286929 4.998450 33 1 0 0.053862 12.812383 3.921285 34 1 0 1.008405 7.866725 5.325730 35 1 0 -2.084547 8.968634 4.122039 36 1 0 -2.727050 7.230058 8.978990 37 1 0 -1.115723 6.699192 10.485768 38 1 0 0.474560 5.601394 11.993170 39 1 0 3.099643 4.850633 8.684541 40 1 0 1.485448 5.937113 7.167375 41 1 0 1.940667 8.479218 2.377259 42 1 0 0.521428 10.872221 -0.870353 43 1 0 -1.345860 11.710548 0.596862 44 1 0 -0.908403 10.830195 5.203832 45 1 0 0.195516 9.918154 6.240521 46 1 0 -0.401509 6.452385 3.719479 47 1 0 -2.168079 6.508986 3.625469 48 1 0 -1.191302 7.382884 2.439841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379993 3.414410 5.618630 3.009322 0.000000 6 N 6.192315 4.683694 5.747327 3.118039 1.348478 7 N 7.487617 4.518347 5.757462 4.808668 2.185639 8 N 2.551289 5.224856 7.397062 2.801742 4.519869 9 N 9.329231 12.572992 13.232530 9.015956 10.429912 10 C 7.357247 5.147823 5.797578 4.234676 2.076074 11 C 6.301025 3.302333 5.621465 4.130529 1.343359 12 C 3.965764 2.907142 5.890828 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436823 3.823411 15 C 3.753656 3.991414 5.466272 2.906034 5.033210 16 C 1.732055 4.203544 7.105955 2.959116 4.298881 17 C 1.712432 6.237487 9.477729 4.997945 5.947304 18 C 2.538716 6.272170 8.767027 4.106245 5.462209 19 C 8.172784 11.462240 12.324346 7.987081 9.424582 20 C 3.975968 7.545822 9.497673 4.781323 6.237380 21 C 4.689599 8.625913 10.863450 6.114789 7.253293 22 C 6.060855 9.842617 11.677581 6.992796 8.189340 23 C 6.749917 10.109869 11.270380 6.778948 8.243039 24 C 6.283562 9.211705 9.961829 5.607210 7.366611 25 C 4.971299 7.901919 9.003825 4.474284 6.315910 26 C 5.201630 2.364701 3.614795 2.347822 2.873786 27 C 6.351863 3.614409 2.343058 2.637373 3.661222 28 C 7.501670 4.067615 1.342959 4.018617 4.605168 29 C 7.736382 3.611921 2.346460 4.927956 4.935742 30 C 6.827424 2.344306 3.601858 4.779091 4.378083 31 C 5.525187 1.356578 4.054270 3.667802 3.344522 32 H 8.274108 6.195331 6.191525 4.912750 3.114164 33 H 6.218848 2.663356 5.854296 4.667030 2.126339 34 H 4.151497 4.755547 5.716145 0.971719 3.434689 35 H 2.842294 2.356681 6.088511 3.347930 4.015145 36 H 2.443600 7.126573 10.551154 6.055233 6.847535 37 H 4.412087 8.637362 11.384221 6.627974 7.490562 38 H 6.755336 10.698779 12.728209 8.018037 9.043270 39 H 7.106300 9.653200 9.809851 5.776420 7.691032 40 H 4.913040 7.292633 7.985896 3.601587 5.789235 41 H 6.503328 4.498079 2.584499 2.244264 3.924338 42 H 8.760331 4.498581 2.585749 5.967349 5.895587 43 H 7.261577 2.556964 4.498578 5.743262 5.031831 44 H 3.697481 2.321895 6.404433 3.345359 2.051927 45 H 3.620750 3.891051 6.706750 2.572895 2.055823 46 H 4.226038 4.804991 5.412767 2.561889 5.209359 47 H 3.540368 4.577469 6.403787 3.900654 5.932791 48 H 4.648134 3.726060 4.680295 3.266282 5.181858 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682913 0.000000 9 N 9.796275 12.006442 7.607502 0.000000 10 C 1.318768 1.356102 6.142728 10.849838 0.000000 11 C 2.201876 1.317602 5.759339 11.722350 2.081982 12 C 2.438211 3.586493 3.289167 9.915051 3.465775 13 C 3.204477 4.416954 2.956872 9.967441 4.226277 14 C 4.645914 5.819164 2.464151 10.010019 5.716714 15 C 5.695421 6.888132 3.133920 10.287061 6.729209 16 C 4.965303 6.461591 1.301107 8.866069 6.183423 17 C 6.448872 8.093872 2.300771 7.744608 7.703607 18 C 5.726546 7.611439 1.376269 6.844332 7.031889 19 C 8.870113 11.088825 6.465762 1.159165 9.978335 20 C 6.204451 8.280984 2.455567 5.378260 7.499935 21 C 7.201127 9.237228 3.728506 4.819446 8.454388 22 C 7.945671 10.063151 4.866928 3.500989 9.153880 23 C 7.816407 10.028675 5.071022 2.586542 8.995764 24 C 6.908138 9.155885 4.228952 3.502545 8.103981 25 C 6.045049 8.246379 2.849687 4.821680 7.312693 26 C 3.639769 4.166815 4.413384 11.320062 4.272212 27 C 4.019946 4.535678 5.173058 11.537767 4.481443 28 C 4.987135 4.958792 6.515455 12.863232 5.143206 29 C 5.577352 5.074921 7.181751 13.920873 5.598598 30 C 5.306265 4.737860 6.659902 13.749202 5.426220 31 C 4.388586 4.271649 5.337408 12.510649 4.784044 32 H 2.094071 2.144407 6.871429 10.871474 1.077299 33 H 3.224688 2.146233 6.090836 12.475584 3.139757 34 H 3.477470 5.394066 1.976845 8.150306 4.720835 35 H 5.068267 5.872976 3.315121 10.915809 6.011629 36 H 7.335327 8.951971 3.340207 7.704441 8.568915 37 H 7.587661 9.486823 4.073721 5.620265 8.821119 38 H 8.809204 10.877755 5.824966 3.481228 9.984831 39 H 7.095772 9.354247 4.862768 3.484675 8.225652 40 H 5.515389 7.699870 2.492519 5.633740 6.776395 41 H 3.965599 4.901098 4.926604 10.764092 4.542954 42 H 6.489471 5.761348 8.250319 14.929335 6.365909 43 H 6.061447 5.212387 7.413747 14.637433 6.087111 44 H 3.281487 3.902385 3.765439 10.639998 4.106206 45 H 2.609648 4.194217 2.692468 8.935641 3.808056 46 H 5.622652 7.067044 2.926133 9.532337 6.707716 47 H 6.655168 7.842920 3.442537 10.482069 7.720820 48 H 5.889267 6.796277 4.133884 11.228921 6.768197 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864371 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891768 2.504518 1.499468 2.477727 17 C 7.056498 4.643579 4.773655 3.904013 4.684177 18 C 6.702768 4.262986 4.240910 3.657028 4.327065 19 C 10.731238 8.840081 8.887358 8.883165 9.191952 20 C 7.543075 5.242819 5.253159 4.913390 5.438826 21 C 8.522848 6.303613 6.508262 6.130712 6.727510 22 C 9.478058 7.376863 7.568550 7.321243 7.830951 23 C 9.563564 7.551246 7.590095 7.509479 7.869097 24 C 8.703851 6.694751 6.549667 6.559678 6.806515 25 C 7.658383 5.494654 5.295506 5.201494 5.506278 26 C 3.282492 2.527399 1.516877 2.515965 3.004962 27 C 4.006150 3.633794 2.525196 3.555856 3.570380 28 C 4.587992 4.769670 3.793192 4.696824 4.574575 29 C 4.606979 5.105488 4.333715 5.071825 5.082253 30 C 3.983278 4.384749 3.832076 4.405577 4.702846 31 C 3.269316 3.083173 2.547180 3.132701 3.707913 32 H 3.121875 4.451569 5.123003 6.638072 7.567855 33 H 1.077284 2.825529 3.692155 4.707528 5.891253 34 H 4.685732 2.629678 1.919823 2.489250 3.020642 35 H 4.640019 2.755355 2.157844 1.089807 2.154425 36 H 7.922947 5.584493 5.823644 4.937168 5.689688 37 H 8.692424 6.476395 6.810647 6.305107 7.012927 38 H 10.300701 8.246713 8.533918 8.253619 8.808240 39 H 9.012285 7.143723 6.881412 7.027705 7.141077 40 H 7.121734 4.993714 4.564488 4.567910 4.731857 41 H 4.508325 3.890294 2.720842 3.782160 3.658524 42 H 5.430345 6.152467 5.413039 6.115311 6.038824 43 H 4.444129 5.043219 4.676256 5.093721 5.453807 44 H 2.644473 1.086535 2.182126 2.665141 4.135385 45 H 3.275136 1.087446 2.157117 2.843993 4.210123 46 H 6.175298 4.172206 2.769833 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815318 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713761 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393476 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447255 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397988 26 C 3.835225 6.192234 5.725318 10.266964 6.739079 27 C 4.829669 7.190744 6.535533 10.546575 7.370380 28 C 6.072749 8.468959 7.879731 11.890304 8.746476 29 C 6.522131 8.910447 8.509876 12.909587 9.522332 30 C 5.827312 8.131678 7.910423 12.690191 9.049162 31 C 4.498133 6.778726 6.559770 11.432968 7.716141 32 H 7.052045 8.484735 7.715478 10.082922 8.017561 33 H 5.477833 7.192282 7.023149 11.447417 8.015596 34 H 2.482991 4.227692 3.217145 7.095502 3.813915 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720948 2.721537 4.571226 2.155254 38 H 6.851551 5.052538 4.635228 2.666325 3.396783 39 H 6.157503 5.874775 4.619335 2.667607 3.396988 40 H 3.755088 4.029912 2.675846 4.581717 2.143747 41 H 4.850895 7.107876 6.276022 9.815096 6.929818 42 H 7.579454 9.970218 9.581975 13.932379 10.590942 43 H 6.471761 8.679158 8.599751 13.561374 9.809294 44 H 3.046481 4.663577 4.600971 9.540975 5.745967 45 H 2.627847 3.925907 3.451820 7.858115 4.312739 46 H 2.745332 4.785574 4.143130 8.473768 5.016489 47 H 2.699557 4.527756 4.395851 9.378577 5.559717 48 H 3.427598 5.714357 5.376023 10.151386 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006739 7.895928 6.684618 27 C 8.710149 9.624325 9.379910 8.153304 7.059981 28 C 10.087058 11.005980 10.743987 9.499083 8.426176 29 C 10.820692 11.836539 11.702802 10.517662 9.367352 30 C 10.277190 11.386838 11.413553 10.326491 9.094324 31 C 8.920615 10.049480 10.131265 9.093683 7.833739 32 H 8.930923 9.494500 9.221110 8.336584 7.697460 33 H 8.978477 10.029748 10.220554 9.389443 8.261690 34 H 5.155881 6.033392 5.851862 4.713783 3.531429 35 H 6.800917 8.063125 8.378449 7.512701 6.140758 36 H 2.911770 4.236147 5.266602 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079697 41 H 8.292145 9.094449 8.717527 7.434473 6.438742 42 H 11.895446 12.902685 12.743282 11.538725 10.407951 43 H 10.986011 12.145943 12.257749 11.220838 9.958790 44 H 6.703902 7.875593 8.210839 7.454238 6.206402 45 H 5.301615 6.350093 6.570090 5.804502 4.638588 46 H 6.367063 7.341700 7.213374 6.059409 4.839701 47 H 6.751949 7.895602 8.041533 7.077677 5.777229 48 H 7.782835 8.869969 8.853373 7.735713 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156891 5.156722 5.741522 6.295251 6.289787 33 H 3.372132 4.274994 4.701482 4.417188 3.537011 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707922 3.937362 4.875457 4.947003 4.035572 36 H 7.235222 8.259366 9.530755 9.937007 9.109769 37 H 8.321518 9.153150 10.512177 11.130692 10.464706 38 H 10.034534 10.649914 12.032392 12.830701 12.332759 39 H 8.115952 8.191272 9.489115 10.602116 10.550895 40 H 5.859812 6.114937 7.462985 8.459467 8.282738 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894395 4.192058 5.170395 5.230871 4.258352 45 H 3.444216 4.433408 5.669413 6.125094 5.452346 46 H 3.359914 3.613784 4.719058 5.486407 5.324579 47 H 3.996869 4.613471 5.525060 5.914064 5.448592 48 H 2.664277 3.040382 3.797225 4.216023 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744170 0.000000 33 H 2.917073 4.151684 0.000000 34 H 4.416984 5.363587 5.229068 0.000000 35 H 2.800940 7.010858 4.403125 3.497060 0.000000 36 H 7.760224 9.330492 8.029708 5.263581 5.198599 37 H 9.090241 9.370140 9.046075 5.700969 6.825396 38 H 10.980986 10.308009 10.831929 7.061974 8.935437 39 H 9.390454 8.351592 9.764981 4.975108 8.040534 40 H 7.078909 7.175863 7.736658 2.709728 5.586506 41 H 3.358034 5.072434 4.971958 3.152418 4.414309 42 H 3.376654 6.981824 5.190630 6.903738 5.944638 43 H 2.129093 6.970876 3.771612 6.532973 4.526657 44 H 2.967603 5.151716 2.549500 3.531454 2.453365 45 H 4.131517 4.674169 3.711534 2.388722 3.253958 46 H 4.352682 7.436750 6.379472 2.562860 3.053879 47 H 4.501118 8.583178 6.690093 3.850246 2.510663 48 H 3.199860 7.605626 5.764076 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689151 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181127 8.846352 10.143820 7.368288 5.441942 42 H 10.992158 12.208846 13.901584 11.584590 9.481018 43 H 9.604299 11.088603 13.058006 11.499195 9.193503 44 H 5.524517 6.708727 8.680326 7.995932 5.790360 45 H 4.823533 5.486637 7.197586 6.331426 4.286218 46 H 5.803049 6.808354 8.363351 6.282954 3.964101 47 H 5.430707 6.943150 8.821886 7.489542 5.120585 48 H 6.718805 8.075276 9.859761 7.988791 5.621816 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651215 6.240345 4.710686 0.000000 45 H 4.476704 7.181991 6.118775 1.767818 0.000000 46 H 3.375706 6.438426 6.187957 4.650319 4.327083 47 H 4.724578 6.817895 6.074928 4.769786 4.903826 48 H 3.318899 5.105517 4.706287 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2456920850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058515165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000017 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000144 0.000003449 0.000001021 2 9 0.000002004 0.000003084 0.000001420 3 9 -0.000001183 -0.000000801 -0.000000470 4 8 -0.000000626 -0.000000679 -0.000000318 5 7 0.000003218 -0.000000960 0.000000608 6 7 0.000002851 -0.000002234 -0.000000172 7 7 0.000004951 -0.000001683 0.000000658 8 7 -0.000001145 0.000000739 -0.000000040 9 7 -0.000003147 -0.000005364 -0.000002452 10 6 0.000003902 -0.000003019 0.000000043 11 6 0.000004107 -0.000000439 0.000000814 12 6 0.000001980 0.000000349 0.000000551 13 6 0.000000386 0.000000590 0.000000315 14 6 -0.000000594 0.000002123 0.000000526 15 6 -0.000002316 0.000002407 0.000000200 16 6 -0.000000380 0.000001725 0.000000624 17 6 -0.000000553 0.000002175 0.000000589 18 6 -0.000000868 0.000000877 -0.000000319 19 6 -0.000002223 -0.000004725 -0.000001515 20 6 -0.000001326 -0.000000575 -0.000000417 21 6 -0.000001055 -0.000000617 -0.000000378 22 6 -0.000001556 -0.000001790 -0.000000882 23 6 -0.000002313 -0.000003037 -0.000001510 24 6 -0.000002572 -0.000003054 -0.000001643 25 6 -0.000002115 -0.000001804 -0.000001109 26 6 0.000000423 0.000000812 0.000000426 27 6 -0.000000301 -0.000000140 -0.000000276 28 6 -0.000000395 0.000000146 0.000000008 29 6 0.000000625 0.000001275 0.000000486 30 6 0.000001412 0.000002306 0.000000821 31 6 0.000001146 0.000002095 0.000000902 32 1 0.000004188 -0.000004129 -0.000000290 33 1 0.000004322 0.000000764 0.000001201 34 1 -0.000000824 -0.000000734 -0.000000420 35 1 0.000000021 0.000003205 0.000000916 36 1 -0.000000309 0.000002630 0.000000727 37 1 -0.000000404 0.000000353 0.000000015 38 1 -0.000001149 -0.000001901 -0.000000775 39 1 -0.000003115 -0.000004071 -0.000001916 40 1 -0.000002423 -0.000001783 -0.000001042 41 1 -0.000001134 -0.000001020 -0.000000567 42 1 0.000000545 0.000001458 0.000000594 43 1 0.000002011 0.000003247 0.000001435 44 1 0.000002504 0.000001526 0.000001005 45 1 0.000001908 -0.000000036 0.000000392 46 1 -0.000003003 0.000001324 -0.000000294 47 1 -0.000002973 0.000003366 0.000000318 48 1 -0.000002355 0.000002572 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005364 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000058 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= -2.55D-11 DEPred=-5.34D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00186 0.00212 0.00281 0.00347 0.00647 Eigenvalues --- 0.00868 0.01156 0.01414 0.01692 0.01795 Eigenvalues --- 0.01859 0.01889 0.01937 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02253 0.02262 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02349 0.02522 Eigenvalues --- 0.02664 0.02708 0.03771 0.03816 0.04584 Eigenvalues --- 0.05004 0.05066 0.05405 0.05455 0.05589 Eigenvalues --- 0.05710 0.05950 0.06041 0.06532 0.06909 Eigenvalues --- 0.07745 0.08112 0.08176 0.09631 0.12882 Eigenvalues --- 0.15086 0.15568 0.15872 0.15908 0.15981 Eigenvalues --- 0.15999 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16047 0.16071 0.16197 0.16613 0.17409 Eigenvalues --- 0.19183 0.19391 0.21163 0.22044 0.22239 Eigenvalues --- 0.22887 0.22921 0.23307 0.23865 0.24191 Eigenvalues --- 0.24548 0.24794 0.24967 0.24988 0.25091 Eigenvalues --- 0.25106 0.25674 0.25954 0.25978 0.27083 Eigenvalues --- 0.29527 0.30326 0.30750 0.31478 0.32659 Eigenvalues --- 0.33532 0.34258 0.34673 0.34963 0.35047 Eigenvalues --- 0.35083 0.35165 0.35348 0.35862 0.35951 Eigenvalues --- 0.35978 0.36007 0.36029 0.36058 0.36190 Eigenvalues --- 0.36453 0.36476 0.36626 0.36925 0.38603 Eigenvalues --- 0.39313 0.40691 0.41582 0.42589 0.42917 Eigenvalues --- 0.43294 0.44011 0.46116 0.46238 0.47065 Eigenvalues --- 0.47206 0.47373 0.47768 0.48231 0.48306 Eigenvalues --- 0.48873 0.49822 0.50244 0.51962 0.52748 Eigenvalues --- 0.53507 0.53759 0.54945 0.55956 0.60597 Eigenvalues --- 0.64016 0.67794 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.81700022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86457210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -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 0.000157 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.673696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099823 6.702080 2 9 0 -1.709360 11.024753 3.033191 3 9 0 2.316041 9.186778 -0.080007 4 8 0 1.179732 8.318056 4.482412 5 7 0 1.080729 11.283606 4.984205 6 7 0 2.361068 11.070216 5.349706 7 7 0 2.169859 13.016211 4.216810 8 7 0 -0.477957 7.325374 6.511304 9 7 0 3.571158 4.011342 12.033622 10 6 0 2.970084 12.136223 4.868171 11 6 0 0.988189 12.440468 4.307655 12 6 0 0.046277 10.312473 5.238152 13 6 0 0.063994 9.133615 4.235428 14 6 0 -1.255443 8.315255 4.392885 15 6 0 -1.255337 7.085046 3.484842 16 6 0 -1.424482 7.891931 5.821390 17 6 0 -2.169797 7.374133 8.069780 18 6 0 -0.875852 7.028290 7.794869 19 6 0 2.817530 4.523259 11.316928 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202990 6.285352 10.081250 22 6 0 0.691515 5.673578 10.937465 23 6 0 1.888502 5.153244 10.435206 24 6 0 2.174765 5.253230 9.071253 25 6 0 1.270555 5.864711 8.222998 26 6 0 0.188453 9.632092 2.808212 27 6 0 1.219082 9.180638 1.990395 28 6 0 1.312078 9.638371 0.689189 29 6 0 0.412581 10.539333 0.150881 30 6 0 -0.617430 11.000308 0.958856 31 6 0 -0.707417 10.540684 2.257246 32 1 0 4.028820 12.286891 4.998368 33 1 0 0.053850 12.812400 3.921368 34 1 0 1.008404 7.866698 5.325715 35 1 0 -2.084545 8.968642 4.122043 36 1 0 -2.727070 7.230015 8.978971 37 1 0 -1.115761 6.699145 10.485755 38 1 0 0.474529 5.601375 11.993169 39 1 0 3.099677 4.850708 8.684571 40 1 0 1.485476 5.937161 7.167391 41 1 0 1.940653 8.479198 2.377237 42 1 0 0.521427 10.872254 -0.870341 43 1 0 -1.345844 11.710586 0.596892 44 1 0 -0.908380 10.830174 5.203854 45 1 0 0.195552 9.918123 6.240521 46 1 0 -0.401536 6.452379 3.719457 47 1 0 -2.168106 6.508998 3.625456 48 1 0 -1.191325 7.382896 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380022 3.414390 5.618623 3.009332 0.000000 6 N 6.192362 4.683662 5.747273 3.118034 1.348478 7 N 7.487640 4.518318 5.757478 4.808696 2.185640 8 N 2.551289 5.224847 7.397069 2.801741 4.519860 9 N 9.329232 12.572969 13.232553 9.015957 10.429877 10 C 7.357286 5.147787 5.797539 4.234686 2.076074 11 C 6.301040 3.302315 5.621500 4.130558 1.343359 12 C 3.965791 2.907138 5.890826 2.415277 1.441416 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065320 5.789802 2.436821 3.823410 15 C 3.753638 3.991418 5.466276 2.906032 5.033210 16 C 1.732056 4.203544 7.105958 2.959118 4.298886 17 C 1.712432 6.237488 9.477734 4.997954 5.947325 18 C 2.538715 6.272162 8.767036 4.106250 5.462211 19 C 8.172784 11.462219 12.324367 7.987083 9.424550 20 C 3.975968 7.545809 9.497686 4.781327 6.237370 21 C 4.689597 8.625903 10.863467 6.114801 7.253299 22 C 6.060854 9.842602 11.677601 6.992806 8.189335 23 C 6.749917 10.109849 11.270399 6.778949 8.243012 24 C 6.283563 9.211682 9.961843 5.607202 7.366567 25 C 4.971301 7.901899 9.003835 4.474275 6.315871 26 C 5.201637 2.364701 3.614795 2.347822 2.873778 27 C 6.351867 3.614410 2.343058 2.637374 3.661217 28 C 7.501673 4.067615 1.342959 4.018617 4.605158 29 C 7.736385 3.611922 2.346460 4.927956 4.935726 30 C 6.827429 2.344307 3.601858 4.779091 4.378063 31 C 5.525193 1.356578 4.054270 3.667802 3.344504 32 H 8.274154 6.195290 6.191462 4.912755 3.114164 33 H 6.218845 2.663353 5.854370 4.667066 2.126339 34 H 4.151508 4.755545 5.716149 0.971719 3.434693 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443600 7.126574 10.551159 6.055244 6.847561 37 H 4.412083 8.637357 11.384239 6.627993 7.490588 38 H 6.755334 10.698766 12.728231 8.018051 9.043274 39 H 7.106302 9.653174 9.809863 5.776404 7.690971 40 H 4.913044 7.292612 7.985902 3.601564 5.789179 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895570 43 H 7.261582 2.556965 4.498578 5.743262 5.031808 44 H 3.697497 2.321898 6.404438 3.345359 2.051926 45 H 3.620794 3.891052 6.706744 2.572891 2.055824 46 H 4.226022 4.804994 5.412771 2.561886 5.209362 47 H 3.540340 4.577473 6.403791 3.900652 5.932791 48 H 4.648117 3.726064 4.680298 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682908 0.000000 9 N 9.796261 12.006409 7.607505 0.000000 10 C 1.318768 1.356101 6.142731 10.849823 0.000000 11 C 2.201876 1.317602 5.759327 11.722306 2.081982 12 C 2.438211 3.586494 3.289149 9.915011 3.465775 13 C 3.204463 4.416963 2.956866 9.967432 4.226272 14 C 4.645908 5.819165 2.464152 10.010025 5.716710 15 C 5.695409 6.888139 3.133935 10.287096 6.729203 16 C 4.965317 6.461595 1.301107 8.866071 6.183434 17 C 6.448919 8.093889 2.300771 7.744608 7.703647 18 C 5.726572 7.611442 1.376269 6.844333 7.031910 19 C 8.870104 11.088796 6.465764 1.159165 9.978325 20 C 6.204466 8.280977 2.455568 5.378261 7.499948 21 C 7.201167 9.237236 3.728507 4.819447 8.454424 22 C 7.945701 10.063150 4.866929 3.500989 9.153906 23 C 7.816404 10.028652 5.071024 2.586543 8.995760 24 C 6.908107 9.155846 4.228954 3.502546 8.103951 25 C 6.045022 8.246347 2.849688 4.821681 7.312669 26 C 3.639732 4.166819 4.413382 11.320058 4.272187 27 C 4.019902 4.535694 5.173061 11.537776 4.481416 28 C 4.987081 4.958800 6.515459 12.863244 5.143164 29 C 5.577296 5.074912 7.181753 13.920877 5.598545 30 C 5.306214 4.737838 6.659900 13.749194 5.426168 31 C 4.388544 4.271632 5.337404 12.510637 4.784003 32 H 2.094071 2.144406 6.871438 10.871474 1.077299 33 H 3.224688 2.146234 6.090817 12.475526 3.139757 34 H 3.477470 5.394083 1.976846 8.150306 4.720845 35 H 5.068258 5.872967 3.315120 10.915808 6.011618 36 H 7.335383 8.951992 3.340207 7.704441 8.568962 37 H 7.587726 9.486849 4.073722 5.620265 8.821179 38 H 8.809248 10.877762 5.824968 3.481228 9.984871 39 H 7.095713 9.354192 4.862769 3.484676 8.225597 40 H 5.515333 7.699823 2.492520 5.633741 6.776345 41 H 3.965563 4.901127 4.926611 10.764109 4.542941 42 H 6.489412 5.761335 8.250322 14.929341 6.365852 43 H 6.061396 5.212353 7.413743 14.637420 6.087054 44 H 3.281491 3.902380 3.765410 10.639946 4.106206 45 H 2.609660 4.194216 2.692449 8.935591 3.808063 46 H 5.622642 7.067059 2.926153 9.532381 6.707716 47 H 6.655160 7.842924 3.442556 10.482113 7.720816 48 H 5.889245 6.796282 4.133897 11.228956 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864382 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891769 2.504519 1.499468 2.477727 17 C 7.056501 4.643592 4.773662 3.904012 4.684172 18 C 6.702759 4.262978 4.240910 3.657029 4.327073 19 C 10.731198 8.840044 8.887350 8.883170 9.191984 20 C 7.543055 5.242799 5.253155 4.913393 5.438843 21 C 8.522837 6.303605 6.508265 6.130714 6.727521 22 C 9.478038 7.376846 7.568550 7.321245 7.830968 23 C 9.563529 7.551213 7.590087 7.509483 7.869126 24 C 8.703805 6.694704 6.549652 6.559683 6.806551 25 C 7.658343 5.494611 5.295491 5.201499 5.506311 26 C 3.282512 2.527398 1.516877 2.515965 3.004963 27 C 4.006183 3.633793 2.525196 3.555857 3.570382 28 C 4.588022 4.769668 3.793192 4.696825 4.574579 29 C 4.606996 5.105485 4.333715 5.071827 5.082258 30 C 3.983281 4.384746 3.832076 4.405579 4.702851 31 C 3.269318 3.083170 2.547180 3.132702 3.707917 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825529 3.692180 4.707536 5.891275 34 H 4.685747 2.629671 1.919821 2.489252 3.020648 35 H 4.640013 2.755355 2.157844 1.089808 2.154425 36 H 7.922952 5.584508 5.823653 4.937167 5.689681 37 H 8.692429 6.476404 6.810657 6.305108 7.012929 38 H 10.300688 8.246703 8.533921 8.253621 8.808254 39 H 9.012227 7.143665 6.881391 7.027711 7.141120 40 H 7.121685 4.993658 4.564465 4.567916 4.731899 41 H 4.508365 3.890295 2.720843 3.782161 3.658525 42 H 5.430360 6.152464 5.413039 6.115313 6.038829 43 H 4.444120 5.043215 4.676256 5.093723 5.453813 44 H 2.644465 1.086536 2.182126 2.665135 4.135380 45 H 3.275129 1.087446 2.157117 2.843999 4.210127 46 H 6.175316 4.172206 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835227 6.192239 5.725319 10.266961 6.739078 27 C 4.829671 7.190750 6.535538 10.546584 7.370387 28 C 6.072751 8.468964 7.879736 11.890315 8.746483 29 C 6.522133 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131680 7.910422 12.690184 9.049159 31 C 4.498133 6.778728 6.559768 11.432957 7.716135 32 H 7.052059 8.484787 7.715510 10.082927 8.017587 33 H 5.477825 7.192265 7.023125 11.447363 8.015561 34 H 2.482995 4.227703 3.217152 7.095503 3.813919 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720943 2.721536 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755091 4.029915 2.675848 4.581718 2.143747 41 H 4.850898 7.107884 6.276031 9.815113 6.929830 42 H 7.579456 9.970221 9.581978 13.932386 10.590946 43 H 6.471762 8.679158 8.599748 13.561362 9.809288 44 H 3.046471 4.663574 4.600949 9.540925 5.745933 45 H 2.627858 3.925933 3.451816 7.858068 4.312715 46 H 2.745333 4.785571 4.143143 8.473810 5.016513 47 H 2.699557 4.527745 4.395860 9.378618 5.559738 48 H 3.427598 5.714352 5.376031 10.151419 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055809 9.006736 7.895920 6.684610 27 C 8.710161 9.624337 9.379918 8.153307 7.059982 28 C 10.087070 11.005992 10.743997 9.499089 8.426180 29 C 10.820698 11.836545 11.702805 10.517662 9.367352 30 C 10.277190 11.386836 11.413547 10.326482 9.094316 31 C 8.920613 10.049475 10.131256 9.093670 7.833728 32 H 8.930978 9.494545 9.221122 8.336564 7.697445 33 H 8.978445 10.029708 10.220504 9.389390 8.261645 34 H 5.155894 6.033402 5.851863 4.713774 3.531419 35 H 6.800914 8.063122 8.378448 7.512701 6.140758 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094469 8.717543 7.434482 6.438749 42 H 11.895453 12.902692 12.743287 11.538728 10.407953 43 H 10.986006 12.145936 12.257739 11.220826 9.958780 44 H 6.703877 7.875560 8.210793 7.454184 6.206352 45 H 5.301609 6.350073 6.570048 5.804442 4.638533 46 H 6.367081 7.341726 7.213412 6.059455 4.839744 47 H 6.751960 7.895622 8.041569 7.077724 5.777273 48 H 7.782846 8.869986 8.853401 7.735748 6.466124 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156679 5.741461 6.295179 6.289721 33 H 3.372179 4.275058 4.701551 4.417250 3.537057 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235227 8.259373 9.530760 9.937010 9.109771 37 H 8.321527 9.153165 10.512191 11.130701 10.464709 38 H 10.034538 10.649928 12.032406 12.830708 12.332758 39 H 8.115939 8.191271 9.489118 10.602114 10.550883 40 H 5.859798 6.114933 7.462984 8.459463 8.282728 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359915 3.613787 4.719062 5.486412 5.324583 47 H 3.996870 4.613472 5.525063 5.914069 5.448597 48 H 2.664278 3.040383 3.797228 4.216029 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744121 0.000000 33 H 2.917109 4.151684 0.000000 34 H 4.416984 5.363597 5.229085 0.000000 35 H 2.800941 7.010845 4.403122 3.497061 0.000000 36 H 7.760227 9.330554 8.029688 5.263592 5.198597 37 H 9.090244 9.370220 9.046052 5.700988 6.825392 38 H 10.980983 10.308072 10.831890 7.061987 8.935433 39 H 9.390437 8.351540 9.764923 4.975092 8.040535 40 H 7.078894 7.175816 7.736611 2.709702 5.586508 41 H 3.358035 5.072405 4.972022 3.152422 4.414309 42 H 3.376654 6.981745 5.190691 6.903740 5.944639 43 H 2.129093 6.970806 3.771641 6.532973 4.526658 44 H 2.967607 5.151717 2.549486 3.531444 2.453361 45 H 4.131515 4.674179 3.711522 2.388711 3.253967 46 H 4.352685 7.436746 6.379500 2.562868 3.053879 47 H 4.501122 8.583171 6.690107 3.850253 2.510663 48 H 3.199864 7.605603 5.764107 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300694 4.942762 4.289723 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846373 10.143842 7.368293 5.441941 42 H 10.992160 12.208855 13.901592 11.584591 9.481017 43 H 9.604299 11.088602 13.058000 11.499180 9.193492 44 H 5.524517 6.708717 8.680298 7.995869 5.790303 45 H 4.823562 5.486654 7.197576 6.331352 4.286146 46 H 5.803043 6.808362 8.363373 6.283009 3.964154 47 H 5.430693 6.943146 8.821900 7.489600 5.120642 48 H 6.718798 8.075278 9.859775 7.988834 5.621855 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375707 6.438432 6.187962 4.650314 4.327084 47 H 4.724578 6.817901 6.074935 4.769781 4.903833 48 H 3.318898 5.105524 4.706294 4.427597 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459878726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2061473034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000027 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3258. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2372 1184. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000126 0.000003497 0.000001030 2 9 0.000002053 0.000002931 0.000001354 3 9 -0.000001178 -0.000000821 -0.000000452 4 8 -0.000000399 -0.000000787 -0.000000338 5 7 0.000002777 -0.000000688 0.000000702 6 7 0.000003028 -0.000002445 -0.000000136 7 7 0.000004734 -0.000001909 0.000000563 8 7 -0.000000989 0.000000603 0.000000005 9 7 -0.000002890 -0.000005586 -0.000002218 10 6 0.000003945 -0.000002647 0.000000153 11 6 0.000004176 -0.000000592 0.000000505 12 6 0.000002062 0.000000597 0.000000643 13 6 0.000000077 0.000000697 0.000000352 14 6 -0.000000544 0.000002198 0.000000367 15 6 -0.000002423 0.000002278 0.000000114 16 6 -0.000000716 0.000002021 0.000000409 17 6 -0.000000334 0.000002209 0.000000571 18 6 -0.000000905 0.000000783 0.000000096 19 6 -0.000002770 -0.000004291 -0.000002048 20 6 -0.000001444 -0.000000538 -0.000000504 21 6 -0.000001004 -0.000000561 -0.000000405 22 6 -0.000001557 -0.000001827 -0.000000802 23 6 -0.000002132 -0.000003176 -0.000001376 24 6 -0.000002562 -0.000003056 -0.000001638 25 6 -0.000002108 -0.000001855 -0.000001007 26 6 0.000000411 0.000000857 0.000000330 27 6 -0.000000472 -0.000000132 -0.000000041 28 6 -0.000000251 0.000000173 -0.000000297 29 6 0.000000470 0.000001283 0.000000618 30 6 0.000001288 0.000002304 0.000001084 31 6 0.000001285 0.000002123 0.000000719 32 1 0.000004203 -0.000004214 -0.000000236 33 1 0.000004527 0.000000808 0.000001260 34 1 -0.000000805 -0.000000764 -0.000000423 35 1 0.000000067 0.000003115 0.000000954 36 1 -0.000000290 0.000002560 0.000000681 37 1 -0.000000363 0.000000331 0.000000013 38 1 -0.000001160 -0.000001897 -0.000000814 39 1 -0.000003127 -0.000004074 -0.000001920 40 1 -0.000002400 -0.000001803 -0.000001064 41 1 -0.000001095 -0.000001064 -0.000000506 42 1 0.000000573 0.000001457 0.000000543 43 1 0.000002038 0.000003227 0.000001422 44 1 0.000002701 0.000001482 0.000001098 45 1 0.000001850 -0.000000097 0.000000404 46 1 -0.000002968 0.000001310 -0.000000299 47 1 -0.000002920 0.000003439 0.000000331 48 1 -0.000002330 0.000002546 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005586 RMS 0.000001877 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 0.000000050 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= 8.19D-12 DEPred=-1.67D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00200 0.00231 0.00302 0.00343 0.00646 Eigenvalues --- 0.00868 0.01155 0.01416 0.01691 0.01795 Eigenvalues --- 0.01860 0.01877 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02240 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02347 0.02514 Eigenvalues --- 0.02641 0.02710 0.03777 0.03823 0.04582 Eigenvalues --- 0.04996 0.05059 0.05406 0.05448 0.05587 Eigenvalues --- 0.05711 0.05905 0.05981 0.06533 0.06857 Eigenvalues --- 0.07737 0.08081 0.08180 0.09618 0.12876 Eigenvalues --- 0.14987 0.15582 0.15868 0.15909 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16046 0.16084 0.16195 0.16618 0.17419 Eigenvalues --- 0.19132 0.19402 0.21168 0.22043 0.22252 Eigenvalues --- 0.22879 0.22899 0.23268 0.23859 0.24229 Eigenvalues --- 0.24566 0.24792 0.24967 0.24981 0.25093 Eigenvalues --- 0.25098 0.25676 0.25948 0.25963 0.27102 Eigenvalues --- 0.29526 0.30272 0.30742 0.31454 0.32601 Eigenvalues --- 0.33556 0.34287 0.34648 0.34963 0.35043 Eigenvalues --- 0.35082 0.35174 0.35350 0.35861 0.35951 Eigenvalues --- 0.35976 0.36007 0.36029 0.36055 0.36182 Eigenvalues --- 0.36455 0.36478 0.36632 0.36941 0.38621 Eigenvalues --- 0.39332 0.40691 0.41523 0.42588 0.42911 Eigenvalues --- 0.43275 0.44007 0.46122 0.46245 0.47041 Eigenvalues --- 0.47217 0.47416 0.47761 0.48236 0.48283 Eigenvalues --- 0.48869 0.49767 0.50250 0.51928 0.52669 Eigenvalues --- 0.53520 0.53767 0.54920 0.55955 0.60595 Eigenvalues --- 0.63900 0.67781 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.69857618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99979162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 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D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.431503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099855 6.702094 2 9 0 -1.709376 11.024737 3.033172 3 9 0 2.316056 9.186779 -0.079994 4 8 0 1.179737 8.318082 4.482426 5 7 0 1.080713 11.283624 4.984208 6 7 0 2.361042 11.070249 5.349750 7 7 0 2.169855 13.016216 4.216799 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571149 4.011292 12.033598 10 6 0 2.970066 12.136249 4.868206 11 6 0 0.988186 12.440469 4.307625 12 6 0 0.046259 10.312492 5.238148 13 6 0 0.063992 9.133628 4.235432 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255317 7.085041 3.484852 16 6 0 -1.424479 7.891939 5.821395 17 6 0 -2.169783 7.374162 8.069792 18 6 0 -0.875845 7.028301 7.794873 19 6 0 2.817524 4.523220 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202970 6.285374 10.081254 22 6 0 0.691532 5.673587 10.937464 23 6 0 1.888499 5.153219 10.435194 24 6 0 2.174747 5.253184 9.071236 25 6 0 1.270540 5.864678 8.222986 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990403 28 6 0 1.312086 9.638368 0.689194 29 6 0 0.412581 10.539316 0.150875 30 6 0 -0.617437 11.000288 0.958842 31 6 0 -0.707425 10.540674 2.257235 32 1 0 4.028797 12.286925 4.998430 33 1 0 0.053855 12.812387 3.921303 34 1 0 1.008406 7.866719 5.325727 35 1 0 -2.084546 8.968634 4.122038 36 1 0 -2.727053 7.230051 8.978987 37 1 0 -1.115725 6.699194 10.485766 38 1 0 0.474558 5.601400 11.993172 39 1 0 3.099644 4.850635 8.684546 40 1 0 1.485448 5.937111 7.167376 41 1 0 1.940665 8.479216 2.377255 42 1 0 0.521428 10.872230 -0.870350 43 1 0 -1.345857 11.710556 0.596868 44 1 0 -0.908399 10.830189 5.203838 45 1 0 0.195525 9.918147 6.240521 46 1 0 -0.401512 6.452383 3.719476 47 1 0 -2.168082 6.508987 3.625466 48 1 0 -1.191303 7.382885 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379996 3.414405 5.618628 3.009324 0.000000 6 N 6.192324 4.683686 5.747313 3.118037 1.348478 7 N 7.487619 4.518340 5.757464 4.808675 2.185639 8 N 2.551289 5.224854 7.397064 2.801742 4.519869 9 N 9.329231 12.572988 13.232537 9.015957 10.429908 10 C 7.357253 5.147814 5.797568 4.234679 2.076074 11 C 6.301025 3.302328 5.621472 4.130535 1.343359 12 C 3.965768 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753654 3.991415 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237486 9.477730 4.997946 5.947306 18 C 2.538716 6.272167 8.767029 4.106246 5.462209 19 C 8.172784 11.462237 12.324352 7.987082 9.424579 20 C 3.975968 7.545819 9.497676 4.781324 6.237379 21 C 4.689599 8.625908 10.863453 6.114790 7.253291 22 C 6.060855 9.842612 11.677585 6.992797 8.189337 23 C 6.749917 10.109865 11.270386 6.778949 8.243035 24 C 6.283562 9.211702 9.961834 5.607211 7.366608 25 C 4.971299 7.901917 9.003829 4.474285 6.315908 26 C 5.201631 2.364701 3.614795 2.347822 2.873784 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611921 2.346460 4.927956 4.935737 30 C 6.827424 2.344307 3.601858 4.779091 4.378078 31 C 5.525187 1.356578 4.054270 3.667802 3.344517 32 H 8.274116 6.195320 6.191509 4.912751 3.114164 33 H 6.218843 2.663354 5.854313 4.667039 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434691 35 H 2.842294 2.356681 6.088511 3.347930 4.015143 36 H 2.443600 7.126572 10.551155 6.055235 6.847539 37 H 4.412085 8.637356 11.384222 6.627974 7.490560 38 H 6.755335 10.698773 12.728212 8.018038 9.043266 39 H 7.106300 9.653199 9.809858 5.776421 7.691029 40 H 4.913041 7.292633 7.985902 3.601588 5.789235 41 H 6.503329 4.498079 2.584499 2.244265 3.924338 42 H 8.760331 4.498581 2.585749 5.967349 5.895582 43 H 7.261577 2.556965 4.498578 5.743262 5.031824 44 H 3.697480 2.321897 6.404435 3.345359 2.051927 45 H 3.620758 3.891051 6.706748 2.572893 2.055823 46 H 4.226036 4.804992 5.412769 2.561888 5.209360 47 H 3.540365 4.577470 6.403788 3.900653 5.932791 48 H 4.648132 3.726062 4.680295 3.266280 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682913 0.000000 9 N 9.796278 12.006441 7.607503 0.000000 10 C 1.318768 1.356101 6.142730 10.849842 0.000000 11 C 2.201876 1.317602 5.759337 11.722345 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204473 4.416955 2.956871 9.967440 4.226275 14 C 4.645913 5.819163 2.464151 10.010020 5.716713 15 C 5.695418 6.888133 3.133922 10.287067 6.729207 16 C 4.965307 6.461592 1.301107 8.866069 6.183426 17 C 6.448882 8.093874 2.300771 7.744608 7.703615 18 C 5.726553 7.611440 1.376269 6.844332 7.031894 19 C 8.870116 11.088824 6.465763 1.159165 9.978339 20 C 6.204457 8.280984 2.455567 5.378260 7.499940 21 C 7.201133 9.237227 3.728506 4.819447 8.454393 22 C 7.945677 10.063149 4.866928 3.500989 9.153885 23 C 7.816411 10.028674 5.071022 2.586543 8.995768 24 C 6.908141 9.155885 4.228953 3.502546 8.103985 25 C 6.045052 8.246381 2.849688 4.821680 7.312697 26 C 3.639759 4.166814 4.413384 11.320062 4.272205 27 C 4.019934 4.535681 5.173059 11.537771 4.481436 28 C 4.987121 4.958792 6.515456 12.863237 5.143194 29 C 5.577337 5.074917 7.181751 13.920875 5.598583 30 C 5.306252 4.737852 6.659902 13.749201 5.426206 31 C 4.388575 4.271643 5.337408 12.510647 4.784033 32 H 2.094071 2.144407 6.871433 10.871483 1.077299 33 H 3.224688 2.146233 6.090833 12.475574 3.139757 34 H 3.477472 5.394071 1.976846 8.150307 4.720839 35 H 5.068265 5.872974 3.315121 10.915809 6.011626 36 H 7.335339 8.951974 3.340207 7.704440 8.568924 37 H 7.587668 9.486820 4.073721 5.620266 8.821125 38 H 8.809210 10.877752 5.824966 3.481229 9.984836 39 H 7.095773 9.354249 4.862769 3.484676 8.225655 40 H 5.515391 7.699873 2.492520 5.633741 6.776399 41 H 3.965589 4.901104 4.926606 10.764097 4.542950 42 H 6.489455 5.761343 8.250320 14.929338 6.365893 43 H 6.061433 5.212377 7.413746 14.637431 6.087095 44 H 3.281488 3.902384 3.765432 10.639987 4.106206 45 H 2.609651 4.194217 2.692465 8.935632 3.808058 46 H 5.622649 7.067047 2.926135 9.532344 6.707716 47 H 6.655166 7.842920 3.442540 10.482077 7.720819 48 H 5.889261 6.796277 4.133885 11.228926 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864373 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056496 4.643580 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327066 19 C 10.731233 8.840074 8.887358 8.883166 9.191957 20 C 7.543071 5.242814 5.253158 4.913390 5.438829 21 C 8.522842 6.303607 6.508260 6.130712 6.727512 22 C 9.478051 7.376857 7.568548 7.321243 7.830954 23 C 9.563559 7.551240 7.590094 7.509480 7.869102 24 C 8.703848 6.694745 6.549666 6.559680 6.806520 25 C 7.658381 5.494649 5.295506 5.201496 5.506283 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006156 3.633794 2.525196 3.555856 3.570381 28 C 4.587998 4.769670 3.793193 4.696824 4.574576 29 C 4.606981 5.105487 4.333715 5.071825 5.082255 30 C 3.983277 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077285 2.825529 3.692161 4.707529 5.891258 34 H 4.685737 2.629677 1.919822 2.489250 3.020642 35 H 4.640017 2.755355 2.157845 1.089807 2.154425 36 H 7.922946 5.584494 5.823645 4.937168 5.689688 37 H 8.692417 6.476390 6.810645 6.305105 7.012928 38 H 10.300694 8.246706 8.533916 8.253619 8.808244 39 H 9.012284 7.143717 6.881412 7.027707 7.141083 40 H 7.121735 4.993711 4.564489 4.567912 4.731862 41 H 4.508334 3.890294 2.720842 3.782161 3.658524 42 H 5.430346 6.152466 5.413039 6.115312 6.038825 43 H 4.444125 5.043218 4.676257 5.093721 5.453809 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687292 3.498993 2.164362 1.088462 48 H 5.815321 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829669 7.190745 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690190 9.049162 31 C 4.498133 6.778726 6.559769 11.432966 7.716139 32 H 7.052048 8.484746 7.715487 10.082930 8.017570 33 H 5.477830 7.192276 7.023143 11.447408 8.015589 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815101 6.929821 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471761 8.679157 8.599750 13.561372 9.809292 44 H 3.046478 4.663573 4.600965 9.540965 5.745959 45 H 2.627850 3.925911 3.451819 7.858106 4.312734 46 H 2.745332 4.785574 4.143131 8.473775 5.016492 47 H 2.699557 4.527755 4.395853 9.378584 5.559721 48 H 3.427598 5.714357 5.376024 10.151392 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006739 7.895929 6.684619 27 C 8.710150 9.624327 9.379912 8.153307 7.059984 28 C 10.087059 11.005981 10.743991 9.499087 8.426179 29 C 10.820692 11.836539 11.702803 10.517664 9.367354 30 C 10.277188 11.386837 11.413552 10.326491 9.094325 31 C 8.920613 10.049478 10.131264 9.093683 7.833739 32 H 8.930933 9.494509 9.221119 8.336592 7.697467 33 H 8.978466 10.029737 10.220545 9.389437 8.261687 34 H 5.155883 6.033393 5.851863 4.713783 3.531430 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292148 9.094453 8.717532 7.434477 6.438746 42 H 11.895446 12.902685 12.743284 11.538728 10.407954 43 H 10.986007 12.145940 12.257747 11.220838 9.958790 44 H 6.703892 7.875582 8.210829 7.454230 6.206395 45 H 5.301610 6.350086 6.570082 5.804493 4.638581 46 H 6.367066 7.341704 7.213379 6.059415 4.839706 47 H 6.751953 7.895607 8.041539 7.077684 5.777235 48 H 7.782837 8.869972 8.853377 7.735718 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156881 5.156710 5.741506 6.295232 6.289770 33 H 3.372142 4.275009 4.701497 4.417201 3.537021 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109769 37 H 8.321516 9.153150 10.512177 11.130690 10.464702 38 H 10.034532 10.649915 12.032393 12.830700 12.332756 39 H 8.115953 8.191276 9.489120 10.602120 10.550897 40 H 5.859814 6.114941 7.462989 8.459470 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359915 3.613786 4.719060 5.486410 5.324581 47 H 3.996869 4.613471 5.525060 5.914065 5.448593 48 H 2.664277 3.040382 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744157 0.000000 33 H 2.917080 4.151684 0.000000 34 H 4.416984 5.363591 5.229073 0.000000 35 H 2.800940 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330505 8.029701 5.263583 5.198599 37 H 9.090237 9.370150 9.046062 5.700970 6.825394 38 H 10.980982 10.308020 10.831915 7.061975 8.935436 39 H 9.390455 8.351597 9.764978 4.975109 8.040535 40 H 7.078911 7.175869 7.736658 2.709729 5.586508 41 H 3.358034 5.072426 4.971973 3.152419 4.414309 42 H 3.376654 6.981803 5.190643 6.903738 5.944638 43 H 2.129093 6.970857 3.771617 6.532973 4.526657 44 H 2.967605 5.151716 2.549497 3.531452 2.453365 45 H 4.131517 4.674171 3.711532 2.388720 3.253961 46 H 4.352683 7.436749 6.379479 2.562860 3.053879 47 H 4.501119 8.583176 6.690096 3.850246 2.510662 48 H 3.199862 7.605619 5.764083 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846353 10.143823 7.368293 5.441947 42 H 10.992158 12.208844 13.901584 11.584594 9.481022 43 H 9.604298 11.088598 13.058002 11.499196 9.193505 44 H 5.524513 6.708717 8.680314 7.995924 5.790354 45 H 4.823537 5.486633 7.197579 6.331417 4.286212 46 H 5.803048 6.808355 8.363355 6.282961 3.964106 47 H 5.430706 6.943152 8.821891 7.489550 5.120591 48 H 6.718805 8.075277 9.859764 7.988797 5.621821 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438429 6.187960 4.650318 4.327082 47 H 4.724578 6.817897 6.074930 4.769785 4.903828 48 H 3.318898 5.105519 4.706290 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457742611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059336905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000020 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3540 3341. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 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 0.000000070 0.000003342 0.000001007 2 9 0.000002096 0.000003046 0.000001362 3 9 -0.000001145 -0.000000815 -0.000000507 4 8 -0.000000619 -0.000000674 -0.000000350 5 7 0.000003286 -0.000000682 0.000000437 6 7 0.000002863 -0.000002276 -0.000000056 7 7 0.000004699 -0.000001652 0.000000587 8 7 -0.000001012 0.000000775 -0.000000221 9 7 -0.000003112 -0.000005375 -0.000002418 10 6 0.000003988 -0.000003154 0.000000049 11 6 0.000004080 -0.000000430 0.000000893 12 6 0.000001952 0.000000328 0.000000534 13 6 0.000000315 0.000000520 0.000000188 14 6 -0.000000607 0.000002143 0.000000577 15 6 -0.000002318 0.000002416 0.000000194 16 6 -0.000000631 0.000001912 0.000000413 17 6 -0.000000630 0.000002245 0.000000535 18 6 -0.000001010 0.000000777 0.000000070 19 6 -0.000002290 -0.000004688 -0.000001588 20 6 -0.000001315 -0.000000595 -0.000000380 21 6 -0.000001054 -0.000000624 -0.000000383 22 6 -0.000001545 -0.000001817 -0.000000886 23 6 -0.000002310 -0.000003034 -0.000001552 24 6 -0.000002503 -0.000003083 -0.000001556 25 6 -0.000002107 -0.000001794 -0.000001060 26 6 0.000000518 0.000000792 0.000000321 27 6 -0.000000430 -0.000000092 -0.000000162 28 6 -0.000000295 0.000000023 0.000000126 29 6 0.000000596 0.000001318 0.000000413 30 6 0.000001294 0.000002363 0.000000896 31 6 0.000001111 0.000002056 0.000001066 32 1 0.000004236 -0.000004123 -0.000000285 33 1 0.000004439 0.000000725 0.000001255 34 1 -0.000000816 -0.000000730 -0.000000409 35 1 0.000000068 0.000003169 0.000000937 36 1 -0.000000283 0.000002626 0.000000707 37 1 -0.000000398 0.000000328 0.000000003 38 1 -0.000001145 -0.000001919 -0.000000790 39 1 -0.000003132 -0.000004044 -0.000001903 40 1 -0.000002406 -0.000001761 -0.000001108 41 1 -0.000001151 -0.000001010 -0.000000594 42 1 0.000000553 0.000001478 0.000000535 43 1 0.000002020 0.000003256 0.000001420 44 1 0.000002515 0.000001524 0.000001010 45 1 0.000001899 -0.000000041 0.000000440 46 1 -0.000002996 0.000001312 -0.000000299 47 1 -0.000002974 0.000003370 0.000000319 48 1 -0.000002359 0.000002573 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001876 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 0.000000061 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= -5.46D-11 DEPred=-1.43D-11 R= 3.81D+00 Trust test= 3.81D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00120 0.00213 0.00297 0.00345 0.00653 Eigenvalues --- 0.00868 0.01161 0.01417 0.01692 0.01795 Eigenvalues --- 0.01862 0.01893 0.01939 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02243 Eigenvalues --- 0.02253 0.02262 0.02268 0.02281 0.02291 Eigenvalues --- 0.02303 0.02312 0.02323 0.02357 0.02532 Eigenvalues --- 0.02667 0.02757 0.03776 0.03822 0.04591 Eigenvalues --- 0.05007 0.05094 0.05421 0.05466 0.05593 Eigenvalues --- 0.05711 0.05950 0.06164 0.06535 0.06969 Eigenvalues --- 0.07752 0.08113 0.08178 0.09655 0.12903 Eigenvalues --- 0.15208 0.15580 0.15875 0.15913 0.15988 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16044 0.16081 0.16197 0.16612 0.17443 Eigenvalues --- 0.19219 0.19397 0.21396 0.22046 0.22234 Eigenvalues --- 0.22869 0.22927 0.23323 0.23874 0.24262 Eigenvalues --- 0.24581 0.24782 0.24989 0.24996 0.25099 Eigenvalues --- 0.25169 0.25723 0.25960 0.26048 0.27103 Eigenvalues --- 0.29517 0.30343 0.30755 0.31516 0.32607 Eigenvalues --- 0.33502 0.34243 0.34664 0.34963 0.35050 Eigenvalues --- 0.35096 0.35179 0.35351 0.35862 0.35951 Eigenvalues --- 0.35989 0.36008 0.36038 0.36062 0.36200 Eigenvalues --- 0.36469 0.36478 0.36629 0.36935 0.38626 Eigenvalues --- 0.39314 0.40658 0.41660 0.42618 0.42919 Eigenvalues --- 0.43326 0.43957 0.46119 0.46203 0.47024 Eigenvalues --- 0.47249 0.47421 0.47816 0.48256 0.48620 Eigenvalues --- 0.48939 0.49997 0.50375 0.51907 0.52814 Eigenvalues --- 0.53531 0.53817 0.54967 0.55966 0.60599 Eigenvalues --- 0.64050 0.67789 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.77478605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36222 0.63778 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 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 0.00000 1.86630 A24 1.90114 0.00000 -0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 -0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.814036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099836 6.702086 2 9 0 -1.709367 11.024748 3.033183 3 9 0 2.316044 9.186774 -0.080003 4 8 0 1.179733 8.318068 4.482418 5 7 0 1.080725 11.283614 4.984205 6 7 0 2.361059 11.070229 5.349727 7 7 0 2.169864 13.016209 4.216801 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011322 12.033612 10 6 0 2.970081 12.136231 4.868186 11 6 0 0.988194 12.440467 4.307638 12 6 0 0.046270 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255331 7.085046 3.484848 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169792 7.374143 8.069786 18 6 0 -0.875849 7.028295 7.794872 19 6 0 2.817529 4.523244 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202988 6.285349 10.081250 22 6 0 0.691516 5.673570 10.937463 23 6 0 1.888501 5.153235 10.435201 24 6 0 2.174763 5.253224 9.071248 25 6 0 1.270554 5.864710 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028815 12.286901 4.998396 33 1 0 0.053859 12.812394 3.921334 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084546 8.968641 4.122043 36 1 0 -2.727064 7.230027 8.978977 37 1 0 -1.115757 6.699143 10.485757 38 1 0 0.474531 5.601364 11.993167 39 1 0 3.099674 4.850700 8.684564 40 1 0 1.485475 5.937161 7.167389 41 1 0 1.940656 8.479204 2.377244 42 1 0 0.521424 10.872240 -0.870346 43 1 0 -1.345851 11.710573 0.596881 44 1 0 -0.908386 10.830184 5.203847 45 1 0 0.195541 9.918135 6.240521 46 1 0 -0.401528 6.452382 3.719466 47 1 0 -2.168098 6.508996 3.625463 48 1 0 -1.191319 7.382893 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380015 3.414398 5.618626 3.009328 0.000000 6 N 6.192348 4.683675 5.747294 3.118035 1.348478 7 N 7.487636 4.518329 5.757470 4.808684 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232546 9.015957 10.429889 10 C 7.357276 5.147802 5.797554 4.234681 2.076074 11 C 6.301039 3.302322 5.621485 4.130545 1.343359 12 C 3.965785 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753643 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298885 17 C 1.712432 6.237489 9.477732 4.997952 5.947321 18 C 2.538716 6.272165 8.767033 4.106249 5.462212 19 C 8.172784 11.462227 12.324361 7.987083 9.424562 20 C 3.975968 7.545815 9.497681 4.781326 6.237375 21 C 4.689598 8.625910 10.863464 6.114800 7.253305 22 C 6.060854 9.842611 11.677596 6.992806 8.189344 23 C 6.749917 10.109856 11.270393 6.778949 8.243022 24 C 6.283563 9.211687 9.961836 5.607202 7.366576 25 C 4.971301 7.901903 9.003829 4.474275 6.315878 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274141 6.195306 6.191486 4.912752 3.114164 33 H 6.218852 2.663354 5.854339 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126576 10.551157 6.055241 6.847556 37 H 4.412084 8.637366 11.384237 6.627992 7.490592 38 H 6.755334 10.698776 12.728227 8.018051 9.043283 39 H 7.106302 9.653178 9.809855 5.776404 7.690981 40 H 4.913044 7.292613 7.985895 3.601564 5.789185 41 H 6.503331 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031817 44 H 3.697496 2.321897 6.404437 3.345359 2.051927 45 H 3.620782 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804992 5.412768 2.561887 5.209360 47 H 3.540347 4.577471 6.403788 3.900652 5.932791 48 H 4.648122 3.726062 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759331 11.722322 2.081982 12 C 2.438211 3.586493 3.289155 9.915026 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133930 10.287084 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448905 8.093887 2.300771 7.744609 7.703636 18 C 5.726564 7.611443 1.376269 6.844333 7.031904 19 C 8.870106 11.088806 6.465764 1.159165 9.978328 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201161 9.237243 3.728507 4.819447 8.454420 22 C 7.945697 10.063159 4.866929 3.500989 9.153905 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908109 9.155852 4.228953 3.502546 8.103953 25 C 6.045023 8.246350 2.849687 4.821681 7.312668 26 C 3.639746 4.166816 4.413383 11.320060 4.272196 27 C 4.019919 4.535686 5.173060 11.537774 4.481426 28 C 4.987102 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598565 30 C 5.306234 4.737845 6.659901 13.749198 5.426188 31 C 4.388560 4.271637 5.337406 12.510642 4.784019 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224689 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335367 8.951990 3.340207 7.704441 8.568950 37 H 7.587717 9.486856 4.073723 5.620265 8.821174 38 H 8.809243 10.877773 5.824968 3.481229 9.984869 39 H 7.095720 9.354197 4.862769 3.484676 8.225600 40 H 5.515336 7.699823 2.492519 5.633741 6.776345 41 H 3.965577 4.901114 4.926608 10.764104 4.542945 42 H 6.489435 5.761339 8.250321 14.929340 6.365873 43 H 6.061416 5.212365 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765421 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935609 3.808060 46 H 5.622645 7.067051 2.926146 9.532366 6.707715 47 H 6.655163 7.842921 3.442549 10.482097 7.720817 48 H 5.889253 6.796279 4.133892 11.228944 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643591 4.773661 3.904013 4.684172 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731213 8.840057 8.887353 8.883169 9.191973 20 C 7.543064 5.242807 5.253157 4.913392 5.438837 21 C 8.522850 6.303614 6.508267 6.130714 6.727515 22 C 9.478053 7.376858 7.568553 7.321245 7.830961 23 C 9.563542 7.551225 7.590091 7.509482 7.869116 24 C 8.703815 6.694716 6.549655 6.559681 6.806539 25 C 7.658350 5.494621 5.295494 5.201497 5.506301 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633793 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922956 5.584506 5.823651 4.937167 5.689681 37 H 8.692443 6.476412 6.810659 6.305109 7.012926 38 H 10.300705 8.246715 8.533924 8.253622 8.808247 39 H 9.012236 7.143677 6.881394 7.027708 7.141107 40 H 7.121688 4.993668 4.564467 4.567913 4.731888 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522334 30 C 5.827313 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432961 7.716138 32 H 7.052054 8.484772 7.715500 10.082923 8.017578 33 H 5.477829 7.192277 7.023137 11.447383 8.015576 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046476 4.663579 4.600959 9.540943 5.745947 45 H 2.627855 3.925927 3.451819 7.858085 4.312725 46 H 2.745333 4.785571 4.143137 8.473796 5.016504 47 H 2.699556 4.527746 4.395856 9.378604 5.559730 48 H 3.427598 5.714353 5.376028 10.151408 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055811 9.006737 7.895920 6.684610 27 C 8.710159 9.624336 9.379915 8.153303 7.059979 28 C 10.087068 11.005990 10.743994 9.499084 8.426176 29 C 10.820699 11.836545 11.702804 10.517660 9.367349 30 C 10.277193 11.386840 11.413550 10.326483 9.094316 31 C 8.920617 10.049480 10.131259 9.093672 7.833729 32 H 8.930967 9.494537 9.221117 8.336561 7.697440 33 H 8.978466 10.029730 10.220523 9.389404 8.261656 34 H 5.155893 6.033401 5.851864 4.713775 3.531419 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094464 8.717538 7.434476 6.438744 42 H 11.895453 12.902692 12.743286 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703892 7.875577 8.210810 7.454199 6.206365 45 H 5.301618 6.350086 6.570063 5.804458 4.638547 46 H 6.367073 7.341715 7.213399 6.059441 4.839731 47 H 6.751953 7.895611 8.041556 7.077710 5.777260 48 H 7.782841 8.869979 8.853392 7.735737 6.466115 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156695 5.741484 6.295207 6.289746 33 H 3.372160 4.275032 4.701522 4.417224 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321530 9.153165 10.512191 11.130703 10.464714 38 H 10.034541 10.649928 12.032405 12.830710 12.332763 39 H 8.115939 8.191267 9.489113 10.602110 10.550883 40 H 5.859797 6.114929 7.462979 8.459459 8.282726 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125091 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917094 4.151684 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330536 8.029702 5.263589 5.198598 37 H 9.090249 9.370208 9.046076 5.700987 6.825396 38 H 10.980989 10.308063 10.831916 7.061986 8.935436 39 H 9.390438 8.351540 9.764933 4.975093 8.040533 40 H 7.078894 7.175814 7.736616 2.709703 5.586506 41 H 3.358034 5.072415 4.971996 3.152421 4.414308 42 H 3.376654 6.981775 5.190666 6.903739 5.944638 43 H 2.129093 6.970833 3.771628 6.532973 4.526657 44 H 2.967606 5.151716 2.549492 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253964 46 H 4.352683 7.436746 6.379488 2.562865 3.053879 47 H 4.501121 8.583173 6.690101 3.850250 2.510663 48 H 3.199862 7.605611 5.764094 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846370 10.143838 7.368287 5.441935 42 H 10.992160 12.208857 13.901594 11.584586 9.481012 43 H 9.604300 11.088609 13.058007 11.499181 9.193490 44 H 5.524521 6.708731 8.680316 7.995885 5.790314 45 H 4.823556 5.486660 7.197589 6.331369 4.286160 46 H 5.803043 6.808356 8.363363 6.282993 3.964140 47 H 5.430695 6.943141 8.821891 7.489584 5.120628 48 H 6.718799 8.075276 9.859769 7.988821 5.621844 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438428 6.187960 4.650316 4.327084 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318898 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458198691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059792994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2732 374. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000003475 0.000000998 2 9 0.000002094 0.000002999 0.000001354 3 9 -0.000001099 -0.000000843 -0.000000517 4 8 -0.000000548 -0.000000742 -0.000000327 5 7 0.000002841 -0.000000793 0.000000566 6 7 0.000002854 -0.000002348 -0.000000042 7 7 0.000004791 -0.000001807 0.000000635 8 7 -0.000001029 0.000000642 0.000000060 9 7 -0.000002958 -0.000005510 -0.000002284 10 6 0.000004029 -0.000002734 -0.000000034 11 6 0.000004261 -0.000000590 0.000000752 12 6 0.000002063 0.000000437 0.000000568 13 6 0.000000269 0.000000687 0.000000267 14 6 -0.000000560 0.000002174 0.000000460 15 6 -0.000002366 0.000002352 0.000000150 16 6 -0.000000658 0.000001912 0.000000409 17 6 -0.000000364 0.000002175 0.000000549 18 6 -0.000000899 0.000000766 0.000000026 19 6 -0.000002636 -0.000004426 -0.000001905 20 6 -0.000001388 -0.000000534 -0.000000504 21 6 -0.000000992 -0.000000596 -0.000000474 22 6 -0.000001476 -0.000001835 -0.000000853 23 6 -0.000002210 -0.000003122 -0.000001399 24 6 -0.000002577 -0.000003080 -0.000001582 25 6 -0.000002185 -0.000001800 -0.000001006 26 6 0.000000261 0.000000954 0.000000332 27 6 -0.000000450 -0.000000122 -0.000000048 28 6 -0.000000345 0.000000182 -0.000000155 29 6 0.000000474 0.000001344 0.000000543 30 6 0.000001322 0.000002251 0.000001104 31 6 0.000001320 0.000002014 0.000000773 32 1 0.000004196 -0.000004166 -0.000000250 33 1 0.000004466 0.000000753 0.000001241 34 1 -0.000000818 -0.000000733 -0.000000420 35 1 0.000000060 0.000003145 0.000000946 36 1 -0.000000296 0.000002608 0.000000702 37 1 -0.000000387 0.000000362 0.000000022 38 1 -0.000001140 -0.000001891 -0.000000815 39 1 -0.000003139 -0.000004077 -0.000001911 40 1 -0.000002412 -0.000001802 -0.000001059 41 1 -0.000001077 -0.000001063 -0.000000541 42 1 0.000000571 0.000001450 0.000000560 43 1 0.000002045 0.000003221 0.000001418 44 1 0.000002590 0.000001492 0.000001043 45 1 0.000001879 -0.000000052 0.000000399 46 1 -0.000002986 0.000001314 -0.000000295 47 1 -0.000002954 0.000003396 0.000000325 48 1 -0.000002344 0.000002560 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005510 RMS 0.000001875 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 0.000000029 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= 4.00D-11 DEPred=-2.81D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00244 0.00300 0.00344 0.00645 Eigenvalues --- 0.00865 0.01154 0.01414 0.01689 0.01793 Eigenvalues --- 0.01864 0.01874 0.01941 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02234 0.02240 Eigenvalues --- 0.02253 0.02260 0.02269 0.02281 0.02293 Eigenvalues --- 0.02304 0.02312 0.02323 0.02350 0.02513 Eigenvalues --- 0.02635 0.02710 0.03779 0.03818 0.04578 Eigenvalues --- 0.04987 0.05064 0.05387 0.05448 0.05585 Eigenvalues --- 0.05711 0.05941 0.05979 0.06532 0.06808 Eigenvalues --- 0.07738 0.07930 0.08188 0.09614 0.12879 Eigenvalues --- 0.14922 0.15590 0.15857 0.15909 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16043 0.16082 0.16194 0.16620 0.17450 Eigenvalues --- 0.19137 0.19388 0.21261 0.22044 0.22265 Eigenvalues --- 0.22867 0.22899 0.23274 0.23857 0.24225 Eigenvalues --- 0.24574 0.24802 0.24975 0.24981 0.25094 Eigenvalues --- 0.25139 0.25724 0.25906 0.25980 0.27122 Eigenvalues --- 0.29537 0.30268 0.30747 0.31417 0.32528 Eigenvalues --- 0.33555 0.34269 0.34633 0.34962 0.35038 Eigenvalues --- 0.35082 0.35181 0.35348 0.35858 0.35951 Eigenvalues --- 0.35973 0.36009 0.36031 0.36053 0.36173 Eigenvalues --- 0.36460 0.36477 0.36628 0.36969 0.38625 Eigenvalues --- 0.39334 0.40666 0.41476 0.42576 0.42906 Eigenvalues --- 0.43241 0.43991 0.46116 0.46242 0.46993 Eigenvalues --- 0.47237 0.47445 0.47793 0.48265 0.48360 Eigenvalues --- 0.48887 0.49679 0.50271 0.51917 0.52573 Eigenvalues --- 0.53553 0.53782 0.54937 0.55976 0.60634 Eigenvalues --- 0.63789 0.67788 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.27120319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92925501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.873447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099854 6.702092 2 9 0 -1.709376 11.024737 3.033173 3 9 0 2.316058 9.186782 -0.079995 4 8 0 1.179737 8.318080 4.482425 5 7 0 1.080712 11.283623 4.984209 6 7 0 2.361042 11.070248 5.349746 7 7 0 2.169850 13.016219 4.216803 8 7 0 -0.477955 7.325372 6.511303 9 7 0 3.571148 4.011294 12.033600 10 6 0 2.970064 12.136250 4.868204 11 6 0 0.988182 12.440470 4.307630 12 6 0 0.046260 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235431 14 6 0 -1.255438 8.315254 4.392886 15 6 0 -1.255316 7.085039 3.484850 16 6 0 -1.424478 7.891937 5.821393 17 6 0 -2.169783 7.374161 8.069791 18 6 0 -0.875845 7.028300 7.794872 19 6 0 2.817523 4.523221 11.316911 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202966 6.285383 10.081255 22 6 0 0.691536 5.673597 10.937466 23 6 0 1.888498 5.153220 10.435195 24 6 0 2.174742 5.253175 9.071235 25 6 0 1.270536 5.864669 8.222985 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180646 1.990403 28 6 0 1.312088 9.638371 0.689194 29 6 0 0.412582 10.539320 0.150876 30 6 0 -0.617437 11.000290 0.958844 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028795 12.286927 4.998426 33 1 0 0.053850 12.812389 3.921312 34 1 0 1.008407 7.866717 5.325725 35 1 0 -2.084545 8.968632 4.122037 36 1 0 -2.727052 7.230050 8.978986 37 1 0 -1.115718 6.699211 10.485768 38 1 0 0.474565 5.601418 11.993175 39 1 0 3.099636 4.850619 8.684544 40 1 0 1.485441 5.937095 7.167374 41 1 0 1.940667 8.479216 2.377254 42 1 0 0.521430 10.872234 -0.870348 43 1 0 -1.345856 11.710558 0.596871 44 1 0 -0.908399 10.830185 5.203840 45 1 0 0.195527 9.918143 6.240521 46 1 0 -0.401511 6.452381 3.719474 47 1 0 -2.168081 6.508985 3.625463 48 1 0 -1.191300 7.382884 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379994 3.414403 5.618628 3.009325 0.000000 6 N 6.192324 4.683683 5.747308 3.118037 1.348478 7 N 7.487616 4.518337 5.757467 4.808678 2.185640 8 N 2.551289 5.224853 7.397065 2.801742 4.519868 9 N 9.329231 12.572987 13.232540 9.015958 10.429907 10 C 7.357253 5.147811 5.797565 4.234680 2.076074 11 C 6.301021 3.302326 5.621476 4.130538 1.343359 12 C 3.965766 2.907141 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753655 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237483 9.477730 4.997946 5.947304 18 C 2.538716 6.272165 8.767030 4.106246 5.462208 19 C 8.172784 11.462235 12.324355 7.987083 9.424578 20 C 3.975968 7.545817 9.497678 4.781324 6.237378 21 C 4.689598 8.625903 10.863452 6.114787 7.253283 22 C 6.060854 9.842607 11.677585 6.992795 8.189330 23 C 6.749917 10.109863 11.270388 6.778949 8.243034 24 C 6.283562 9.211703 9.961839 5.607214 7.366613 25 C 4.971299 7.901918 9.003834 4.474289 6.315914 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935736 30 C 6.827423 2.344306 3.601858 4.779091 4.378076 31 C 5.525185 1.356578 4.054270 3.667802 3.344515 32 H 8.274116 6.195317 6.191504 4.912752 3.114164 33 H 6.218838 2.663354 5.854320 4.667042 2.126339 34 H 4.151500 4.755547 5.716147 0.971719 3.434692 35 H 2.842294 2.356680 6.088510 3.347930 4.015143 36 H 2.443600 7.126570 10.551155 6.055235 6.847537 37 H 4.412085 8.637347 11.384219 6.627969 7.490547 38 H 6.755335 10.698767 12.728211 8.018035 9.043256 39 H 7.106300 9.653202 9.809865 5.776426 7.691039 40 H 4.913041 7.292638 7.985909 3.601596 5.789247 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261575 2.556964 4.498578 5.743262 5.031822 44 H 3.697477 2.321897 6.404436 3.345359 2.051927 45 H 3.620757 3.891052 6.706747 2.572893 2.055823 46 H 4.226036 4.804993 5.412771 2.561888 5.209360 47 H 3.540367 4.577470 6.403789 3.900653 5.932791 48 H 4.648133 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682914 0.000000 9 N 9.796280 12.006441 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849844 0.000000 11 C 2.201876 1.317602 5.759337 11.722343 2.081982 12 C 2.438211 3.586493 3.289163 9.915042 3.465775 13 C 3.204472 4.416957 2.956871 9.967440 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716713 15 C 5.695417 6.888135 3.133922 10.287069 6.729207 16 C 4.965308 6.461591 1.301107 8.866070 6.183427 17 C 6.448883 8.093871 2.300771 7.744608 7.703615 18 C 5.726554 7.611439 1.376269 6.844332 7.031895 19 C 8.870118 11.088824 6.465763 1.159165 9.978341 20 C 6.204458 8.280983 2.455567 5.378260 7.499942 21 C 7.201128 9.237218 3.728505 4.819447 8.454387 22 C 7.945673 10.063141 4.866927 3.500990 9.153880 23 C 7.816413 10.028674 5.071022 2.586543 8.995770 24 C 6.908149 9.155893 4.228954 3.502546 8.103994 25 C 6.045061 8.246388 2.849689 4.821681 7.312707 26 C 3.639756 4.166816 4.413384 11.320062 4.272203 27 C 4.019930 4.535683 5.173059 11.537772 4.481434 28 C 4.987116 4.958794 6.515457 12.863238 5.143191 29 C 5.577332 5.074917 7.181752 13.920876 5.598579 30 C 5.306247 4.737851 6.659901 13.749201 5.426202 31 C 4.388571 4.271642 5.337407 12.510647 4.784029 32 H 2.094071 2.144407 6.871435 10.871487 1.077299 33 H 3.224688 2.146233 6.090831 12.475571 3.139757 34 H 3.477472 5.394073 1.976846 8.150308 4.720841 35 H 5.068264 5.872973 3.315121 10.915809 6.011625 36 H 7.335340 8.951970 3.340207 7.704439 8.568924 37 H 7.587658 9.486805 4.073719 5.620266 8.821113 38 H 8.809203 10.877739 5.824966 3.481229 9.984826 39 H 7.095786 9.354262 4.862770 3.484676 8.225671 40 H 5.515407 7.699888 2.492522 5.633741 6.776416 41 H 3.965586 4.901108 4.926607 10.764099 4.542950 42 H 6.489450 5.761343 8.250320 14.929339 6.365888 43 H 6.061428 5.212374 7.413745 14.637431 6.087090 44 H 3.281488 3.902383 3.765430 10.639983 4.106206 45 H 2.609652 4.194217 2.692464 8.935628 3.808058 46 H 5.622649 7.067050 2.926135 9.532345 6.707717 47 H 6.655166 7.842921 3.442541 10.482079 7.720819 48 H 5.889259 6.796278 4.133885 11.228928 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643578 4.773655 3.904013 4.684178 18 C 6.702763 4.262981 4.240909 3.657028 4.327067 19 C 10.731232 8.840072 8.887357 8.883167 9.191959 20 C 7.543069 5.242812 5.253157 4.913390 5.438830 21 C 8.522832 6.303600 6.508257 6.130711 6.727514 22 C 9.478043 7.376850 7.568545 7.321242 7.830956 23 C 9.563557 7.551237 7.590094 7.509480 7.869103 24 C 8.703853 6.694747 6.549668 6.559680 6.806520 25 C 7.658387 5.494652 5.295508 5.201497 5.506282 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006160 3.633794 2.525196 3.555856 3.570381 28 C 4.588001 4.769670 3.793193 4.696824 4.574577 29 C 4.606983 5.105487 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692163 4.707530 5.891260 34 H 4.685738 2.629677 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922941 5.584492 5.823645 4.937168 5.689689 37 H 8.692401 6.476378 6.810639 6.305103 7.012931 38 H 10.300681 8.246697 8.533911 8.253618 8.808246 39 H 9.012294 7.143723 6.881416 7.027709 7.141082 40 H 7.121748 4.993719 4.564495 4.567914 4.731860 41 H 4.508338 3.890294 2.720842 3.782161 3.658525 42 H 5.430348 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190745 6.535534 10.546580 7.370383 28 C 6.072750 8.468960 7.879732 11.890310 8.746478 29 C 6.522131 8.910447 8.509876 12.909591 9.522333 30 C 5.827312 8.131677 7.910421 12.690190 9.049161 31 C 4.498132 6.778724 6.559768 11.432966 7.716138 32 H 7.052050 8.484747 7.715488 10.082934 8.017573 33 H 5.477829 7.192270 7.023139 11.447405 8.015584 34 H 2.482992 4.227694 3.217147 7.095504 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029911 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579454 9.970217 9.581975 13.932383 10.590943 43 H 6.471760 8.679155 8.599748 13.561372 9.809291 44 H 3.046476 4.663569 4.600961 9.540961 5.745954 45 H 2.627850 3.925909 3.451816 7.858103 4.312731 46 H 2.745332 4.785574 4.143132 8.473776 5.016493 47 H 2.699557 4.527757 4.395855 9.378587 5.559723 48 H 3.427598 5.714358 5.376025 10.151393 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015662 9.055803 9.006739 7.895932 6.684622 27 C 8.710148 9.624325 9.379913 8.153311 7.059988 28 C 10.087057 11.005980 10.743992 9.499091 8.426183 29 C 10.820689 11.836537 11.702804 10.517668 9.367358 30 C 10.277184 11.386833 11.413552 10.326494 9.094327 31 C 8.920609 10.049474 10.131263 9.093685 7.833742 32 H 8.930929 9.494506 9.221123 8.336603 7.697479 33 H 8.978455 10.029726 10.220542 9.389441 8.261690 34 H 5.155880 6.033392 5.851863 4.713786 3.531433 35 H 6.800915 8.063123 8.378449 7.512703 6.140759 36 H 2.911770 4.236146 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717534 7.434482 6.438751 42 H 11.895443 12.902683 12.743285 11.538732 10.407957 43 H 10.986003 12.145936 12.257746 11.220840 9.958792 44 H 6.703882 7.875574 8.210825 7.454230 6.206396 45 H 5.301601 6.350078 6.570079 5.804495 4.638584 46 H 6.367068 7.341707 7.213381 6.059415 4.839706 47 H 6.751957 7.895611 8.041541 7.077683 5.777234 48 H 7.782839 8.869973 8.853378 7.735718 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156707 5.741501 6.295226 6.289764 33 H 3.372147 4.275015 4.701504 4.417208 3.537025 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937006 9.109767 37 H 8.321510 9.153146 10.512172 11.130684 10.464696 38 H 10.034528 10.649912 12.032390 12.830696 12.332751 39 H 8.115958 8.191283 9.489127 10.602126 10.550902 40 H 5.859821 6.114948 7.462996 8.459477 8.282746 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917084 4.151683 0.000000 34 H 4.416984 5.363593 5.229075 0.000000 35 H 2.800939 7.010853 4.403122 3.497060 0.000000 36 H 7.760222 9.330506 8.029694 5.263583 5.198599 37 H 9.090230 9.370139 9.046044 5.700966 6.825392 38 H 10.980977 10.308011 10.831901 7.061972 8.935434 39 H 9.390459 8.351615 9.764987 4.975113 8.040537 40 H 7.078916 7.175887 7.736668 2.709737 5.586510 41 H 3.358034 5.072424 4.971979 3.152420 4.414309 42 H 3.376654 6.981796 5.190649 6.903739 5.944637 43 H 2.129093 6.970851 3.771620 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253963 46 H 4.352684 7.436750 6.379482 2.562860 3.053879 47 H 4.501120 8.583176 6.690097 3.850247 2.510662 48 H 3.199862 7.605618 5.764087 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846350 10.143822 7.368300 5.441954 42 H 10.992157 12.208839 13.901580 11.584601 9.481028 43 H 9.604296 11.088591 13.057996 11.499201 9.193510 44 H 5.524509 6.708703 8.680303 7.995928 5.790360 45 H 4.823536 5.486621 7.197569 6.331422 4.286220 46 H 5.803048 6.808358 8.363358 6.282960 3.964104 47 H 5.430708 6.943158 8.821896 7.489548 5.120587 48 H 6.718806 8.075278 9.859766 7.988796 5.621819 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650317 4.327082 47 H 4.724579 6.817897 6.074930 4.769784 4.903828 48 H 3.318897 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458332079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059926374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2756 393. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000015 0.000003336 0.000000995 2 9 0.000002039 0.000003050 0.000001387 3 9 -0.000001157 -0.000000816 -0.000000486 4 8 -0.000000570 -0.000000712 -0.000000364 5 7 0.000003269 -0.000000733 0.000000406 6 7 0.000002957 -0.000002262 -0.000000007 7 7 0.000004816 -0.000001757 0.000000493 8 7 -0.000001046 0.000000732 -0.000000205 9 7 -0.000003006 -0.000005461 -0.000002314 10 6 0.000003926 -0.000003097 0.000000133 11 6 0.000003982 -0.000000347 0.000000907 12 6 0.000001924 0.000000333 0.000000545 13 6 0.000000286 0.000000599 0.000000255 14 6 -0.000000627 0.000002093 0.000000534 15 6 -0.000002312 0.000002398 0.000000190 16 6 -0.000000534 0.000001953 0.000000476 17 6 -0.000000583 0.000002255 0.000000558 18 6 -0.000000991 0.000000814 -0.000000001 19 6 -0.000002779 -0.000004342 -0.000002063 20 6 -0.000001330 -0.000000585 -0.000000458 21 6 -0.000001018 -0.000000658 -0.000000251 22 6 -0.000001256 -0.000001973 -0.000000957 23 6 -0.000002172 -0.000003126 -0.000001409 24 6 -0.000002544 -0.000003095 -0.000001246 25 6 -0.000002007 -0.000001857 -0.000001031 26 6 0.000000509 0.000000773 0.000000376 27 6 -0.000000373 -0.000000110 -0.000000220 28 6 -0.000000366 0.000000096 0.000000086 29 6 0.000000618 0.000001269 0.000000453 30 6 0.000001343 0.000002346 0.000000850 31 6 0.000001142 0.000002099 0.000001004 32 1 0.000004214 -0.000004145 -0.000000290 33 1 0.000004407 0.000000743 0.000001230 34 1 -0.000000807 -0.000000748 -0.000000398 35 1 0.000000047 0.000003169 0.000000941 36 1 -0.000000305 0.000002622 0.000000716 37 1 -0.000000438 0.000000322 0.000000001 38 1 -0.000001185 -0.000001906 -0.000000869 39 1 -0.000003188 -0.000003997 -0.000001921 40 1 -0.000002405 -0.000001741 -0.000001118 41 1 -0.000001145 -0.000001020 -0.000000584 42 1 0.000000543 0.000001469 0.000000563 43 1 0.000002012 0.000003258 0.000001420 44 1 0.000002558 0.000001531 0.000001022 45 1 0.000001898 -0.000000036 0.000000420 46 1 -0.000003003 0.000001317 -0.000000299 47 1 -0.000002970 0.000003376 0.000000320 48 1 -0.000002360 0.000002574 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000066 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= 5.00D-12 DEPred=-6.87D-12 R=-7.28D-01 Trust test=-7.28D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00111 0.00217 0.00322 0.00356 0.00656 Eigenvalues --- 0.00873 0.01163 0.01419 0.01691 0.01795 Eigenvalues --- 0.01863 0.01887 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02267 0.02281 0.02290 Eigenvalues --- 0.02303 0.02312 0.02323 0.02359 0.02531 Eigenvalues --- 0.02648 0.02762 0.03775 0.03821 0.04596 Eigenvalues --- 0.05004 0.05119 0.05437 0.05463 0.05591 Eigenvalues --- 0.05711 0.05920 0.06097 0.06532 0.06925 Eigenvalues --- 0.07770 0.08117 0.08195 0.09636 0.12900 Eigenvalues --- 0.15166 0.15576 0.15872 0.15910 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16048 0.16093 0.16198 0.16612 0.17449 Eigenvalues --- 0.19174 0.19391 0.21476 0.22046 0.22223 Eigenvalues --- 0.22861 0.22924 0.23328 0.23875 0.24281 Eigenvalues --- 0.24616 0.24794 0.24988 0.24996 0.25108 Eigenvalues --- 0.25211 0.25749 0.25974 0.26110 0.27099 Eigenvalues --- 0.29518 0.30345 0.30742 0.31559 0.32590 Eigenvalues --- 0.33503 0.34206 0.34666 0.34962 0.35047 Eigenvalues --- 0.35086 0.35198 0.35351 0.35862 0.35951 Eigenvalues --- 0.35970 0.36006 0.36032 0.36060 0.36194 Eigenvalues --- 0.36464 0.36480 0.36620 0.36981 0.38614 Eigenvalues --- 0.39330 0.40771 0.41534 0.42592 0.42937 Eigenvalues --- 0.43371 0.44068 0.46135 0.46210 0.47065 Eigenvalues --- 0.47214 0.47390 0.47765 0.48267 0.48529 Eigenvalues --- 0.48906 0.49887 0.50305 0.51945 0.52734 Eigenvalues --- 0.53556 0.53817 0.54963 0.55964 0.60613 Eigenvalues --- 0.63998 0.67797 1.28924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.00092097D-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: 0.25645 0.74355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.854178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702088 2 9 0 -1.709369 11.024745 3.033181 3 9 0 2.316046 9.186775 -0.080001 4 8 0 1.179734 8.318072 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070234 5.349733 7 7 0 2.169862 13.016211 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571153 4.011315 12.033608 10 6 0 2.970077 12.136235 4.868192 11 6 0 0.988192 12.440467 4.307635 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255327 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821394 17 6 0 -2.169790 7.374148 8.069787 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817528 4.523238 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691521 5.673575 10.937463 23 6 0 1.888500 5.153231 10.435200 24 6 0 2.174759 5.253213 9.071245 25 6 0 1.270550 5.864701 8.222993 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219084 9.180641 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412579 10.539322 0.150876 30 6 0 -0.617436 11.000296 0.958848 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028810 12.286907 4.998406 33 1 0 0.053858 12.812392 3.921326 34 1 0 1.008405 7.866711 5.325722 35 1 0 -2.084545 8.968639 4.122042 36 1 0 -2.727061 7.230033 8.978979 37 1 0 -1.115749 6.699158 10.485759 38 1 0 0.474538 5.601375 11.993168 39 1 0 3.099666 4.850682 8.684559 40 1 0 1.485468 5.937147 7.167386 41 1 0 1.940658 8.479207 2.377247 42 1 0 0.521425 10.872238 -0.870347 43 1 0 -1.345853 11.710568 0.596878 44 1 0 -0.908389 10.830185 5.203845 45 1 0 0.195537 9.918138 6.240521 46 1 0 -0.401523 6.452382 3.719468 47 1 0 -2.168094 6.508994 3.625463 48 1 0 -1.191314 7.382891 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380010 3.414400 5.618627 3.009327 0.000000 6 N 6.192342 4.683677 5.747300 3.118036 1.348478 7 N 7.487631 4.518332 5.757470 4.808681 2.185640 8 N 2.551289 5.224851 7.397066 2.801742 4.519864 9 N 9.329232 12.572980 13.232544 9.015957 10.429894 10 C 7.357270 5.147805 5.797559 4.234681 2.076074 11 C 6.301035 3.302323 5.621482 4.130543 1.343359 12 C 3.965780 2.907140 5.890828 2.415276 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237488 9.477732 4.997950 5.947317 18 C 2.538716 6.272166 8.767032 4.106248 5.462211 19 C 8.172784 11.462229 12.324359 7.987083 9.424566 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625909 10.863461 6.114797 7.253300 22 C 6.060854 9.842611 11.677594 6.992804 8.189341 23 C 6.749917 10.109858 11.270392 6.778949 8.243024 24 C 6.283563 9.211691 9.961836 5.607205 7.366584 25 C 4.971300 7.901907 9.003830 4.474278 6.315886 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611921 2.346460 4.927956 4.935734 30 C 6.827427 2.344307 3.601858 4.779091 4.378073 31 C 5.525190 1.356578 4.054270 3.667802 3.344513 32 H 8.274134 6.195310 6.191494 4.912752 3.114164 33 H 6.218849 2.663354 5.854333 4.667048 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015142 36 H 2.443600 7.126575 10.551157 6.055240 6.847551 37 H 4.412084 8.637362 11.384233 6.627987 7.490583 38 H 6.755334 10.698775 12.728224 8.018047 9.043277 39 H 7.106302 9.653184 9.809857 5.776409 7.690994 40 H 4.913043 7.292619 7.985898 3.601571 5.789199 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895579 43 H 7.261580 2.556965 4.498578 5.743262 5.031819 44 H 3.697491 2.321897 6.404437 3.345359 2.051927 45 H 3.620775 3.891051 6.706747 2.572892 2.055823 46 H 4.226028 4.804993 5.412768 2.561887 5.209360 47 H 3.540352 4.577471 6.403788 3.900653 5.932791 48 H 4.648124 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682910 0.000000 9 N 9.796268 12.006425 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849830 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586494 3.289157 9.915030 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464152 10.010022 5.716712 15 C 5.695414 6.888135 3.133928 10.287080 6.729206 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448899 8.093883 2.300771 7.744608 7.703631 18 C 5.726561 7.611442 1.376269 6.844333 7.031901 19 C 8.870108 11.088810 6.465764 1.159165 9.978330 20 C 6.204460 8.280981 2.455568 5.378261 7.499943 21 C 7.201153 9.237237 3.728507 4.819447 8.454412 22 C 7.945691 10.063155 4.866929 3.500989 9.153898 23 C 7.816406 10.028663 5.071023 2.586543 8.995762 24 C 6.908117 9.155860 4.228953 3.502546 8.103961 25 C 6.045031 8.246358 2.849688 4.821681 7.312676 26 C 3.639750 4.166816 4.413383 11.320061 4.272199 27 C 4.019923 4.535686 5.173060 11.537773 4.481429 28 C 4.987108 4.958795 6.515457 12.863240 5.143184 29 C 5.577323 5.074916 7.181752 13.920876 5.598571 30 C 5.306239 4.737848 6.659901 13.749199 5.426194 31 C 4.388564 4.271640 5.337406 12.510643 4.784023 32 H 2.094071 2.144406 6.871433 10.871474 1.077299 33 H 3.224688 2.146233 6.090826 12.475554 3.139757 34 H 3.477470 5.394074 1.976846 8.150307 4.720840 35 H 5.068263 5.872972 3.315121 10.915809 6.011623 36 H 7.335359 8.951986 3.340207 7.704441 8.568943 37 H 7.587703 9.486845 4.073722 5.620266 8.821159 38 H 8.809233 10.877766 5.824968 3.481229 9.984859 39 H 7.095734 9.354211 4.862769 3.484676 8.225615 40 H 5.515351 7.699837 2.492519 5.633741 6.776360 41 H 3.965580 4.901112 4.926608 10.764102 4.542947 42 H 6.489441 5.761341 8.250320 14.929340 6.365879 43 H 6.061421 5.212369 7.413745 14.637426 6.087082 44 H 3.281489 3.902383 3.765423 10.639970 4.106206 45 H 2.609654 4.194217 2.692458 8.935614 3.808060 46 H 5.622646 7.067051 2.926143 9.532360 6.707715 47 H 6.655164 7.842921 3.442547 10.482093 7.720818 48 H 5.889255 6.796279 4.133890 11.228940 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684174 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731217 8.840061 8.887355 8.883168 9.191969 20 C 7.543065 5.242809 5.253157 4.913392 5.438835 21 C 8.522847 6.303612 6.508265 6.130713 6.727514 22 C 9.478051 7.376857 7.568551 7.321245 7.830959 23 C 9.563546 7.551229 7.590092 7.509482 7.869112 24 C 8.703823 6.694724 6.549658 6.559681 6.806535 25 C 7.658358 5.494628 5.295497 5.201496 5.506297 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633794 2.525196 3.555856 3.570380 28 C 4.588007 4.769670 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384748 3.832076 4.405577 4.702848 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077284 2.825529 3.692168 4.707532 5.891264 34 H 4.685739 2.629675 1.919822 2.489251 3.020645 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922953 5.584503 5.823650 4.937167 5.689683 37 H 8.692434 6.476405 6.810655 6.305108 7.012927 38 H 10.300701 8.246711 8.533922 8.253621 8.808247 39 H 9.012248 7.143688 6.881399 7.027708 7.141101 40 H 7.121701 4.993679 4.564473 4.567913 4.731881 41 H 4.508345 3.890295 2.720842 3.782160 3.658524 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910449 8.509877 12.909591 9.522334 30 C 5.827312 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432963 7.716138 32 H 7.052053 8.484765 7.715496 10.082924 8.017576 33 H 5.477830 7.192276 7.023138 11.447389 8.015579 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809291 44 H 3.046476 4.663577 4.600960 9.540948 5.745949 45 H 2.627853 3.925923 3.451819 7.858090 4.312727 46 H 2.745332 4.785571 4.143136 8.473790 5.016501 47 H 2.699556 4.527749 4.395855 9.378599 5.559728 48 H 3.427598 5.714354 5.376027 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006738 7.895923 6.684612 27 C 8.710157 9.624333 9.379915 8.153305 7.059981 28 C 10.087066 11.005988 10.743994 9.499086 8.426177 29 C 10.820697 11.836544 11.702804 10.517661 9.367351 30 C 10.277192 11.386839 11.413550 10.326485 9.094319 31 C 8.920616 10.049479 10.131261 9.093675 7.833732 32 H 8.930957 9.494528 9.221116 8.336569 7.697447 33 H 8.978465 10.029731 10.220528 9.389412 8.261664 34 H 5.155890 6.033399 5.851864 4.713777 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717537 7.434477 6.438745 42 H 11.895451 12.902691 12.743286 11.538726 10.407951 43 H 10.986010 12.145941 12.257744 11.220830 9.958783 44 H 6.703891 7.875577 8.210814 7.454207 6.206373 45 H 5.301615 6.350085 6.570068 5.804467 4.638555 46 H 6.367071 7.341712 7.213394 6.059435 4.839724 47 H 6.751953 7.895611 8.041552 7.077704 5.777254 48 H 7.782840 8.869977 8.853388 7.735732 6.466110 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156700 5.741491 6.295214 6.289753 33 H 3.372156 4.275026 4.701516 4.417219 3.537034 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321526 9.153161 10.512187 11.130699 10.464710 38 H 10.034539 10.649924 12.032402 12.830707 12.332761 39 H 8.115943 8.191270 9.489116 10.602114 10.550887 40 H 5.859802 6.114933 7.462983 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040382 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363592 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760226 9.330527 8.029701 5.263588 5.198598 37 H 9.090245 9.370191 9.046071 5.700982 6.825395 38 H 10.980987 10.308050 10.831914 7.061983 8.935436 39 H 9.390443 8.351556 9.764945 4.975098 8.040534 40 H 7.078899 7.175829 7.736627 2.709711 5.586507 41 H 3.358034 5.072419 4.971990 3.152420 4.414308 42 H 3.376654 6.981784 5.190660 6.903739 5.944638 43 H 2.129093 6.970840 3.771626 6.532972 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352683 7.436747 6.379486 2.562864 3.053879 47 H 4.501120 8.583174 6.690100 3.850249 2.510663 48 H 3.199862 7.605613 5.764092 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143835 7.368289 5.441939 42 H 10.992159 12.208853 13.901591 11.584589 9.481015 43 H 9.604299 11.088605 13.058005 11.499185 9.193495 44 H 5.524519 6.708726 8.680314 7.995895 5.790325 45 H 4.823551 5.486652 7.197585 6.331382 4.286174 46 H 5.803044 6.808356 8.363361 6.282985 3.964131 47 H 5.430698 6.943145 8.821891 7.489576 5.120619 48 H 6.718801 8.075276 9.859768 7.988815 5.621838 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187960 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458114745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059709052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2359. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2359. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000051 0.000003418 0.000000994 2 9 0.000002095 0.000002997 0.000001344 3 9 -0.000001102 -0.000000838 -0.000000520 4 8 -0.000000564 -0.000000723 -0.000000344 5 7 0.000002986 -0.000000647 0.000000435 6 7 0.000002930 -0.000002390 -0.000000004 7 7 0.000004706 -0.000001849 0.000000564 8 7 -0.000001012 0.000000648 -0.000000040 9 7 -0.000002963 -0.000005506 -0.000002283 10 6 0.000004010 -0.000002825 0.000000057 11 6 0.000004161 -0.000000472 0.000000815 12 6 0.000002009 0.000000400 0.000000567 13 6 0.000000279 0.000000645 0.000000228 14 6 -0.000000599 0.000002142 0.000000486 15 6 -0.000002348 0.000002364 0.000000158 16 6 -0.000000651 0.000001967 0.000000412 17 6 -0.000000435 0.000002212 0.000000548 18 6 -0.000000935 0.000000777 0.000000055 19 6 -0.000002672 -0.000004401 -0.000001947 20 6 -0.000001372 -0.000000554 -0.000000465 21 6 -0.000001011 -0.000000593 -0.000000429 22 6 -0.000001445 -0.000001852 -0.000000879 23 6 -0.000002179 -0.000003136 -0.000001400 24 6 -0.000002555 -0.000003093 -0.000001508 25 6 -0.000002145 -0.000001820 -0.000001016 26 6 0.000000355 0.000000900 0.000000321 27 6 -0.000000451 -0.000000110 -0.000000071 28 6 -0.000000319 0.000000116 -0.000000040 29 6 0.000000493 0.000001344 0.000000492 30 6 0.000001302 0.000002294 0.000001040 31 6 0.000001258 0.000002043 0.000000894 32 1 0.000004212 -0.000004168 -0.000000260 33 1 0.000004477 0.000000727 0.000001247 34 1 -0.000000804 -0.000000750 -0.000000400 35 1 0.000000063 0.000003147 0.000000950 36 1 -0.000000295 0.000002614 0.000000700 37 1 -0.000000386 0.000000352 0.000000014 38 1 -0.000001152 -0.000001887 -0.000000818 39 1 -0.000003156 -0.000004064 -0.000001919 40 1 -0.000002411 -0.000001793 -0.000001083 41 1 -0.000001100 -0.000001044 -0.000000565 42 1 0.000000566 0.000001461 0.000000543 43 1 0.000002038 0.000003231 0.000001413 44 1 0.000002594 0.000001503 0.000001039 45 1 0.000001883 -0.000000051 0.000000426 46 1 -0.000002992 0.000001311 -0.000000298 47 1 -0.000002959 0.000003387 0.000000322 48 1 -0.000002351 0.000002563 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005506 RMS 0.000001875 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 0.000000014 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= -3.87D-11 DEPred=-2.85D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00230 0.00298 0.00345 0.00650 Eigenvalues --- 0.00867 0.01156 0.01414 0.01691 0.01795 Eigenvalues --- 0.01860 0.01876 0.01940 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02240 Eigenvalues --- 0.02253 0.02260 0.02268 0.02281 0.02293 Eigenvalues --- 0.02305 0.02312 0.02323 0.02354 0.02514 Eigenvalues --- 0.02637 0.02716 0.03780 0.03821 0.04583 Eigenvalues --- 0.04986 0.05072 0.05386 0.05448 0.05587 Eigenvalues --- 0.05711 0.05942 0.05975 0.06530 0.06814 Eigenvalues --- 0.07749 0.07884 0.08196 0.09615 0.12887 Eigenvalues --- 0.14943 0.15589 0.15866 0.15909 0.15990 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16045 0.16087 0.16196 0.16620 0.17464 Eigenvalues --- 0.19153 0.19377 0.21286 0.22044 0.22264 Eigenvalues --- 0.22879 0.22900 0.23281 0.23861 0.24235 Eigenvalues --- 0.24584 0.24801 0.24974 0.24987 0.25096 Eigenvalues --- 0.25160 0.25718 0.25937 0.25992 0.27129 Eigenvalues --- 0.29538 0.30290 0.30743 0.31403 0.32515 Eigenvalues --- 0.33541 0.34272 0.34641 0.34963 0.35038 Eigenvalues --- 0.35084 0.35182 0.35347 0.35858 0.35951 Eigenvalues --- 0.35968 0.36008 0.36033 0.36054 0.36177 Eigenvalues --- 0.36466 0.36478 0.36627 0.36972 0.38633 Eigenvalues --- 0.39345 0.40645 0.41518 0.42610 0.42918 Eigenvalues --- 0.43268 0.43965 0.46122 0.46234 0.46959 Eigenvalues --- 0.47237 0.47420 0.47773 0.48259 0.48392 Eigenvalues --- 0.48886 0.49651 0.50273 0.51964 0.52609 Eigenvalues --- 0.53572 0.53792 0.54943 0.55986 0.60652 Eigenvalues --- 0.63793 0.67802 1.28805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.15714527D-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= 1.91286217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22531 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 -0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 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0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.731138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099849 6.702090 2 9 0 -1.709372 11.024740 3.033177 3 9 0 2.316054 9.186781 -0.079998 4 8 0 1.179737 8.318075 4.482422 5 7 0 1.080715 11.283620 4.984207 6 7 0 2.361048 11.070242 5.349737 7 7 0 2.169851 13.016218 4.216803 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571149 4.011302 12.033604 10 6 0 2.970068 12.136246 4.868196 11 6 0 0.988183 12.440470 4.307634 12 6 0 0.046264 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255438 8.315254 4.392886 15 6 0 -1.255319 7.085040 3.484849 16 6 0 -1.424479 7.891936 5.821393 17 6 0 -2.169786 7.374156 8.069789 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817524 4.523228 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202972 6.285375 10.081254 22 6 0 0.691530 5.673591 10.937466 23 6 0 1.888498 5.153224 10.435197 24 6 0 2.174747 5.253187 9.071239 25 6 0 1.270540 5.864679 8.222988 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219088 9.180644 1.990401 28 6 0 1.312085 9.638370 0.689192 29 6 0 0.412581 10.539322 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028800 12.286921 4.998413 33 1 0 0.053849 12.812391 3.921323 34 1 0 1.008407 7.866713 5.325723 35 1 0 -2.084544 8.968634 4.122038 36 1 0 -2.727056 7.230044 8.978983 37 1 0 -1.115728 6.699195 10.485765 38 1 0 0.474556 5.601406 11.993173 39 1 0 3.099645 4.850639 8.684550 40 1 0 1.485449 5.937110 7.167378 41 1 0 1.940664 8.479212 2.377250 42 1 0 0.521428 10.872238 -0.870347 43 1 0 -1.345854 11.710564 0.596875 44 1 0 -0.908394 10.830183 5.203843 45 1 0 0.195533 9.918139 6.240521 46 1 0 -0.401515 6.452381 3.719472 47 1 0 -2.168085 6.508988 3.625462 48 1 0 -1.191305 7.382885 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414400 5.618627 3.009327 0.000000 6 N 6.192332 4.683678 5.747301 3.118037 1.348478 7 N 7.487620 4.518332 5.757470 4.808682 2.185639 8 N 2.551289 5.224851 7.397066 2.801743 4.519867 9 N 9.329231 12.572983 13.232543 9.015958 10.429902 10 C 7.357259 5.147805 5.797560 4.234682 2.076074 11 C 6.301024 3.302323 5.621481 4.130542 1.343359 12 C 3.965771 2.907140 5.890828 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997948 5.947309 18 C 2.538716 6.272164 8.767031 4.106247 5.462209 19 C 8.172784 11.462231 12.324358 7.987083 9.424573 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625903 10.863456 6.114791 7.253288 22 C 6.060854 9.842606 11.677589 6.992798 8.189333 23 C 6.749917 10.109860 11.270391 6.778949 8.243031 24 C 6.283562 9.211698 9.961840 5.607212 7.366604 25 C 4.971299 7.901914 9.003834 4.474286 6.315905 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605164 29 C 7.736381 3.611921 2.346460 4.927956 4.935734 30 C 6.827423 2.344306 3.601858 4.779091 4.378073 31 C 5.525186 1.356578 4.054270 3.667802 3.344513 32 H 8.274124 6.195310 6.191496 4.912753 3.114164 33 H 6.218838 2.663353 5.854330 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055237 6.847542 37 H 4.412085 8.637350 11.384224 6.627975 7.490558 38 H 6.755335 10.698767 12.728216 8.018039 9.043262 39 H 7.106301 9.653196 9.809865 5.776421 7.691025 40 H 4.913041 7.292632 7.985908 3.601589 5.789232 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261576 2.556965 4.498578 5.743262 5.031819 44 H 3.697480 2.321898 6.404437 3.345359 2.051927 45 H 3.620765 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209361 47 H 3.540361 4.577470 6.403789 3.900653 5.932791 48 H 4.648130 3.726064 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796278 12.006436 7.607504 0.000000 10 C 1.318768 1.356101 6.142733 10.849842 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416958 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729207 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093874 2.300771 7.744608 7.703622 18 C 5.726559 7.611440 1.376269 6.844332 7.031899 19 C 8.870117 11.088820 6.465763 1.159165 9.978340 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201139 9.237224 3.728505 4.819447 8.454397 22 C 7.945681 10.063146 4.866928 3.500989 9.153888 23 C 7.816413 10.028671 5.071023 2.586543 8.995770 24 C 6.908141 9.155884 4.228954 3.502546 8.103986 25 C 6.045054 8.246380 2.849689 4.821681 7.312700 26 C 3.639751 4.166816 4.413383 11.320062 4.272200 27 C 4.019924 4.535685 5.173060 11.537773 4.481430 28 C 4.987109 4.958795 6.515457 12.863240 5.143186 29 C 5.577324 5.074915 7.181752 13.920877 5.598572 30 C 5.306240 4.737848 6.659901 13.749200 5.426195 31 C 4.388565 4.271639 5.337407 12.510645 4.784024 32 H 2.094071 2.144407 6.871437 10.871487 1.077299 33 H 3.224688 2.146233 6.090828 12.475563 3.139757 34 H 3.477473 5.394076 1.976847 8.150308 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335349 8.951975 3.340207 7.704440 8.568932 37 H 7.587675 9.486817 4.073720 5.620266 8.821130 38 H 8.809215 10.877747 5.824966 3.481229 9.984839 39 H 7.095771 9.354248 4.862770 3.484676 8.225656 40 H 5.515391 7.699874 2.492521 5.633741 6.776401 41 H 3.965582 4.901112 4.926608 10.764102 4.542948 42 H 6.489442 5.761341 8.250321 14.929340 6.365881 43 H 6.061421 5.212369 7.413745 14.637429 6.087082 44 H 3.281489 3.902383 3.765425 10.639976 4.106206 45 H 2.609654 4.194217 2.692461 8.935621 3.808059 46 H 5.622648 7.067051 2.926138 9.532351 6.707717 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889256 6.796279 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643581 4.773657 3.904013 4.684177 18 C 6.702762 4.262980 4.240910 3.657028 4.327068 19 C 10.731226 8.840067 8.887356 8.883167 9.191963 20 C 7.543067 5.242809 5.253157 4.913391 5.438832 21 C 8.522835 6.303602 6.508259 6.130712 6.727514 22 C 9.478044 7.376850 7.568547 7.321243 7.830958 23 C 9.563553 7.551233 7.590093 7.509481 7.869107 24 C 8.703843 6.694738 6.549665 6.559681 6.806525 25 C 7.658377 5.494643 5.295505 5.201497 5.506288 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588006 4.769670 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891263 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922943 5.584495 5.823646 4.937168 5.689687 37 H 8.692409 6.476385 6.810644 6.305105 7.012930 38 H 10.300685 8.246700 8.533914 8.253619 8.808247 39 H 9.012280 7.143710 6.881410 7.027709 7.141089 40 H 7.121734 4.993705 4.564488 4.567914 4.731868 41 H 4.508344 3.890295 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522334 30 C 5.827312 8.131677 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484756 7.715494 10.082935 8.017577 33 H 5.477827 7.192268 7.023136 11.447397 8.015580 34 H 2.482993 4.227697 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850897 7.107879 6.276026 9.815106 6.929824 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471760 8.679155 8.599748 13.561370 9.809290 44 H 3.046474 4.663569 4.600958 9.540953 5.745950 45 H 2.627852 3.925914 3.451817 7.858096 4.312728 46 H 2.745332 4.785573 4.143134 8.473782 5.016496 47 H 2.699557 4.527755 4.395855 9.378592 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055805 9.006738 7.895929 6.684619 27 C 8.710151 9.624329 9.379915 8.153310 7.059987 28 C 10.087061 11.005983 10.743994 9.499090 8.426182 29 C 10.820691 11.836539 11.702805 10.517667 9.367356 30 C 10.277186 11.386834 11.413551 10.326491 9.094325 31 C 8.920610 10.049475 10.131262 9.093682 7.833739 32 H 8.930942 9.494517 9.221125 8.336596 7.697472 33 H 8.978454 10.029724 10.220535 9.389430 8.261681 34 H 5.155884 6.033395 5.851864 4.713784 3.531430 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292151 9.094456 8.717536 7.434482 6.438750 42 H 11.895446 12.902686 12.743286 11.538731 10.407956 43 H 10.986004 12.145937 12.257745 11.220837 9.958789 44 H 6.703882 7.875571 8.210818 7.454220 6.206386 45 H 5.301604 6.350078 6.570073 5.804483 4.638573 46 H 6.367070 7.341709 7.213386 6.059423 4.839713 47 H 6.751957 7.895612 8.041546 7.077691 5.777242 48 H 7.782840 8.869975 8.853382 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295216 6.289755 33 H 3.372154 4.275024 4.701514 4.417216 3.537031 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235223 8.259368 9.530756 9.937007 9.109768 37 H 8.321515 9.153151 10.512177 11.130689 10.464699 38 H 10.034531 10.649917 12.032395 12.830699 12.332753 39 H 8.115954 8.191280 9.489125 10.602123 10.550898 40 H 5.859815 6.114945 7.462993 8.459474 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800939 7.010852 4.403122 3.497060 0.000000 36 H 7.760223 9.330516 8.029692 5.263586 5.198599 37 H 9.090234 9.370160 9.046048 5.700972 6.825392 38 H 10.980979 10.308028 10.831900 7.061976 8.935434 39 H 9.390454 8.351600 9.764973 4.975108 8.040536 40 H 7.078911 7.175872 7.736656 2.709729 5.586509 41 H 3.358034 5.072421 4.971988 3.152420 4.414308 42 H 3.376654 6.981786 5.190658 6.903739 5.944637 43 H 2.129093 6.970841 3.771624 6.532973 4.526656 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388717 3.253964 46 H 4.352685 7.436750 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605615 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846356 10.143827 7.368298 5.441951 42 H 10.992157 12.208843 13.901583 11.584598 9.481026 43 H 9.604296 11.088594 13.057998 11.499196 9.193506 44 H 5.524510 6.708707 8.680303 7.995915 5.790347 45 H 4.823541 5.486630 7.197572 6.331406 4.286203 46 H 5.803047 6.808358 8.363360 6.282969 3.964113 47 H 5.430705 6.943154 8.821896 7.489558 5.120598 48 H 6.718804 8.075278 9.859767 7.988803 5.621826 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187962 4.650316 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458760471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060354758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3547. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2612 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000078 0.000003392 0.000000996 2 9 0.000002028 0.000003038 0.000001389 3 9 -0.000001160 -0.000000815 -0.000000477 4 8 -0.000000563 -0.000000726 -0.000000354 5 7 0.000003163 -0.000000804 0.000000465 6 7 0.000002920 -0.000002237 0.000000001 7 7 0.000004853 -0.000001725 0.000000518 8 7 -0.000001057 0.000000701 -0.000000090 9 7 -0.000003036 -0.000005446 -0.000002349 10 6 0.000003929 -0.000003045 0.000000082 11 6 0.000004072 -0.000000412 0.000000859 12 6 0.000001971 0.000000362 0.000000569 13 6 0.000000273 0.000000622 0.000000281 14 6 -0.000000615 0.000002103 0.000000499 15 6 -0.000002328 0.000002380 0.000000178 16 6 -0.000000526 0.000001919 0.000000490 17 6 -0.000000486 0.000002224 0.000000556 18 6 -0.000000939 0.000000801 -0.000000034 19 6 -0.000002500 -0.000004527 -0.000001790 20 6 -0.000001356 -0.000000566 -0.000000481 21 6 -0.000001031 -0.000000614 -0.000000371 22 6 -0.000001464 -0.000001871 -0.000000872 23 6 -0.000002252 -0.000003081 -0.000001475 24 6 -0.000002534 -0.000003068 -0.000001511 25 6 -0.000002112 -0.000001812 -0.000001043 26 6 0.000000466 0.000000792 0.000000389 27 6 -0.000000371 -0.000000114 -0.000000214 28 6 -0.000000372 0.000000136 0.000000008 29 6 0.000000587 0.000001269 0.000000498 30 6 0.000001361 0.000002319 0.000000877 31 6 0.000001177 0.000002103 0.000000922 32 1 0.000004203 -0.000004145 -0.000000279 33 1 0.000004403 0.000000756 0.000001219 34 1 -0.000000813 -0.000000741 -0.000000408 35 1 0.000000044 0.000003168 0.000000938 36 1 -0.000000303 0.000002618 0.000000711 37 1 -0.000000414 0.000000326 0.000000010 38 1 -0.000001162 -0.000001913 -0.000000819 39 1 -0.000003142 -0.000004038 -0.000001913 40 1 -0.000002406 -0.000001763 -0.000001079 41 1 -0.000001126 -0.000001034 -0.000000567 42 1 0.000000547 0.000001461 0.000000575 43 1 0.000002019 0.000003247 0.000001422 44 1 0.000002561 0.000001526 0.000001030 45 1 0.000001888 -0.000000040 0.000000408 46 1 -0.000002998 0.000001317 -0.000000296 47 1 -0.000002966 0.000003384 0.000000321 48 1 -0.000002356 0.000002573 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005446 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000039 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= 4.18D-11 DEPred=-1.73D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00213 0.00309 0.00351 0.00652 Eigenvalues --- 0.00871 0.01160 0.01417 0.01691 0.01797 Eigenvalues --- 0.01863 0.01884 0.01940 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02242 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02292 Eigenvalues --- 0.02304 0.02312 0.02323 0.02357 0.02525 Eigenvalues --- 0.02643 0.02744 0.03777 0.03822 0.04595 Eigenvalues --- 0.05003 0.05097 0.05422 0.05454 0.05589 Eigenvalues --- 0.05711 0.05922 0.06037 0.06529 0.06888 Eigenvalues --- 0.07770 0.08109 0.08198 0.09626 0.12892 Eigenvalues --- 0.15109 0.15580 0.15874 0.15910 0.15988 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16046 0.16088 0.16198 0.16615 0.17445 Eigenvalues --- 0.19160 0.19379 0.21375 0.22045 0.22237 Eigenvalues --- 0.22869 0.22915 0.23305 0.23870 0.24256 Eigenvalues --- 0.24599 0.24803 0.24983 0.24991 0.25107 Eigenvalues --- 0.25182 0.25739 0.25981 0.26065 0.27104 Eigenvalues --- 0.29527 0.30336 0.30742 0.31520 0.32564 Eigenvalues --- 0.33504 0.34190 0.34665 0.34962 0.35041 Eigenvalues --- 0.35083 0.35193 0.35350 0.35861 0.35951 Eigenvalues --- 0.35976 0.36008 0.36032 0.36058 0.36187 Eigenvalues --- 0.36464 0.36478 0.36621 0.36983 0.38611 Eigenvalues --- 0.39349 0.40664 0.41585 0.42624 0.42920 Eigenvalues --- 0.43311 0.44030 0.46121 0.46207 0.47016 Eigenvalues --- 0.47244 0.47434 0.47813 0.48265 0.48501 Eigenvalues --- 0.48907 0.49755 0.50292 0.51970 0.52686 Eigenvalues --- 0.53562 0.53818 0.54965 0.55980 0.60635 Eigenvalues --- 0.63922 0.67760 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.54580806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47073300D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -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 0.000410 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.237265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901382 8.099788 6.702070 2 9 0 -1.709349 11.024770 3.033205 3 9 0 2.316014 9.186762 -0.080022 4 8 0 1.179724 8.318042 4.482401 5 7 0 1.080754 11.283592 4.984201 6 7 0 2.361093 11.070185 5.349690 7 7 0 2.169896 13.016188 4.216802 8 7 0 -0.477957 7.325387 6.511310 9 7 0 3.571170 4.011388 12.033641 10 6 0 2.970118 12.136187 4.868152 11 6 0 0.988220 12.440459 4.307659 12 6 0 0.046293 10.312469 5.238153 13 6 0 0.063993 9.133613 4.235427 14 6 0 -1.255450 8.315264 4.392889 15 6 0 -1.255363 7.085059 3.484839 16 6 0 -1.424486 7.891933 5.821392 17 6 0 -2.169812 7.374099 8.069770 18 6 0 -0.875858 7.028282 7.794868 19 6 0 2.817540 4.523294 11.316943 20 6 0 0.070056 6.386977 8.713329 21 6 0 -0.203029 6.285288 10.081240 22 6 0 0.691480 5.673525 10.937460 23 6 0 1.888507 5.153268 10.435217 24 6 0 2.174806 5.253319 9.071276 25 6 0 1.270591 5.864789 8.223017 26 6 0 0.188448 9.632092 2.808211 27 6 0 1.219068 9.180628 1.990387 28 6 0 1.312060 9.638363 0.689181 29 6 0 0.412568 10.539335 0.150880 30 6 0 -0.617433 11.000319 0.958863 31 6 0 -0.707415 10.540694 2.257252 32 1 0 4.028856 12.286842 4.998338 33 1 0 0.053881 12.812403 3.921382 34 1 0 1.008400 7.866691 5.325709 35 1 0 -2.084548 8.968660 4.122056 36 1 0 -2.727091 7.229967 8.978955 37 1 0 -1.115833 6.699018 10.485735 38 1 0 0.474465 5.601271 11.993154 39 1 0 3.099749 4.850856 8.684606 40 1 0 1.485542 5.937287 7.167420 41 1 0 1.940634 8.479181 2.377222 42 1 0 0.521411 10.872256 -0.870342 43 1 0 -1.345842 11.710605 0.596904 44 1 0 -0.908358 10.830180 5.203861 45 1 0 0.195570 9.918116 6.240521 46 1 0 -0.401564 6.452385 3.719442 47 1 0 -2.168135 6.509019 3.625459 48 1 0 -1.191361 7.382916 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841181 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650805 4.215838 4.781373 0.000000 5 N 5.380063 3.414389 5.618623 3.009333 0.000000 6 N 6.192401 4.683660 5.747268 3.118031 1.348478 7 N 7.487683 4.518317 5.757478 4.808696 2.185639 8 N 2.551289 5.224843 7.397070 2.801739 4.519849 9 N 9.329233 12.572958 13.232564 9.015959 10.429848 10 C 7.357328 5.147785 5.797533 4.234684 2.076073 11 C 6.301082 3.302316 5.621506 4.130561 1.343359 12 C 3.965829 2.907138 5.890826 2.415278 1.441416 13 C 3.993315 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065321 5.789801 2.436820 3.823411 15 C 3.753615 3.991416 5.466271 2.906033 5.033210 16 C 1.732056 4.203547 7.105956 2.959118 4.298891 17 C 1.712432 6.237501 9.477737 4.997963 5.947356 18 C 2.538716 6.272165 8.767039 4.106256 5.462219 19 C 8.172786 11.462209 12.324377 7.987085 9.424525 20 C 3.975968 7.545808 9.497691 4.781331 6.237366 21 C 4.689596 8.625920 10.863488 6.114826 7.253340 22 C 6.060853 9.842614 11.677622 6.992828 8.189364 23 C 6.749919 10.109841 11.270408 6.778952 8.242992 24 C 6.283566 9.211656 9.961836 5.607182 7.366500 25 C 4.971304 7.901874 9.003825 4.474251 6.315805 26 C 5.201648 2.364701 3.614795 2.347822 2.873777 27 C 6.351872 3.614409 2.343058 2.637374 3.661217 28 C 7.501676 4.067615 1.342959 4.018617 4.605158 29 C 7.736391 3.611922 2.346460 4.927956 4.935725 30 C 6.827439 2.344307 3.601858 4.779090 4.378062 31 C 5.525207 1.356578 4.054270 3.667801 3.344503 32 H 8.274196 6.195287 6.191451 4.912750 3.114164 33 H 6.218886 2.663358 5.854380 4.667071 2.126339 34 H 4.151517 4.755544 5.716150 0.971719 3.434686 35 H 2.842292 2.356684 6.088512 3.347928 4.015139 36 H 2.443598 7.126589 10.551162 6.055255 6.847599 37 H 4.412081 8.637395 11.384272 6.628034 7.490673 38 H 6.755332 10.698789 12.728261 8.018083 9.043328 39 H 7.106305 9.653133 9.809843 5.776366 7.690867 40 H 4.913050 7.292568 7.985874 3.601506 5.789065 41 H 6.503335 4.498079 2.584498 2.244265 3.924341 42 H 8.760337 4.498581 2.585749 5.967349 5.895570 43 H 7.261595 2.556965 4.498578 5.743262 5.031807 44 H 3.697541 2.321896 6.404438 3.345360 2.051926 45 H 3.620836 3.891051 6.706745 2.572894 2.055825 46 H 4.226002 4.804990 5.412760 2.561886 5.209362 47 H 3.540301 4.577473 6.403788 3.900651 5.932791 48 H 4.648094 3.726059 4.680297 3.266283 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840773 6.682897 0.000000 9 N 9.796230 12.006372 7.607507 0.000000 10 C 1.318768 1.356102 6.142719 10.849787 0.000000 11 C 2.201876 1.317602 5.759316 11.722273 2.081982 12 C 2.438211 3.586494 3.289138 9.914991 3.465775 13 C 3.204460 4.416963 2.956862 9.967428 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695406 6.888138 3.133950 10.287123 6.729200 16 C 4.965320 6.461600 1.301106 8.866073 6.183438 17 C 6.448953 8.093923 2.300771 7.744610 7.703682 18 C 5.726581 7.611451 1.376270 6.844334 7.031919 19 C 8.870076 11.088764 6.465766 1.159165 9.978293 20 C 6.204463 8.280973 2.455569 5.378262 7.499944 21 C 7.201218 9.237284 3.728511 4.819447 8.454476 22 C 7.945737 10.063183 4.866933 3.500989 9.153944 23 C 7.816383 10.028627 5.071026 2.586543 8.995736 24 C 6.908027 9.155767 4.228953 3.502547 8.103867 25 C 6.044945 8.246273 2.849686 4.821682 7.312589 26 C 3.639728 4.166818 4.413380 11.320057 4.272182 27 C 4.019896 4.535694 5.173061 11.537781 4.481410 28 C 4.987076 4.958799 6.515459 12.863250 5.143158 29 C 5.577291 5.074911 7.181752 13.920879 5.598540 30 C 5.306210 4.737837 6.659899 13.749192 5.426164 31 C 4.388539 4.271630 5.337402 12.510632 4.783999 32 H 2.094071 2.144406 6.871426 10.871435 1.077299 33 H 3.224688 2.146234 6.090807 12.475494 3.139757 34 H 3.477460 5.394076 1.976845 8.150307 4.720836 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335425 8.952035 3.340207 7.704443 8.569007 37 H 7.587824 9.486947 4.073730 5.620264 8.821283 38 H 8.809314 10.877828 5.824973 3.481228 9.984943 39 H 7.095586 9.354066 4.862767 3.484678 8.225460 40 H 5.515196 7.699696 2.492515 5.633741 6.776206 41 H 3.965558 4.901127 4.926612 10.764119 4.542936 42 H 6.489407 5.761335 8.250322 14.929345 6.365846 43 H 6.061392 5.212352 7.413741 14.637415 6.087050 44 H 3.281491 3.902379 3.765401 10.639925 4.106206 45 H 2.609662 4.194216 2.692436 8.935567 3.808064 46 H 5.622639 7.067056 2.926174 9.532418 6.707711 47 H 6.655158 7.842924 3.442571 10.482143 7.720813 48 H 5.889243 6.796281 4.133910 11.228987 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696654 2.529395 1.560583 0.000000 15 C 5.864385 3.896741 2.549638 1.529038 0.000000 16 C 5.366715 2.891774 2.504521 1.499468 2.477727 17 C 7.056532 4.643619 4.773674 3.904011 4.684160 18 C 6.702766 4.262985 4.240915 3.657031 4.327077 19 C 10.731169 8.840025 8.887347 8.883176 9.192009 20 C 7.543050 5.242795 5.253156 4.913395 5.438856 21 C 8.522878 6.303637 6.508286 6.130721 6.727522 22 C 9.478065 7.376867 7.568566 7.321252 7.830976 23 C 9.563506 7.551198 7.590085 7.509488 7.869148 24 C 8.703736 6.694655 6.549630 6.559685 6.806586 25 C 7.658277 5.494559 5.295467 5.201499 5.506345 26 C 3.282516 2.527398 1.516877 2.515965 3.004961 27 C 4.006188 3.633793 2.525196 3.555856 3.570379 28 C 4.588028 4.769668 3.793192 4.696824 4.574574 29 C 4.607001 5.105485 4.333715 5.071826 5.082253 30 C 3.983285 4.384746 3.832076 4.405578 4.702847 31 C 3.269321 3.083169 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122990 6.638064 7.567840 33 H 1.077285 2.825529 3.692185 4.707540 5.891278 34 H 4.685743 2.629666 1.919820 2.489255 3.020658 35 H 4.640015 2.755354 2.157844 1.089808 2.154425 36 H 7.922990 5.584539 5.823665 4.937165 5.689665 37 H 8.692514 6.476471 6.810697 6.305118 7.012919 38 H 10.300742 8.246743 8.533948 8.253630 8.808255 39 H 9.012120 7.143588 6.881353 7.027711 7.141165 40 H 7.121574 4.993569 4.564415 4.567914 4.731949 41 H 4.508371 3.890296 2.720843 3.782160 3.658522 42 H 5.430365 6.152464 5.413039 6.115312 6.038824 43 H 4.444123 5.043215 4.676256 5.093723 5.453809 44 H 2.644464 1.086535 2.182126 2.665137 4.135381 45 H 3.275128 1.087446 2.157118 2.844000 4.210130 46 H 6.175317 4.172208 2.769832 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804466 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598856 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219099 0.000000 21 C 4.713764 3.016581 2.496445 3.708830 1.398606 22 C 5.964293 4.393471 3.764014 2.446869 2.417011 23 C 6.305838 5.195901 4.257797 1.427379 2.791720 24 C 5.520772 4.937249 3.753167 2.447257 2.417288 25 C 4.140115 3.760037 2.478764 3.710126 1.397988 26 C 3.835228 6.192247 5.725322 10.266960 6.739080 27 C 4.829671 7.190755 6.535542 10.546589 7.370391 28 C 6.072751 8.468968 7.879740 11.890321 8.746487 29 C 6.522133 8.910456 8.509882 12.909594 9.522338 30 C 5.827314 8.131688 7.910425 12.690182 9.049160 31 C 4.498135 6.778738 6.559771 11.432953 7.716136 32 H 7.052063 8.484823 7.715520 10.082893 8.017584 33 H 5.477831 7.192293 7.023130 11.447334 8.015555 34 H 2.482997 4.227712 3.217158 7.095504 3.813923 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598121 2.933465 37 H 4.824355 2.720936 2.721538 4.571226 2.155255 38 H 6.851554 5.052531 4.635229 2.666326 3.396784 39 H 6.157503 5.874781 4.619336 2.667609 3.396989 40 H 3.755089 4.029922 2.675849 4.581718 2.143748 41 H 4.850897 7.107888 6.276035 9.815122 6.929835 42 H 7.579456 9.970225 9.581981 13.932389 10.590949 43 H 6.471763 8.679167 8.599751 13.561358 9.809288 44 H 3.046478 4.663603 4.600956 9.540906 5.745929 45 H 2.627864 3.925965 3.451824 7.858046 4.312711 46 H 2.745335 4.785563 4.143152 8.473845 5.016534 47 H 2.699554 4.527722 4.395860 9.378645 5.559749 48 H 3.427597 5.714340 5.376035 10.151447 6.476100 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015691 9.055826 9.006735 7.895901 6.684589 27 C 8.710182 9.624357 9.379922 8.153293 7.059967 28 C 10.087090 11.006011 10.744003 9.499077 8.426166 29 C 10.820718 11.836562 11.702808 10.517648 9.367336 30 C 10.277209 11.386852 11.413546 10.326464 9.094297 31 C 8.920632 10.049490 10.131253 9.093649 7.833706 32 H 8.931035 9.494588 9.221097 8.336472 7.697360 33 H 8.978479 10.029729 10.220482 9.389328 8.261586 34 H 5.155916 6.033421 5.851865 4.713755 3.531395 35 H 6.800917 8.063124 8.378447 7.512698 6.140754 36 H 2.911759 4.236140 5.266604 5.286232 4.291458 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292186 9.094490 8.717551 7.434472 6.438736 42 H 11.895472 12.902710 12.743291 11.538715 10.407939 43 H 10.986024 12.145951 12.257736 11.220806 9.958760 44 H 6.703906 7.875578 8.210777 7.454138 6.206306 45 H 5.301645 6.350096 6.570029 5.804384 4.638472 46 H 6.367089 7.341741 7.213444 6.059503 4.839790 47 H 6.751949 7.895619 8.041593 7.077771 5.777319 48 H 7.782850 8.869997 8.853426 7.735784 6.466157 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156849 5.156671 5.741451 6.295171 6.289714 33 H 3.372187 4.275067 4.701561 4.417260 3.537066 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707922 3.937362 4.875457 4.947004 4.035574 36 H 7.235237 8.259379 9.530764 9.937016 9.109780 37 H 8.321565 9.153201 10.512225 11.130735 10.464744 38 H 10.034566 10.649958 12.032435 12.830736 12.332784 39 H 8.115905 8.191243 9.489093 10.602086 10.550851 40 H 5.859756 6.114896 7.462952 8.459430 8.282692 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444214 4.433405 5.669408 6.125090 5.452343 46 H 3.359910 3.613778 4.719052 5.486402 5.324576 47 H 3.996869 4.613470 5.525060 5.914067 5.448596 48 H 2.664277 3.040384 3.797226 4.216024 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744115 0.000000 33 H 2.917116 4.151684 0.000000 34 H 4.416983 5.363586 5.229083 0.000000 35 H 2.800942 7.010842 4.403125 3.497062 0.000000 36 H 7.760238 9.330601 8.029723 5.263603 5.198594 37 H 9.090281 9.370332 9.046128 5.701025 6.825400 38 H 10.981008 10.308153 10.831936 7.062014 8.935438 39 H 9.390401 8.351389 9.764827 4.975057 8.040529 40 H 7.078854 7.175668 7.736514 2.709643 5.586502 41 H 3.358035 5.072397 4.972031 3.152424 4.414309 42 H 3.376654 6.981736 5.190701 6.903741 5.944640 43 H 2.129093 6.970800 3.771649 6.532972 4.526660 44 H 2.967606 5.151717 2.549484 3.531441 2.453361 45 H 4.131515 4.674181 3.711520 2.388706 3.253966 46 H 4.352679 7.436740 6.379502 2.562881 3.053879 47 H 4.501122 8.583167 6.690111 3.850260 2.510664 48 H 3.199860 7.605599 5.764110 3.660778 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269018 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300704 4.942762 4.289723 0.000000 40 H 4.764342 4.284693 4.941952 2.467357 0.000000 41 H 8.181141 8.846408 10.143873 7.368268 5.441905 42 H 10.992165 12.208889 13.901620 11.584564 9.480986 43 H 9.604309 11.088637 13.058025 11.499146 9.193455 44 H 5.524550 6.708780 8.680334 7.995800 5.790226 45 H 4.823600 5.486730 7.197620 6.331266 4.286044 46 H 5.803032 6.808357 8.363381 6.283068 3.964221 47 H 5.430664 6.943113 8.821886 7.489665 5.120715 48 H 6.718782 8.075272 9.859780 7.988879 5.621901 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240349 4.710690 0.000000 45 H 4.476702 7.181987 6.118773 1.767818 0.000000 46 H 3.375700 6.438421 6.187955 4.650316 4.327089 47 H 4.724576 6.817898 6.074934 4.769783 4.903835 48 H 3.318901 5.105518 4.706287 4.427595 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390745 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2456552449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058146837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000001 -0.000027 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3038 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 -0.000000021 0.000003635 0.000001122 2 9 0.000002037 0.000002972 0.000001404 3 9 -0.000001291 -0.000000773 -0.000000396 4 8 -0.000000362 -0.000000766 -0.000000233 5 7 0.000002600 -0.000000848 0.000001169 6 7 0.000003040 -0.000002530 -0.000000505 7 7 0.000004627 -0.000001789 0.000000829 8 7 -0.000000933 0.000000702 -0.000000148 9 7 -0.000002946 -0.000005532 -0.000002310 10 6 0.000003903 -0.000002555 0.000000180 11 6 0.000004439 -0.000000888 0.000000032 12 6 0.000002128 0.000000679 0.000000642 13 6 0.000000112 0.000000608 0.000000454 14 6 -0.000000379 0.000002355 0.000000460 15 6 -0.000002490 0.000002293 0.000000132 16 6 -0.000000913 0.000001774 0.000000526 17 6 -0.000000548 0.000002158 0.000000542 18 6 -0.000000944 0.000000869 0.000000005 19 6 -0.000002871 -0.000004250 -0.000002064 20 6 -0.000001438 -0.000000535 -0.000000417 21 6 -0.000001002 -0.000000621 -0.000000208 22 6 -0.000001519 -0.000001800 -0.000000916 23 6 -0.000002005 -0.000003240 -0.000001295 24 6 -0.000002698 -0.000003032 -0.000001592 25 6 -0.000001830 -0.000001991 -0.000001092 26 6 0.000000486 0.000000842 0.000000319 27 6 -0.000000403 -0.000000211 -0.000000022 28 6 -0.000000169 0.000000145 -0.000000436 29 6 0.000000583 0.000001271 0.000000583 30 6 0.000001264 0.000002331 0.000001101 31 6 0.000001140 0.000002144 0.000000644 32 1 0.000004212 -0.000004194 -0.000000230 33 1 0.000004517 0.000000912 0.000001285 34 1 -0.000000840 -0.000000705 -0.000000512 35 1 0.000000033 0.000003126 0.000000910 36 1 -0.000000272 0.000002525 0.000000717 37 1 -0.000000362 0.000000375 0.000000013 38 1 -0.000001171 -0.000001874 -0.000000801 39 1 -0.000003125 -0.000004074 -0.000001940 40 1 -0.000002421 -0.000001812 -0.000001062 41 1 -0.000001149 -0.000001002 -0.000000489 42 1 0.000000592 0.000001451 0.000000538 43 1 0.000002019 0.000003232 0.000001439 44 1 0.000002597 0.000001475 0.000001082 45 1 0.000001885 -0.000000142 0.000000375 46 1 -0.000002940 0.000001324 -0.000000297 47 1 -0.000002884 0.000003461 0.000000333 48 1 -0.000002288 0.000002508 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005532 RMS 0.000001882 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 0.000000082 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= 3.82D-11 DEPred=-3.24D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00201 0.00285 0.00347 0.00652 Eigenvalues --- 0.00866 0.01159 0.01416 0.01691 0.01797 Eigenvalues --- 0.01861 0.01880 0.01940 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02240 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02306 0.02312 0.02324 0.02357 0.02518 Eigenvalues --- 0.02642 0.02722 0.03779 0.03825 0.04592 Eigenvalues --- 0.04989 0.05074 0.05407 0.05449 0.05590 Eigenvalues --- 0.05711 0.05969 0.06000 0.06529 0.06839 Eigenvalues --- 0.07758 0.07898 0.08194 0.09631 0.12888 Eigenvalues --- 0.15009 0.15571 0.15871 0.15909 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16042 0.16089 0.16195 0.16625 0.17462 Eigenvalues --- 0.19157 0.19403 0.21285 0.22045 0.22263 Eigenvalues --- 0.22856 0.22901 0.23245 0.23867 0.24256 Eigenvalues --- 0.24587 0.24802 0.24977 0.24986 0.25095 Eigenvalues --- 0.25157 0.25721 0.25952 0.26024 0.27135 Eigenvalues --- 0.29538 0.30264 0.30744 0.31477 0.32550 Eigenvalues --- 0.33569 0.34284 0.34615 0.34962 0.35043 Eigenvalues --- 0.35083 0.35185 0.35349 0.35859 0.35951 Eigenvalues --- 0.35973 0.36007 0.36033 0.36055 0.36186 Eigenvalues --- 0.36462 0.36479 0.36627 0.36997 0.38606 Eigenvalues --- 0.39375 0.40666 0.41500 0.42588 0.42929 Eigenvalues --- 0.43308 0.43994 0.46127 0.46241 0.47030 Eigenvalues --- 0.47222 0.47427 0.47777 0.48262 0.48433 Eigenvalues --- 0.48897 0.49737 0.50245 0.51975 0.52659 Eigenvalues --- 0.53555 0.53829 0.54942 0.55994 0.60650 Eigenvalues --- 0.63832 0.67765 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.08005250D-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: 0.43977 0.56023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 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0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.828291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099828 6.702084 2 9 0 -1.709363 11.024753 3.033187 3 9 0 2.316036 9.186768 -0.080007 4 8 0 1.179731 8.318064 4.482415 5 7 0 1.080732 11.283610 4.984204 6 7 0 2.361066 11.070220 5.349722 7 7 0 2.169874 13.016203 4.216799 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571159 4.011335 12.033616 10 6 0 2.970090 12.136221 4.868181 11 6 0 0.988202 12.440464 4.307639 12 6 0 0.046275 10.312482 5.238151 13 6 0 0.063992 9.133621 4.235430 14 6 0 -1.255444 8.315260 4.392888 15 6 0 -1.255338 7.085049 3.484848 16 6 0 -1.424483 7.891938 5.821394 17 6 0 -2.169797 7.374135 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817532 4.523254 11.316924 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202999 6.285330 10.081247 22 6 0 0.691506 5.673554 10.937461 23 6 0 1.888503 5.153241 10.435204 24 6 0 2.174775 5.253249 9.071254 25 6 0 1.270565 5.864732 8.223001 26 6 0 0.188450 9.632094 2.808212 27 6 0 1.219079 9.180636 1.990396 28 6 0 1.312074 9.638364 0.689188 29 6 0 0.412575 10.539324 0.150877 30 6 0 -0.617435 11.000302 0.958851 31 6 0 -0.707420 10.540683 2.257242 32 1 0 4.028825 12.286888 4.998388 33 1 0 0.053868 12.812395 3.921338 34 1 0 1.008402 7.866706 5.325719 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727070 7.230015 8.978973 37 1 0 -1.115778 6.699106 10.485751 38 1 0 0.474512 5.601333 11.993162 39 1 0 3.099695 4.850743 8.684574 40 1 0 1.485494 5.937198 7.167397 41 1 0 1.940650 8.479198 2.377240 42 1 0 0.521420 10.872240 -0.870347 43 1 0 -1.345849 11.710578 0.596884 44 1 0 -0.908380 10.830186 5.203849 45 1 0 0.195547 9.918133 6.240521 46 1 0 -0.401535 6.452384 3.719463 47 1 0 -2.168106 6.509002 3.625464 48 1 0 -1.191328 7.382898 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380026 3.414397 5.618626 3.009328 0.000000 6 N 6.192358 4.683673 5.747293 3.118034 1.348478 7 N 7.487646 4.518328 5.757472 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801741 4.519860 9 N 9.329233 12.572974 13.232548 9.015957 10.429881 10 C 7.357286 5.147800 5.797553 4.234681 2.076074 11 C 6.301050 3.302321 5.621487 4.130546 1.343359 12 C 3.965794 2.907140 5.890828 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753638 3.991416 5.466271 2.906033 5.033210 16 C 1.732056 4.203545 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477733 4.997954 5.947329 18 C 2.538716 6.272166 8.767033 4.106251 5.462214 19 C 8.172785 11.462224 12.324363 7.987082 9.424554 20 C 3.975968 7.545814 9.497683 4.781327 6.237374 21 C 4.689597 8.625915 10.863470 6.114807 7.253317 22 C 6.060854 9.842614 11.677602 6.992812 8.189352 23 C 6.749918 10.109854 11.270395 6.778949 8.243016 24 C 6.283564 9.211680 9.961833 5.607196 7.366556 25 C 4.971302 7.901896 9.003826 4.474267 6.315859 26 C 5.201638 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736386 3.611922 2.346460 4.927956 4.935732 30 C 6.827431 2.344307 3.601858 4.779091 4.378071 31 C 5.525196 1.356578 4.054270 3.667802 3.344510 32 H 8.274152 6.195305 6.191485 4.912751 3.114164 33 H 6.218862 2.663355 5.854343 4.667053 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126580 10.551158 6.055244 6.847566 37 H 4.412083 8.637377 11.384246 6.628004 7.490617 38 H 6.755334 10.698783 12.728236 8.018060 9.043299 39 H 7.106303 9.653166 9.809848 5.776393 7.690951 40 H 4.913046 7.292601 7.985886 3.601547 5.789152 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895577 43 H 7.261585 2.556965 4.498578 5.743262 5.031816 44 H 3.697506 2.321897 6.404437 3.345359 2.051927 45 H 3.620792 3.891051 6.706746 2.572892 2.055824 46 H 4.226021 4.804992 5.412765 2.561887 5.209360 47 H 3.540338 4.577472 6.403786 3.900652 5.932791 48 H 4.648116 3.726062 4.680294 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682906 0.000000 9 N 9.796256 12.006409 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849817 0.000000 11 C 2.201876 1.317602 5.759328 11.722312 2.081982 12 C 2.438211 3.586494 3.289153 9.915020 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888135 3.133933 10.287091 6.729204 16 C 4.965313 6.461596 1.301107 8.866071 6.183432 17 C 6.448915 8.093896 2.300771 7.744609 7.703646 18 C 5.726567 7.611446 1.376269 6.844333 7.031907 19 C 8.870098 11.088797 6.465764 1.159165 9.978319 20 C 6.204461 8.280980 2.455568 5.378261 7.499943 21 C 7.201176 9.237257 3.728509 4.819447 8.454436 22 C 7.945708 10.063168 4.866931 3.500989 9.153916 23 C 7.816399 10.028654 5.071024 2.586543 8.995754 24 C 6.908087 9.155829 4.228953 3.502546 8.103928 25 C 6.045001 8.246329 2.849687 4.821681 7.312645 26 C 3.639745 4.166816 4.413382 11.320059 4.272195 27 C 4.019917 4.535687 5.173060 11.537774 4.481425 28 C 4.987101 4.958796 6.515457 12.863242 5.143179 29 C 5.577316 5.074914 7.181752 13.920876 5.598564 30 C 5.306232 4.737845 6.659900 13.749196 5.426187 31 C 4.388558 4.271637 5.337405 12.510640 4.784017 32 H 2.094071 2.144406 6.871431 10.871461 1.077299 33 H 3.224688 2.146233 6.090822 12.475538 3.139757 34 H 3.477467 5.394074 1.976845 8.150306 4.720839 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335378 8.952002 3.340207 7.704442 8.568962 37 H 7.587746 9.486885 4.073726 5.620265 8.821204 38 H 8.809263 10.877792 5.824970 3.481229 9.984890 39 H 7.095683 9.354160 4.862768 3.484676 8.225561 40 H 5.515296 7.699787 2.492517 5.633741 6.776305 41 H 3.965575 4.901115 4.926608 10.764105 4.542945 42 H 6.489433 5.761339 8.250320 14.929340 6.365872 43 H 6.061414 5.212365 7.413744 14.637423 6.087074 44 H 3.281489 3.902382 3.765418 10.639958 4.106206 45 H 2.609656 4.194217 2.692452 8.935601 3.808060 46 H 5.622644 7.067051 2.926151 9.532375 6.707713 47 H 6.655162 7.842921 3.442553 10.482105 7.720816 48 H 5.889252 6.796279 4.133895 11.228951 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056513 4.643598 4.773664 3.904012 4.684169 18 C 6.702766 4.262984 4.240912 3.657029 4.327070 19 C 10.731204 8.840052 8.887352 8.883170 9.191979 20 C 7.543062 5.242806 5.253157 4.913393 5.438840 21 C 8.522862 6.303624 6.508274 6.130716 6.727515 22 C 9.478061 7.376864 7.568557 7.321247 7.830962 23 C 9.563535 7.551221 7.590090 7.509483 7.869121 24 C 8.703795 6.694702 6.549648 6.559681 6.806548 25 C 7.658331 5.494606 5.295486 5.201496 5.506310 26 C 3.282503 2.527399 1.516877 2.515965 3.004961 27 C 4.006170 3.633794 2.525196 3.555856 3.570379 28 C 4.588011 4.769669 3.793192 4.696824 4.574575 29 C 4.606989 5.105486 4.333715 5.071825 5.082254 30 C 3.983279 4.384747 3.832076 4.405578 4.702848 31 C 3.269316 3.083171 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825529 3.692171 4.707534 5.891267 34 H 4.685740 2.629673 1.919821 2.489251 3.020648 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922966 5.584515 5.823654 4.937167 5.689677 37 H 8.692468 6.476432 6.810671 6.305112 7.012922 38 H 10.300721 8.246726 8.533932 8.253624 8.808247 39 H 9.012204 7.143655 6.881382 7.027708 7.141119 40 H 7.121656 4.993642 4.564452 4.567912 4.731901 41 H 4.508350 3.890295 2.720842 3.782159 3.658522 42 H 5.430354 6.152466 5.413039 6.115312 6.038825 43 H 4.444123 5.043217 4.676256 5.093722 5.453810 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468964 7.879735 11.890313 8.746481 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131683 7.910424 12.690186 9.049161 31 C 4.498134 6.778731 6.559770 11.432960 7.716138 32 H 7.052055 8.484781 7.715503 10.082914 8.017578 33 H 5.477831 7.192284 7.023138 11.447375 8.015574 34 H 2.482994 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029918 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970221 9.581978 13.932384 10.590945 43 H 6.471762 8.679162 8.599750 13.561365 9.809290 44 H 3.046477 4.663586 4.600961 9.540937 5.745945 45 H 2.627856 3.925936 3.451822 7.858078 4.312724 46 H 2.745333 4.785568 4.143139 8.473804 5.016509 47 H 2.699555 4.527740 4.395855 9.378610 5.559732 48 H 3.427598 5.714350 5.376028 10.151415 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055816 9.006737 7.895914 6.684603 27 C 8.710165 9.624341 9.379916 8.153299 7.059974 28 C 10.087074 11.005996 10.743995 9.499080 8.426171 29 C 10.820705 11.836550 11.702805 10.517655 9.367344 30 C 10.277199 11.386844 11.413549 10.326477 9.094311 31 C 8.920623 10.049484 10.131258 9.093666 7.833723 32 H 8.930984 9.494549 9.221110 8.336535 7.697416 33 H 8.978476 10.029737 10.220517 9.389386 8.261639 34 H 5.155899 6.033406 5.851864 4.713769 3.531412 35 H 6.800918 8.063125 8.378448 7.512699 6.140756 36 H 2.911764 4.236143 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094470 8.717539 7.434473 6.438739 42 H 11.895459 12.902697 12.743286 11.538720 10.407945 43 H 10.986016 12.145946 12.257742 11.220822 9.958774 44 H 6.703900 7.875582 8.210805 7.454185 6.206352 45 H 5.301629 6.350092 6.570058 5.804441 4.638529 46 H 6.367074 7.341718 7.213406 6.059453 4.839742 47 H 6.751949 7.895610 8.041562 7.077723 5.777273 48 H 7.782842 8.869981 8.853397 7.735746 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156694 5.741482 6.295205 6.289745 33 H 3.372162 4.275035 4.701526 4.417227 3.537040 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259372 9.530760 9.937011 9.109774 37 H 8.321541 9.153175 10.512201 11.130713 10.464724 38 H 10.034549 10.649936 12.032413 12.830718 12.332771 39 H 8.115928 8.191258 9.489105 10.602101 10.550873 40 H 5.859784 6.114917 7.462969 8.459449 8.282715 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359913 3.613782 4.719057 5.486407 5.324579 47 H 3.996869 4.613469 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216024 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744138 0.000000 33 H 2.917096 4.151684 0.000000 34 H 4.416984 5.363590 5.229078 0.000000 35 H 2.800941 7.010849 4.403124 3.497061 0.000000 36 H 7.760230 9.330549 8.029711 5.263592 5.198598 37 H 9.090260 9.370240 9.046098 5.700997 6.825399 38 H 10.980996 10.308086 10.831930 7.061994 8.935438 39 H 9.390428 8.351497 9.764906 4.975083 8.040531 40 H 7.078882 7.175772 7.736588 2.709686 5.586504 41 H 3.358034 5.072414 4.971999 3.152421 4.414308 42 H 3.376654 6.981773 5.190669 6.903739 5.944638 43 H 2.129093 6.970831 3.771630 6.532972 4.526658 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388713 3.253964 46 H 4.352682 7.436745 6.379489 2.562867 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199861 7.605610 5.764096 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846380 10.143847 7.368279 5.441924 42 H 10.992161 12.208867 13.901602 11.584578 9.481003 43 H 9.604303 11.088619 13.058014 11.499171 9.193479 44 H 5.524529 6.708750 8.680326 7.995864 5.790292 45 H 4.823566 5.486683 7.197601 6.331344 4.286130 46 H 5.803040 6.808353 8.363364 6.283009 3.964158 47 H 5.430687 6.943131 8.821886 7.489602 5.120648 48 H 6.718795 8.075274 9.859770 7.988832 5.621856 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375703 6.438426 6.187958 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318897 5.105519 4.706290 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457637419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059231737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000011 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2803 2209. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000050 0.000003422 0.000001000 2 9 0.000002094 0.000002995 0.000001343 3 9 -0.000001125 -0.000000830 -0.000000506 4 8 -0.000000568 -0.000000727 -0.000000328 5 7 0.000002984 -0.000000702 0.000000522 6 7 0.000002916 -0.000002370 -0.000000065 7 7 0.000004730 -0.000001820 0.000000589 8 7 -0.000000987 0.000000671 -0.000000038 9 7 -0.000002957 -0.000005501 -0.000002271 10 6 0.000003992 -0.000002839 0.000000051 11 6 0.000004194 -0.000000473 0.000000780 12 6 0.000002044 0.000000416 0.000000564 13 6 0.000000269 0.000000613 0.000000232 14 6 -0.000000597 0.000002160 0.000000479 15 6 -0.000002369 0.000002366 0.000000166 16 6 -0.000000669 0.000001948 0.000000404 17 6 -0.000000465 0.000002217 0.000000540 18 6 -0.000000929 0.000000767 0.000000050 19 6 -0.000002700 -0.000004387 -0.000001983 20 6 -0.000001370 -0.000000558 -0.000000449 21 6 -0.000001026 -0.000000598 -0.000000425 22 6 -0.000001418 -0.000001875 -0.000000889 23 6 -0.000002167 -0.000003145 -0.000001385 24 6 -0.000002558 -0.000003085 -0.000001474 25 6 -0.000002132 -0.000001813 -0.000001030 26 6 0.000000366 0.000000892 0.000000312 27 6 -0.000000455 -0.000000106 -0.000000084 28 6 -0.000000293 0.000000109 -0.000000062 29 6 0.000000494 0.000001339 0.000000506 30 6 0.000001305 0.000002298 0.000001033 31 6 0.000001240 0.000002054 0.000000884 32 1 0.000004202 -0.000004165 -0.000000262 33 1 0.000004462 0.000000741 0.000001249 34 1 -0.000000806 -0.000000740 -0.000000414 35 1 0.000000070 0.000003145 0.000000948 36 1 -0.000000282 0.000002599 0.000000699 37 1 -0.000000391 0.000000350 0.000000006 38 1 -0.000001157 -0.000001896 -0.000000819 39 1 -0.000003151 -0.000004053 -0.000001918 40 1 -0.000002417 -0.000001782 -0.000001082 41 1 -0.000001103 -0.000001048 -0.000000554 42 1 0.000000566 0.000001462 0.000000544 43 1 0.000002039 0.000003233 0.000001421 44 1 0.000002571 0.000001512 0.000001039 45 1 0.000001880 -0.000000059 0.000000434 46 1 -0.000002981 0.000001304 -0.000000297 47 1 -0.000002951 0.000003395 0.000000320 48 1 -0.000002344 0.000002563 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005501 RMS 0.000001874 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 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= -9.55D-12 DEPred=-3.83D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00208 0.00293 0.00347 0.00654 Eigenvalues --- 0.00867 0.01160 0.01414 0.01691 0.01797 Eigenvalues --- 0.01864 0.01884 0.01940 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02268 0.02281 0.02293 Eigenvalues --- 0.02304 0.02312 0.02323 0.02359 0.02525 Eigenvalues --- 0.02651 0.02732 0.03777 0.03824 0.04594 Eigenvalues --- 0.05005 0.05081 0.05421 0.05450 0.05588 Eigenvalues --- 0.05711 0.05954 0.06109 0.06528 0.06889 Eigenvalues --- 0.07774 0.08073 0.08201 0.09638 0.12896 Eigenvalues --- 0.15093 0.15584 0.15884 0.15909 0.15995 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16047 0.16097 0.16200 0.16628 0.17454 Eigenvalues --- 0.19173 0.19385 0.21350 0.22045 0.22255 Eigenvalues --- 0.22875 0.22920 0.23297 0.23870 0.24261 Eigenvalues --- 0.24599 0.24816 0.24983 0.24991 0.25101 Eigenvalues --- 0.25208 0.25735 0.25990 0.26083 0.27128 Eigenvalues --- 0.29537 0.30348 0.30751 0.31520 0.32601 Eigenvalues --- 0.33525 0.34202 0.34663 0.34963 0.35044 Eigenvalues --- 0.35088 0.35198 0.35349 0.35861 0.35951 Eigenvalues --- 0.35973 0.36008 0.36034 0.36060 0.36190 Eigenvalues --- 0.36467 0.36479 0.36631 0.37001 0.38600 Eigenvalues --- 0.39375 0.40681 0.41569 0.42633 0.42928 Eigenvalues --- 0.43315 0.44022 0.46132 0.46232 0.47025 Eigenvalues --- 0.47239 0.47430 0.47795 0.48268 0.48518 Eigenvalues --- 0.48908 0.49731 0.50294 0.51945 0.52720 Eigenvalues --- 0.53570 0.53837 0.54976 0.56008 0.60654 Eigenvalues --- 0.63900 0.67734 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.33910803D-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: 0.85279 0.14721 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 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14914 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 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A73 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 -0.00000 0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A79 2.12226 -0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 -0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 -0.00000 0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 -0.00000 -0.00000 -0.00000 1.22531 D6 -0.87094 -0.00000 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0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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=-1.268872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099821 6.702081 2 9 0 -1.709360 11.024756 3.033192 3 9 0 2.316032 9.186770 -0.080011 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080736 11.283605 4.984204 6 7 0 2.361072 11.070213 5.349712 7 7 0 2.169875 13.016201 4.216802 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571161 4.011347 12.033622 10 6 0 2.970094 12.136216 4.868173 11 6 0 0.988203 12.440463 4.307645 12 6 0 0.046279 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315260 4.392888 15 6 0 -1.255341 7.085050 3.484845 16 6 0 -1.424483 7.891936 5.821393 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817533 4.523263 11.316929 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285327 10.081246 22 6 0 0.691503 5.673554 10.937462 23 6 0 1.888503 5.153247 10.435207 24 6 0 2.174778 5.253258 9.071258 25 6 0 1.270567 5.864738 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990394 28 6 0 1.312072 9.638366 0.689186 29 6 0 0.412574 10.539328 0.150878 30 6 0 -0.617434 11.000307 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028830 12.286880 4.998375 33 1 0 0.053867 12.812397 3.921351 34 1 0 1.008402 7.866701 5.325716 35 1 0 -2.084546 8.968648 4.122047 36 1 0 -2.727074 7.230006 8.978969 37 1 0 -1.115785 6.699098 10.485749 38 1 0 0.474506 5.601330 11.993162 39 1 0 3.099701 4.850757 8.684579 40 1 0 1.485499 5.937206 7.167400 41 1 0 1.940648 8.479195 2.377236 42 1 0 0.521419 10.872247 -0.870345 43 1 0 -1.345848 11.710585 0.596890 44 1 0 -0.908375 10.830182 5.203854 45 1 0 0.195553 9.918127 6.240521 46 1 0 -0.401540 6.452383 3.719459 47 1 0 -2.168111 6.509004 3.625461 48 1 0 -1.191331 7.382900 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380031 3.414394 5.618625 3.009329 0.000000 6 N 6.192367 4.683669 5.747285 3.118033 1.348478 7 N 7.487651 4.518324 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329232 12.572969 13.232552 9.015957 10.429873 10 C 7.357294 5.147795 5.797547 4.234682 2.076074 11 C 6.301053 3.302318 5.621492 4.130550 1.343359 12 C 3.965799 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947333 18 C 2.538716 6.272165 8.767035 4.106252 5.462214 19 C 8.172785 11.462219 12.324367 7.987083 9.424547 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625913 10.863473 6.114810 7.253317 22 C 6.060854 9.842611 11.677606 6.992814 8.189350 23 C 6.749918 10.109850 11.270399 6.778950 8.243010 24 C 6.283564 9.211675 9.961836 5.607194 7.366548 25 C 4.971302 7.901892 9.003828 4.474266 6.315851 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378067 31 C 5.525197 1.356578 4.054270 3.667802 3.344508 32 H 8.274160 6.195299 6.191475 4.912752 3.114164 33 H 6.218862 2.663355 5.854354 4.667058 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126580 10.551159 6.055246 6.847571 37 H 4.412082 8.637375 11.384250 6.628007 7.490621 38 H 6.755333 10.698780 12.728240 8.018062 9.043299 39 H 7.106304 9.653161 9.809851 5.776390 7.690939 40 H 4.913046 7.292596 7.985888 3.601543 5.789142 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895574 43 H 7.261585 2.556965 4.498578 5.743262 5.031813 44 H 3.697510 2.321898 6.404438 3.345359 2.051926 45 H 3.620801 3.891052 6.706745 2.572892 2.055824 46 H 4.226018 4.804993 5.412766 2.561886 5.209360 47 H 3.540333 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726063 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682905 0.000000 9 N 9.796252 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849812 0.000000 11 C 2.201876 1.317602 5.759325 11.722303 2.081982 12 C 2.438211 3.586494 3.289149 9.915011 3.465775 13 C 3.204465 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133936 10.287096 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448923 8.093900 2.300771 7.744609 7.703653 18 C 5.726571 7.611446 1.376269 6.844333 7.031910 19 C 8.870095 11.088790 6.465765 1.159165 9.978315 20 C 6.204463 8.280978 2.455568 5.378261 7.499945 21 C 7.201182 9.237258 3.728509 4.819447 8.454441 22 C 7.945712 10.063167 4.866931 3.500989 9.153919 23 C 7.816397 10.028648 5.071024 2.586543 8.995752 24 C 6.908080 9.155821 4.228953 3.502546 8.103922 25 C 6.044995 8.246322 2.849687 4.821681 7.312640 26 C 3.639739 4.166816 4.413382 11.320058 4.272191 27 C 4.019910 4.535689 5.173060 11.537776 4.481421 28 C 4.987092 4.958797 6.515458 12.863244 5.143173 29 C 5.577307 5.074912 7.181752 13.920877 5.598556 30 C 5.306224 4.737841 6.659900 13.749194 5.426179 31 C 4.388552 4.271635 5.337404 12.510637 4.784011 32 H 2.094071 2.144406 6.871432 10.871458 1.077299 33 H 3.224688 2.146233 6.090818 12.475527 3.139757 34 H 3.477467 5.394076 1.976846 8.150306 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335388 8.952006 3.340207 7.704442 8.568971 37 H 7.587757 9.486889 4.073726 5.620265 8.821214 38 H 8.809269 10.877792 5.824970 3.481228 9.984896 39 H 7.095671 9.354149 4.862768 3.484676 8.225549 40 H 5.515285 7.699778 2.492518 5.633741 6.776296 41 H 3.965570 4.901119 4.926609 10.764108 4.542942 42 H 6.489424 5.761337 8.250321 14.929341 6.365863 43 H 6.061406 5.212360 7.413743 14.637420 6.087066 44 H 3.281490 3.902381 3.765412 10.639948 4.106206 45 H 2.609658 4.194217 2.692448 8.935591 3.808061 46 H 5.622642 7.067053 2.926154 9.532382 6.707713 47 H 6.655161 7.842922 3.442556 10.482113 7.720816 48 H 5.889248 6.796279 4.133897 11.228957 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731196 8.840044 8.887350 8.883171 9.191985 20 C 7.543059 5.242802 5.253156 4.913393 5.438843 21 C 8.522860 6.303622 6.508274 6.130716 6.727517 22 C 9.478057 7.376860 7.568557 7.321247 7.830965 23 C 9.563528 7.551214 7.590088 7.509484 7.869126 24 C 8.703785 6.694693 6.549645 6.559682 6.806555 25 C 7.658323 5.494598 5.295484 5.201497 5.506316 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006174 3.633793 2.525196 3.555856 3.570379 28 C 4.588015 4.769669 3.793192 4.696824 4.574575 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692175 4.707535 5.891270 34 H 4.685741 2.629671 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922968 5.584518 5.823656 4.937167 5.689676 37 H 8.692469 6.476433 6.810673 6.305112 7.012923 38 H 10.300718 8.246724 8.533932 8.253624 8.808249 39 H 9.012193 7.143644 6.881378 7.027709 7.141127 40 H 7.121647 4.993631 4.564448 4.567913 4.731909 41 H 4.508355 3.890295 2.720842 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370387 28 C 6.072751 8.468965 7.879737 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432957 7.716137 32 H 7.052058 8.484790 7.715508 10.082912 8.017581 33 H 5.477830 7.192282 7.023134 11.447365 8.015568 34 H 2.482996 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107884 6.276030 9.815112 6.929829 42 H 7.579455 9.970222 9.581979 13.932385 10.590946 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046476 4.663586 4.600956 9.540928 5.745939 45 H 2.627858 3.925941 3.451821 7.858069 4.312719 46 H 2.745333 4.785567 4.143141 8.473811 5.016512 47 H 2.699555 4.527738 4.395857 9.378618 5.559736 48 H 3.427598 5.714349 5.376030 10.151420 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624343 9.379918 8.153299 7.059975 28 C 10.087076 11.005998 10.743997 9.499082 8.426172 29 C 10.820706 11.836551 11.702805 10.517655 9.367344 30 C 10.277199 11.386844 11.413548 10.326476 9.094309 31 C 8.920622 10.049483 10.131256 9.093663 7.833720 32 H 8.930992 9.494556 9.221109 8.336529 7.697412 33 H 8.978470 10.029729 10.220508 9.389376 8.261630 34 H 5.155901 6.033408 5.851864 4.713767 3.531411 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717542 7.434475 6.438741 42 H 11.895460 12.902699 12.743287 11.538721 10.407946 43 H 10.986015 12.145944 12.257740 11.220819 9.958773 44 H 6.703895 7.875575 8.210796 7.454175 6.206342 45 H 5.301627 6.350088 6.570049 5.804430 4.638518 46 H 6.367076 7.341722 7.213412 6.059461 4.839749 47 H 6.751951 7.895614 8.041568 7.077731 5.777281 48 H 7.782843 8.869984 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156862 5.156687 5.741473 6.295194 6.289735 33 H 3.372169 4.275044 4.701536 4.417236 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321542 9.153178 10.512203 11.130714 10.464724 38 H 10.034550 10.649938 12.032416 12.830719 12.332770 39 H 8.115926 8.191259 9.489106 10.602101 10.550871 40 H 5.859782 6.114917 7.462969 8.459449 8.282714 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613783 4.719058 5.486408 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744131 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403124 3.497061 0.000000 36 H 7.760231 9.330560 8.029709 5.263595 5.198597 37 H 9.090260 9.370253 9.046095 5.701001 6.825398 38 H 10.980995 10.308096 10.831923 7.061996 8.935437 39 H 9.390425 8.351486 9.764894 4.975080 8.040532 40 H 7.078879 7.175762 7.736579 2.709681 5.586505 41 H 3.358034 5.072410 4.972008 3.152422 4.414308 42 H 3.376654 6.981761 5.190678 6.903740 5.944638 43 H 2.129093 6.970820 3.771635 6.532972 4.526657 44 H 2.967607 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562869 3.053879 47 H 4.501121 8.583171 6.690105 3.850252 2.510663 48 H 3.199862 7.605606 5.764101 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846384 10.143851 7.368280 5.441924 42 H 10.992161 12.208868 13.901603 11.584578 9.481003 43 H 9.604303 11.088618 13.058013 11.499168 9.193477 44 H 5.524530 6.708747 8.680320 7.995852 5.790281 45 H 4.823572 5.486685 7.197599 6.331330 4.286116 46 H 5.803038 6.808354 8.363367 6.283018 3.964167 47 H 5.430684 6.943131 8.821888 7.489613 5.120659 48 H 6.718793 8.075274 9.859772 7.988840 5.621862 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769784 4.903832 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458430060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060024372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000067 0.000003430 0.000001017 2 9 0.000002085 0.000002984 0.000001342 3 9 -0.000001139 -0.000000819 -0.000000486 4 8 -0.000000529 -0.000000728 -0.000000356 5 7 0.000002987 -0.000000694 0.000000477 6 7 0.000002973 -0.000002330 0.000000051 7 7 0.000004713 -0.000001867 0.000000555 8 7 -0.000000974 0.000000607 -0.000000036 9 7 -0.000002915 -0.000005553 -0.000002242 10 6 0.000003954 -0.000002852 0.000000050 11 6 0.000004213 -0.000000423 0.000000744 12 6 0.000002030 0.000000419 0.000000581 13 6 0.000000235 0.000000574 0.000000254 14 6 -0.000000593 0.000002139 0.000000453 15 6 -0.000002351 0.000002356 0.000000158 16 6 -0.000000661 0.000001989 0.000000440 17 6 -0.000000450 0.000002250 0.000000537 18 6 -0.000000933 0.000000785 0.000000023 19 6 -0.000002892 -0.000004236 -0.000002150 20 6 -0.000001375 -0.000000558 -0.000000449 21 6 -0.000001018 -0.000000577 -0.000000400 22 6 -0.000001321 -0.000001905 -0.000000906 23 6 -0.000002082 -0.000003204 -0.000001334 24 6 -0.000002573 -0.000003119 -0.000001367 25 6 -0.000002106 -0.000001845 -0.000001022 26 6 0.000000418 0.000000857 0.000000319 27 6 -0.000000425 -0.000000108 -0.000000107 28 6 -0.000000276 0.000000098 -0.000000058 29 6 0.000000493 0.000001325 0.000000511 30 6 0.000001298 0.000002307 0.000001001 31 6 0.000001185 0.000002109 0.000000896 32 1 0.000004198 -0.000004170 -0.000000250 33 1 0.000004456 0.000000737 0.000001228 34 1 -0.000000821 -0.000000746 -0.000000395 35 1 0.000000061 0.000003153 0.000000945 36 1 -0.000000288 0.000002605 0.000000698 37 1 -0.000000383 0.000000359 0.000000007 38 1 -0.000001162 -0.000001876 -0.000000836 39 1 -0.000003189 -0.000004056 -0.000001928 40 1 -0.000002424 -0.000001794 -0.000001089 41 1 -0.000001106 -0.000001037 -0.000000554 42 1 0.000000564 0.000001461 0.000000541 43 1 0.000002036 0.000003225 0.000001415 44 1 0.000002567 0.000001517 0.000001043 45 1 0.000001875 -0.000000061 0.000000437 46 1 -0.000002985 0.000001309 -0.000000296 47 1 -0.000002958 0.000003397 0.000000324 48 1 -0.000002345 0.000002566 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005553 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000039 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= -7.28D-12 DEPred=-1.27D-12 R= 5.73D+00 Trust test= 5.73D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00226 0.00290 0.00346 0.00649 Eigenvalues --- 0.00867 0.01161 0.01415 0.01691 0.01796 Eigenvalues --- 0.01861 0.01877 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02240 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02293 Eigenvalues --- 0.02305 0.02312 0.02323 0.02357 0.02514 Eigenvalues --- 0.02637 0.02723 0.03780 0.03828 0.04591 Eigenvalues --- 0.04986 0.05066 0.05403 0.05445 0.05589 Eigenvalues --- 0.05711 0.05951 0.05980 0.06531 0.06829 Eigenvalues --- 0.07769 0.07941 0.08199 0.09627 0.12884 Eigenvalues --- 0.14947 0.15582 0.15871 0.15907 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16046 0.16094 0.16196 0.16632 0.17450 Eigenvalues --- 0.19149 0.19391 0.21311 0.22043 0.22277 Eigenvalues --- 0.22878 0.22898 0.23265 0.23866 0.24262 Eigenvalues --- 0.24585 0.24811 0.24975 0.24989 0.25096 Eigenvalues --- 0.25195 0.25712 0.25962 0.26007 0.27139 Eigenvalues --- 0.29538 0.30288 0.30750 0.31453 0.32606 Eigenvalues --- 0.33562 0.34275 0.34631 0.34963 0.35043 Eigenvalues --- 0.35087 0.35192 0.35347 0.35860 0.35951 Eigenvalues --- 0.35966 0.36007 0.36034 0.36057 0.36188 Eigenvalues --- 0.36465 0.36479 0.36636 0.37009 0.38594 Eigenvalues --- 0.39396 0.40679 0.41484 0.42593 0.42933 Eigenvalues --- 0.43324 0.43985 0.46137 0.46250 0.47025 Eigenvalues --- 0.47218 0.47405 0.47752 0.48260 0.48419 Eigenvalues --- 0.48900 0.49721 0.50264 0.51901 0.52674 Eigenvalues --- 0.53567 0.53834 0.54938 0.56019 0.60657 Eigenvalues --- 0.63812 0.67729 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.14000469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99246009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.874722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099858 6.702095 2 9 0 -1.709377 11.024736 3.033171 3 9 0 2.316058 9.186779 -0.079993 4 8 0 1.179737 8.318084 4.482427 5 7 0 1.080711 11.283626 4.984208 6 7 0 2.361040 11.070252 5.349751 7 7 0 2.169852 13.016217 4.216799 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571147 4.011287 12.033596 10 6 0 2.970064 12.136252 4.868207 11 6 0 0.988184 12.440469 4.307624 12 6 0 0.046258 10.312493 5.238148 13 6 0 0.063992 9.133628 4.235432 14 6 0 -1.255438 8.315256 4.392887 15 6 0 -1.255315 7.085040 3.484853 16 6 0 -1.424478 7.891940 5.821395 17 6 0 -2.169782 7.374164 8.069793 18 6 0 -0.875844 7.028302 7.794874 19 6 0 2.817523 4.523217 11.316908 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202967 6.285378 10.081255 22 6 0 0.691534 5.673589 10.937464 23 6 0 1.888498 5.153217 10.435193 24 6 0 2.174744 5.253178 9.071234 25 6 0 1.270537 5.864673 8.222985 26 6 0 0.188452 9.632096 2.808212 27 6 0 1.219090 9.180645 1.990404 28 6 0 1.312088 9.638368 0.689194 29 6 0 0.412582 10.539316 0.150874 30 6 0 -0.617438 11.000287 0.958841 31 6 0 -0.707425 10.540673 2.257234 32 1 0 4.028795 12.286929 4.998433 33 1 0 0.053854 12.812387 3.921300 34 1 0 1.008406 7.866720 5.325727 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727051 7.230054 8.978988 37 1 0 -1.115720 6.699202 10.485768 38 1 0 0.474562 5.601406 11.993172 39 1 0 3.099639 4.850625 8.684543 40 1 0 1.485444 5.937103 7.167374 41 1 0 1.940667 8.479217 2.377256 42 1 0 0.521429 10.872228 -0.870350 43 1 0 -1.345857 11.710553 0.596867 44 1 0 -0.908400 10.830189 5.203837 45 1 0 0.195523 9.918148 6.240521 46 1 0 -0.401509 6.452382 3.719479 47 1 0 -2.168080 6.508986 3.625466 48 1 0 -1.191299 7.382883 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379993 3.414405 5.618628 3.009324 0.000000 6 N 6.192321 4.683686 5.747314 3.118038 1.348478 7 N 7.487615 4.518340 5.757464 4.808674 2.185639 8 N 2.551289 5.224854 7.397063 2.801742 4.519869 9 N 9.329231 12.572989 13.232536 9.015957 10.429911 10 C 7.357250 5.147815 5.797569 4.234679 2.076074 11 C 6.301022 3.302328 5.621470 4.130534 1.343359 12 C 3.965765 2.907141 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753656 3.991415 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237485 9.477730 4.997946 5.947304 18 C 2.538716 6.272167 8.767029 4.106245 5.462209 19 C 8.172783 11.462237 12.324351 7.987082 9.424582 20 C 3.975968 7.545820 9.497676 4.781323 6.237380 21 C 4.689599 8.625907 10.863451 6.114788 7.253289 22 C 6.060855 9.842612 11.677583 6.992796 8.189336 23 C 6.749917 10.109866 11.270385 6.778948 8.243038 24 C 6.283562 9.211704 9.961834 5.607212 7.366613 25 C 4.971299 7.901919 9.003830 4.474287 6.315914 26 C 5.201630 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736381 3.611921 2.346460 4.927956 4.935738 30 C 6.827423 2.344307 3.601858 4.779091 4.378078 31 C 5.525186 1.356578 4.054270 3.667802 3.344517 32 H 8.274113 6.195321 6.191511 4.912751 3.114164 33 H 6.218841 2.663354 5.854310 4.667038 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356680 6.088510 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055234 6.847537 37 H 4.412085 8.637354 11.384219 6.627971 7.490555 38 H 6.755335 10.698773 12.728210 8.018036 9.043264 39 H 7.106300 9.653202 9.809859 5.776424 7.691037 40 H 4.913041 7.292636 7.985903 3.601592 5.789243 41 H 6.503328 4.498079 2.584499 2.244264 3.924338 42 H 8.760330 4.498581 2.585749 5.967349 5.895583 43 H 7.261576 2.556965 4.498578 5.743262 5.031825 44 H 3.697477 2.321897 6.404435 3.345359 2.051927 45 H 3.620754 3.891052 6.706748 2.572893 2.055823 46 H 4.226036 4.804993 5.412771 2.561889 5.209360 47 H 3.540368 4.577469 6.403788 3.900653 5.932791 48 H 4.648134 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682914 0.000000 9 N 9.796281 12.006445 7.607503 0.000000 10 C 1.318768 1.356101 6.142731 10.849845 0.000000 11 C 2.201876 1.317602 5.759338 11.722349 2.081982 12 C 2.438211 3.586493 3.289165 9.915047 3.465775 13 C 3.204473 4.416955 2.956871 9.967441 4.226276 14 C 4.645913 5.819163 2.464150 10.010020 5.716713 15 C 5.695418 6.888133 3.133920 10.287064 6.729208 16 C 4.965306 6.461591 1.301107 8.866069 6.183425 17 C 6.448879 8.093872 2.300771 7.744607 7.703613 18 C 5.726552 7.611440 1.376269 6.844332 7.031894 19 C 8.870119 11.088827 6.465762 1.159165 9.978342 20 C 6.204457 8.280985 2.455568 5.378260 7.499941 21 C 7.201131 9.237224 3.728506 4.819447 8.454390 22 C 7.945675 10.063148 4.866928 3.500989 9.153883 23 C 7.816414 10.028677 5.071022 2.586543 8.995771 24 C 6.908147 9.155892 4.228953 3.502545 8.103991 25 C 6.045058 8.246386 2.849688 4.821680 7.312703 26 C 3.639760 4.166814 4.413384 11.320062 4.272206 27 C 4.019935 4.535680 5.173059 11.537770 4.481436 28 C 4.987122 4.958792 6.515456 12.863236 5.143195 29 C 5.577338 5.074917 7.181751 13.920875 5.598585 30 C 5.306253 4.737853 6.659902 13.749202 5.426207 31 C 4.388576 4.271644 5.337408 12.510648 4.784034 32 H 2.094071 2.144407 6.871434 10.871486 1.077299 33 H 3.224688 2.146233 6.090834 12.475578 3.139757 34 H 3.477472 5.394071 1.976845 8.150307 4.720840 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335336 8.951972 3.340207 7.704439 8.568921 37 H 7.587662 9.486814 4.073720 5.620266 8.821118 38 H 8.809207 10.877749 5.824966 3.481228 9.984832 39 H 7.095783 9.354258 4.862770 3.484675 8.225665 40 H 5.515401 7.699882 2.492521 5.633741 6.776409 41 H 3.965590 4.901103 4.926605 10.764096 4.542950 42 H 6.489456 5.761343 8.250320 14.929337 6.365894 43 H 6.061434 5.212377 7.413746 14.637432 6.087097 44 H 3.281488 3.902384 3.765433 10.639990 4.106206 45 H 2.609651 4.194217 2.692466 8.935634 3.808058 46 H 5.622650 7.067047 2.926132 9.532339 6.707716 47 H 6.655166 7.842920 3.442539 10.482074 7.720819 48 H 5.889261 6.796277 4.133884 11.228923 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643579 4.773655 3.904013 4.684177 18 C 6.702766 4.262983 4.240909 3.657028 4.327065 19 C 10.731237 8.840076 8.887358 8.883166 9.191954 20 C 7.543073 5.242815 5.253158 4.913390 5.438827 21 C 8.522840 6.303606 6.508259 6.130711 6.727511 22 C 9.478051 7.376856 7.568548 7.321242 7.830953 23 C 9.563562 7.551242 7.590094 7.509480 7.869099 24 C 8.703854 6.694749 6.549668 6.559679 6.806517 25 C 7.658386 5.494653 5.295508 5.201496 5.506280 26 C 3.282494 2.527399 1.516877 2.515965 3.004962 27 C 4.006155 3.633794 2.525196 3.555856 3.570381 28 C 4.587997 4.769670 3.793193 4.696824 4.574576 29 C 4.606980 5.105487 4.333715 5.071825 5.082255 30 C 3.983276 4.384749 3.832076 4.405577 4.702848 31 C 3.269314 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123001 6.638071 7.567852 33 H 1.077284 2.825529 3.692160 4.707529 5.891257 34 H 4.685736 2.629677 1.919822 2.489250 3.020641 35 H 4.640017 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584492 5.823645 4.937168 5.689688 37 H 8.692412 6.476386 6.810642 6.305105 7.012928 38 H 10.300692 8.246705 8.533914 8.253618 8.808243 39 H 9.012292 7.143723 6.881414 7.027707 7.141079 40 H 7.121743 4.993717 4.564492 4.567912 4.731858 41 H 4.508332 3.890294 2.720842 3.782160 3.658524 42 H 5.430345 6.152467 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676257 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157117 2.843994 4.210123 46 H 6.175301 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710125 1.397989 26 C 3.835225 6.192234 5.725317 10.266964 6.739079 27 C 4.829669 7.190744 6.535533 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909589 9.522333 30 C 5.827312 8.131677 7.910422 12.690191 9.049162 31 C 4.498132 6.778725 6.559769 11.432967 7.716140 32 H 7.052048 8.484743 7.715486 10.082933 8.017571 33 H 5.477830 7.192275 7.023144 11.447411 8.015590 34 H 2.482992 4.227693 3.217146 7.095503 3.813916 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824348 2.720947 2.721536 4.571226 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667607 3.396988 40 H 3.755089 4.029911 2.675846 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815100 6.929820 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471760 8.679156 8.599749 13.561373 9.809292 44 H 3.046477 4.663571 4.600965 9.540967 5.745960 45 H 2.627849 3.925909 3.451818 7.858109 4.312735 46 H 2.745331 4.785573 4.143129 8.473770 5.016489 47 H 2.699557 4.527757 4.395853 9.378582 5.559720 48 H 3.427598 5.714358 5.376023 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055805 9.006739 7.895930 6.684620 27 C 8.710148 9.624325 9.379912 8.153308 7.059985 28 C 10.087058 11.005980 10.743990 9.499087 8.426180 29 C 10.820690 11.836538 11.702803 10.517665 9.367355 30 C 10.277187 11.386836 11.413553 10.326493 9.094326 31 C 8.920612 10.049477 10.131264 9.093684 7.833741 32 H 8.930930 9.494507 9.221122 8.336599 7.697474 33 H 8.978466 10.029737 10.220548 9.389443 8.261691 34 H 5.155881 6.033392 5.851863 4.713785 3.531432 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911770 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292146 9.094451 8.717531 7.434478 6.438747 42 H 11.895444 12.902684 12.743284 11.538729 10.407955 43 H 10.986007 12.145940 12.257748 11.220839 9.958791 44 H 6.703891 7.875582 8.210831 7.454233 6.206398 45 H 5.301608 6.350085 6.570084 5.804498 4.638586 46 H 6.367064 7.341701 7.213375 6.059410 4.839702 47 H 6.751954 7.895606 8.041537 7.077680 5.777232 48 H 7.782836 8.869970 8.853374 7.735714 6.466094 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156882 5.156712 5.741507 6.295234 6.289771 33 H 3.372141 4.275007 4.701495 4.417199 3.537019 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530755 9.937007 9.109768 37 H 8.321514 9.153147 10.512174 11.130688 10.464700 38 H 10.034531 10.649913 12.032391 12.830698 12.332755 39 H 8.115955 8.191278 9.489122 10.602122 10.550899 40 H 5.859817 6.114943 7.462991 8.459472 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359916 3.613787 4.719062 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914064 5.448592 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744159 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363592 5.229073 0.000000 35 H 2.800939 7.010855 4.403123 3.497060 0.000000 36 H 7.760223 9.330501 8.029700 5.263582 5.198600 37 H 9.090235 9.370143 9.046058 5.700967 6.825394 38 H 10.980981 10.308015 10.831914 7.061973 8.935436 39 H 9.390457 8.351609 9.764986 4.975111 8.040536 40 H 7.078913 7.175879 7.736665 2.709733 5.586508 41 H 3.358034 5.072427 4.971971 3.152419 4.414309 42 H 3.376654 6.981805 5.190641 6.903738 5.944637 43 H 2.129093 6.970859 3.771616 6.532973 4.526656 44 H 2.967606 5.151716 2.549498 3.531452 2.453365 45 H 4.131517 4.674171 3.711533 2.388720 3.253962 46 H 4.352684 7.436750 6.379478 2.562859 3.053879 47 H 4.501119 8.583176 6.690095 3.850246 2.510662 48 H 3.199862 7.605619 5.764082 3.660758 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181128 8.846351 10.143821 7.368295 5.441949 42 H 10.992157 12.208842 13.901582 11.584596 9.481023 43 H 9.604297 11.088596 13.058001 11.499199 9.193507 44 H 5.524512 6.708713 8.680313 7.995929 5.790360 45 H 4.823535 5.486629 7.197578 6.331424 4.286219 46 H 5.803047 6.808354 8.363353 6.282956 3.964100 47 H 5.430708 6.943154 8.821892 7.489545 5.120586 48 H 6.718806 8.075277 9.859763 7.988792 5.621816 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438430 6.187961 4.650317 4.327082 47 H 4.724578 6.817896 6.074929 4.769785 4.903827 48 H 3.318896 5.105519 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458010131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059604412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000051 0.000003355 0.000000953 2 9 0.000002055 0.000003051 0.000001378 3 9 -0.000001076 -0.000000844 -0.000000535 4 8 -0.000000618 -0.000000684 -0.000000364 5 7 0.000003197 -0.000000838 0.000000359 6 7 0.000002791 -0.000002212 0.000000017 7 7 0.000004938 -0.000001696 0.000000510 8 7 -0.000001157 0.000000731 -0.000000068 9 7 -0.000003063 -0.000005412 -0.000002377 10 6 0.000004023 -0.000003031 0.000000040 11 6 0.000003995 -0.000000438 0.000001041 12 6 0.000001927 0.000000295 0.000000536 13 6 0.000000344 0.000000682 0.000000219 14 6 -0.000000627 0.000002105 0.000000547 15 6 -0.000002318 0.000002400 0.000000185 16 6 -0.000000459 0.000001875 0.000000460 17 6 -0.000000466 0.000002195 0.000000569 18 6 -0.000000927 0.000000790 -0.000000036 19 6 -0.000002372 -0.000004633 -0.000001657 20 6 -0.000001332 -0.000000557 -0.000000531 21 6 -0.000001020 -0.000000644 -0.000000365 22 6 -0.000001479 -0.000001851 -0.000000864 23 6 -0.000002340 -0.000003028 -0.000001511 24 6 -0.000002527 -0.000003072 -0.000001553 25 6 -0.000002162 -0.000001771 -0.000001050 26 6 0.000000320 0.000000886 0.000000418 27 6 -0.000000383 -0.000000096 -0.000000201 28 6 -0.000000484 0.000000196 0.000000057 29 6 0.000000580 0.000001295 0.000000485 30 6 0.000001407 0.000002266 0.000000908 31 6 0.000001280 0.000002008 0.000000924 32 1 0.000004206 -0.000004125 -0.000000290 33 1 0.000004396 0.000000716 0.000001225 34 1 -0.000000801 -0.000000769 -0.000000386 35 1 0.000000053 0.000003170 0.000000946 36 1 -0.000000315 0.000002655 0.000000724 37 1 -0.000000426 0.000000335 0.000000021 38 1 -0.000001152 -0.000001900 -0.000000827 39 1 -0.000003137 -0.000004052 -0.000001919 40 1 -0.000002405 -0.000001773 -0.000001071 41 1 -0.000001100 -0.000001056 -0.000000578 42 1 0.000000537 0.000001458 0.000000597 43 1 0.000002021 0.000003245 0.000001419 44 1 0.000002582 0.000001520 0.000001014 45 1 0.000001900 -0.000000002 0.000000382 46 1 -0.000003008 0.000001317 -0.000000294 47 1 -0.000002974 0.000003359 0.000000314 48 1 -0.000002373 0.000002579 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005412 RMS 0.000001875 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 0.000000044 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= -3.41D-11 DEPred=-1.87D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00211 0.00301 0.00346 0.00650 Eigenvalues --- 0.00870 0.01162 0.01418 0.01692 0.01797 Eigenvalues --- 0.01864 0.01888 0.01940 0.02115 0.02121 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02268 0.02281 0.02293 Eigenvalues --- 0.02305 0.02312 0.02324 0.02361 0.02526 Eigenvalues --- 0.02660 0.02735 0.03778 0.03826 0.04597 Eigenvalues --- 0.05006 0.05093 0.05419 0.05453 0.05589 Eigenvalues --- 0.05711 0.05926 0.06058 0.06531 0.06916 Eigenvalues --- 0.07771 0.08083 0.08189 0.09630 0.12897 Eigenvalues --- 0.15082 0.15578 0.15888 0.15909 0.15992 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16051 0.16089 0.16203 0.16627 0.17449 Eigenvalues --- 0.19172 0.19386 0.21397 0.22047 0.22247 Eigenvalues --- 0.22877 0.22925 0.23314 0.23874 0.24251 Eigenvalues --- 0.24599 0.24817 0.24981 0.24993 0.25114 Eigenvalues --- 0.25208 0.25735 0.26001 0.26097 0.27134 Eigenvalues --- 0.29535 0.30366 0.30752 0.31507 0.32664 Eigenvalues --- 0.33544 0.34221 0.34662 0.34964 0.35043 Eigenvalues --- 0.35082 0.35199 0.35348 0.35862 0.35952 Eigenvalues --- 0.35975 0.36008 0.36031 0.36061 0.36195 Eigenvalues --- 0.36463 0.36480 0.36631 0.37018 0.38606 Eigenvalues --- 0.39400 0.40701 0.41651 0.42661 0.42929 Eigenvalues --- 0.43305 0.44043 0.46118 0.46225 0.47038 Eigenvalues --- 0.47245 0.47425 0.47783 0.48279 0.48512 Eigenvalues --- 0.48910 0.49795 0.50278 0.51902 0.52716 Eigenvalues --- 0.53560 0.53840 0.55007 0.56003 0.60667 Eigenvalues --- 0.63986 0.67752 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.85463746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47007 0.52993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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-0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.834491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901360 8.099840 6.702089 2 9 0 -1.709369 11.024746 3.033180 3 9 0 2.316045 9.186773 -0.080001 4 8 0 1.179733 8.318071 4.482420 5 7 0 1.080724 11.283616 4.984206 6 7 0 2.361056 11.070232 5.349733 7 7 0 2.169865 13.016208 4.216800 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571155 4.011317 12.033608 10 6 0 2.970080 12.136233 4.868191 11 6 0 0.988195 12.440466 4.307633 12 6 0 0.046268 10.312486 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255442 8.315258 4.392888 15 6 0 -1.255329 7.085046 3.484850 16 6 0 -1.424481 7.891939 5.821395 17 6 0 -2.169791 7.374147 8.069787 18 6 0 -0.875849 7.028297 7.794872 19 6 0 2.817529 4.523240 11.316917 20 6 0 0.070061 6.386976 8.713326 21 6 0 -0.202987 6.285349 10.081250 22 6 0 0.691517 5.673568 10.937462 23 6 0 1.888501 5.153232 10.435199 24 6 0 2.174763 5.253222 9.071246 25 6 0 1.270554 5.864709 8.222994 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990399 28 6 0 1.312080 9.638366 0.689190 29 6 0 0.412578 10.539321 0.150876 30 6 0 -0.617436 11.000296 0.958847 31 6 0 -0.707422 10.540679 2.257239 32 1 0 4.028813 12.286903 4.998405 33 1 0 0.053862 12.812392 3.921324 34 1 0 1.008403 7.866711 5.325722 35 1 0 -2.084546 8.968641 4.122043 36 1 0 -2.727062 7.230031 8.978979 37 1 0 -1.115756 6.699143 10.485758 38 1 0 0.474532 5.601361 11.993166 39 1 0 3.099673 4.850698 8.684561 40 1 0 1.485474 5.937161 7.167388 41 1 0 1.940657 8.479206 2.377247 42 1 0 0.521424 10.872236 -0.870348 43 1 0 -1.345852 11.710568 0.596877 44 1 0 -0.908388 10.830187 5.203844 45 1 0 0.195537 9.918139 6.240521 46 1 0 -0.401526 6.452383 3.719469 47 1 0 -2.168096 6.508996 3.625465 48 1 0 -1.191317 7.382892 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380013 3.414400 5.618627 3.009326 0.000000 6 N 6.192343 4.683679 5.747301 3.118035 1.348478 7 N 7.487634 4.518333 5.757469 4.808680 2.185639 8 N 2.551289 5.224851 7.397065 2.801741 4.519864 9 N 9.329232 12.572980 13.232542 9.015956 10.429892 10 C 7.357272 5.147806 5.797559 4.234680 2.076074 11 C 6.301039 3.302324 5.621481 4.130542 1.343359 12 C 3.965783 2.907140 5.890827 2.415277 1.441415 13 C 3.993297 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753645 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298885 17 C 1.712432 6.237490 9.477732 4.997951 5.947319 18 C 2.538716 6.272167 8.767031 4.106248 5.462212 19 C 8.172784 11.462229 12.324357 7.987082 9.424564 20 C 3.975968 7.545816 9.497680 4.781325 6.237376 21 C 4.689598 8.625912 10.863462 6.114800 7.253306 22 C 6.060854 9.842614 11.677594 6.992805 8.189346 23 C 6.749917 10.109858 11.270390 6.778949 8.243024 24 C 6.283563 9.211689 9.961833 5.607202 7.366578 25 C 4.971301 7.901904 9.003827 4.474274 6.315879 26 C 5.201635 2.364701 3.614795 2.347822 2.873782 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605164 29 C 7.736384 3.611922 2.346460 4.927956 4.935734 30 C 6.827428 2.344307 3.601858 4.779091 4.378074 31 C 5.525192 1.356578 4.054270 3.667802 3.344513 32 H 8.274136 6.195311 6.191494 4.912751 3.114164 33 H 6.218853 2.663355 5.854331 4.667047 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088511 3.347930 4.015142 36 H 2.443600 7.126577 10.551157 6.055240 6.847554 37 H 4.412084 8.637368 11.384236 6.627991 7.490593 38 H 6.755334 10.698779 12.728225 8.018050 9.043285 39 H 7.106302 9.653180 9.809851 5.776404 7.690983 40 H 4.913044 7.292614 7.985892 3.601564 5.789187 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760333 4.498581 2.585749 5.967349 5.895579 43 H 7.261582 2.556965 4.498578 5.743262 5.031820 44 H 3.697495 2.321897 6.404436 3.345359 2.051927 45 H 3.620777 3.891051 6.706747 2.572893 2.055823 46 H 4.226027 4.804992 5.412768 2.561888 5.209360 47 H 3.540350 4.577470 6.403787 3.900653 5.932791 48 H 4.648124 3.726062 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682909 0.000000 9 N 9.796265 12.006422 7.607504 0.000000 10 C 1.318768 1.356101 6.142728 10.849827 0.000000 11 C 2.201876 1.317602 5.759332 11.722325 2.081982 12 C 2.438211 3.586493 3.289157 9.915030 3.465775 13 C 3.204470 4.416957 2.956868 9.967436 4.226274 14 C 4.645911 5.819164 2.464152 10.010022 5.716711 15 C 5.695414 6.888135 3.133928 10.287080 6.729205 16 C 4.965310 6.461594 1.301107 8.866070 6.183429 17 C 6.448900 8.093886 2.300771 7.744608 7.703632 18 C 5.726561 7.611443 1.376269 6.844333 7.031901 19 C 8.870105 11.088808 6.465764 1.159165 9.978327 20 C 6.204459 8.280982 2.455568 5.378260 7.499942 21 C 7.201158 9.237244 3.728508 4.819447 8.454418 22 C 7.945695 10.063160 4.866929 3.500989 9.153903 23 C 7.816404 10.028662 5.071023 2.586543 8.995760 24 C 6.908109 9.155852 4.228953 3.502546 8.103952 25 C 6.045022 8.246351 2.849687 4.821681 7.312667 26 C 3.639751 4.166816 4.413383 11.320060 4.272199 27 C 4.019924 4.535685 5.173059 11.537772 4.481429 28 C 4.987109 4.958795 6.515457 12.863238 5.143185 29 C 5.577325 5.074915 7.181752 13.920875 5.598572 30 C 5.306240 4.737848 6.659901 13.749198 5.426195 31 C 4.388565 4.271640 5.337406 12.510642 4.784024 32 H 2.094071 2.144407 6.871432 10.871470 1.077299 33 H 3.224688 2.146233 6.090826 12.475553 3.139757 34 H 3.477469 5.394073 1.976845 8.150306 4.720839 35 H 5.068263 5.872972 3.315121 10.915809 6.011623 36 H 7.335361 8.951989 3.340207 7.704441 8.568945 37 H 7.587713 9.486857 4.073724 5.620265 8.821171 38 H 8.809241 10.877775 5.824968 3.481228 9.984867 39 H 7.095721 9.354197 4.862768 3.484676 8.225600 40 H 5.515336 7.699823 2.492518 5.633741 6.776345 41 H 3.965581 4.901111 4.926607 10.764101 4.542947 42 H 6.489442 5.761341 8.250320 14.929338 6.365880 43 H 6.061422 5.212370 7.413745 14.637426 6.087083 44 H 3.281489 3.902383 3.765424 10.639970 4.106206 45 H 2.609654 4.194217 2.692458 8.935614 3.808059 46 H 5.622646 7.067050 2.926143 9.532361 6.707715 47 H 6.655164 7.842921 3.442548 10.482093 7.720817 48 H 5.889255 6.796278 4.133891 11.228940 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643590 4.773661 3.904013 4.684172 18 C 6.702766 4.262984 4.240911 3.657029 4.327068 19 C 10.731216 8.840061 8.887354 8.883168 9.191969 20 C 7.543066 5.242810 5.253157 4.913392 5.438835 21 C 8.522854 6.303617 6.508268 6.130714 6.727513 22 C 9.478057 7.376861 7.568554 7.321245 7.830959 23 C 9.563545 7.551229 7.590091 7.509482 7.869113 24 C 8.703817 6.694720 6.549655 6.559680 6.806536 25 C 7.658352 5.494624 5.295494 5.201496 5.506298 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006164 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769669 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384748 3.832076 4.405577 4.702848 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692167 4.707532 5.891263 34 H 4.685739 2.629675 1.919822 2.489251 3.020645 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922957 5.584506 5.823650 4.937167 5.689682 37 H 8.692446 6.476414 6.810660 6.305109 7.012925 38 H 10.300710 8.246718 8.533925 8.253622 8.808245 39 H 9.012238 7.143681 6.881394 7.027707 7.141104 40 H 7.121689 4.993670 4.564467 4.567912 4.731884 41 H 4.508343 3.890294 2.720842 3.782160 3.658523 42 H 5.430351 6.152466 5.413039 6.115312 6.038825 43 H 4.444124 5.043217 4.676257 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710125 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190747 6.535536 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890310 8.746480 29 C 6.522132 8.910450 8.509877 12.909589 9.522334 30 C 5.827313 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559770 11.432962 7.716138 32 H 7.052052 8.484766 7.715496 10.082920 8.017575 33 H 5.477831 7.192280 7.023140 11.447388 8.015580 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720944 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157503 5.874777 4.619336 2.667608 3.396988 40 H 3.755089 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815105 6.929824 42 H 7.579455 9.970220 9.581977 13.932382 10.590944 43 H 6.471761 8.679160 8.599750 13.561368 9.809291 44 H 3.046477 4.663580 4.600962 9.540949 5.745951 45 H 2.627853 3.925925 3.451820 7.858090 4.312728 46 H 2.745332 4.785570 4.143135 8.473791 5.016501 47 H 2.699556 4.527747 4.395855 9.378600 5.559728 48 H 3.427598 5.714353 5.376026 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055811 9.006737 7.895920 6.684609 27 C 8.710158 9.624335 9.379914 8.153301 7.059978 28 C 10.087068 11.005989 10.743993 9.499082 8.426174 29 C 10.820699 11.836545 11.702804 10.517658 9.367348 30 C 10.277195 11.386841 11.413550 10.326483 9.094316 31 C 8.920619 10.049481 10.131260 9.093673 7.833729 32 H 8.930963 9.494533 9.221113 8.336559 7.697437 33 H 8.978472 10.029737 10.220529 9.389407 8.261659 34 H 5.155892 6.033401 5.851863 4.713775 3.531419 35 H 6.800917 8.063125 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292158 9.094462 8.717535 7.434474 6.438742 42 H 11.895453 12.902692 12.743285 11.538723 10.407948 43 H 10.986013 12.145944 12.257744 11.220828 9.958781 44 H 6.703897 7.875582 8.210815 7.454204 6.206370 45 H 5.301621 6.350090 6.570068 5.804463 4.638551 46 H 6.367070 7.341711 7.213394 6.059436 4.839726 47 H 6.751951 7.895609 8.041553 7.077707 5.777257 48 H 7.782840 8.869977 8.853388 7.735733 6.466111 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741492 6.295216 6.289755 33 H 3.372154 4.275025 4.701515 4.417217 3.537033 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235226 8.259370 9.530758 9.937009 9.109772 37 H 8.321530 9.153164 10.512191 11.130703 10.464715 38 H 10.034542 10.649927 12.032404 12.830710 12.332764 39 H 8.115938 8.191265 9.489110 10.602108 10.550882 40 H 5.859796 6.114927 7.462977 8.459457 8.282725 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363591 5.229076 0.000000 35 H 2.800940 7.010851 4.403124 3.497060 0.000000 36 H 7.760228 9.330530 8.029706 5.263588 5.198598 37 H 9.090251 9.370202 9.046083 5.700986 6.825397 38 H 10.980990 10.308058 10.831923 7.061986 8.935437 39 H 9.390439 8.351539 9.764936 4.975093 8.040533 40 H 7.078893 7.175812 7.736617 2.709704 5.586505 41 H 3.358034 5.072419 4.971989 3.152420 4.414309 42 H 3.376654 6.981785 5.190659 6.903739 5.944638 43 H 2.129093 6.970842 3.771626 6.532972 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253963 46 H 4.352683 7.436747 6.379486 2.562864 3.053879 47 H 4.501120 8.583174 6.690100 3.850249 2.510663 48 H 3.199861 7.605613 5.764091 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846368 10.143836 7.368284 5.441933 42 H 10.992160 12.208858 13.901594 11.584584 9.481010 43 H 9.604301 11.088611 13.058009 11.499181 9.193490 44 H 5.524522 6.708736 8.680321 7.995889 5.790318 45 H 4.823553 5.486662 7.197592 6.331374 4.286164 46 H 5.803043 6.808354 8.363359 6.282988 3.964135 47 H 5.430696 6.943141 8.821888 7.489580 5.120625 48 H 6.718799 8.075275 9.859767 7.988816 5.621840 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375706 6.438428 6.187960 4.650317 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105519 4.706290 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457973169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059567474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000000 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2538 465. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3178 2645. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000003 0.000003405 0.000001007 2 9 0.000002134 0.000002987 0.000001308 3 9 -0.000001056 -0.000000851 -0.000000559 4 8 -0.000000581 -0.000000719 -0.000000349 5 7 0.000002819 -0.000000634 0.000000361 6 7 0.000003012 -0.000002418 0.000000091 7 7 0.000004678 -0.000001939 0.000000617 8 7 -0.000000938 0.000000585 0.000000035 9 7 -0.000002985 -0.000005499 -0.000002304 10 6 0.000004028 -0.000002710 -0.000000040 11 6 0.000004260 -0.000000398 0.000000811 12 6 0.000001939 0.000000335 0.000000565 13 6 0.000000326 0.000000709 0.000000180 14 6 -0.000000582 0.000002121 0.000000469 15 6 -0.000002340 0.000002369 0.000000147 16 6 -0.000000793 0.000002035 0.000000304 17 6 -0.000000337 0.000002188 0.000000502 18 6 -0.000001019 0.000000740 0.000000254 19 6 -0.000002454 -0.000004546 -0.000001735 20 6 -0.000001375 -0.000000535 -0.000000482 21 6 -0.000001003 -0.000000563 -0.000000556 22 6 -0.000001595 -0.000001763 -0.000000845 23 6 -0.000002271 -0.000003080 -0.000001464 24 6 -0.000002540 -0.000003087 -0.000001683 25 6 -0.000002259 -0.000001778 -0.000000990 26 6 0.000000306 0.000000963 0.000000257 27 6 -0.000000505 -0.000000080 -0.000000019 28 6 -0.000000333 0.000000105 0.000000011 29 6 0.000000487 0.000001366 0.000000457 30 6 0.000001280 0.000002280 0.000001107 31 6 0.000001312 0.000001970 0.000000948 32 1 0.000004189 -0.000004174 -0.000000253 33 1 0.000004501 0.000000681 0.000001260 34 1 -0.000000801 -0.000000755 -0.000000388 35 1 0.000000067 0.000003147 0.000000962 36 1 -0.000000271 0.000002631 0.000000667 37 1 -0.000000361 0.000000355 0.000000023 38 1 -0.000001130 -0.000001885 -0.000000781 39 1 -0.000003122 -0.000004103 -0.000001918 40 1 -0.000002401 -0.000001814 -0.000001083 41 1 -0.000001090 -0.000001044 -0.000000575 42 1 0.000000565 0.000001465 0.000000532 43 1 0.000002031 0.000003235 0.000001402 44 1 0.000002627 0.000001492 0.000001035 45 1 0.000001897 -0.000000043 0.000000442 46 1 -0.000002995 0.000001314 -0.000000295 47 1 -0.000002964 0.000003378 0.000000323 48 1 -0.000002357 0.000002563 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005499 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000051 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= -2.05D-11 DEPred=-1.83D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00273 0.00293 0.00357 0.00649 Eigenvalues --- 0.00865 0.01160 0.01419 0.01690 0.01796 Eigenvalues --- 0.01862 0.01877 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02234 0.02240 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02324 0.02357 0.02509 Eigenvalues --- 0.02641 0.02710 0.03783 0.03826 0.04588 Eigenvalues --- 0.04988 0.05057 0.05389 0.05441 0.05587 Eigenvalues --- 0.05711 0.05918 0.05970 0.06532 0.06824 Eigenvalues --- 0.07764 0.07985 0.08207 0.09615 0.12884 Eigenvalues --- 0.14858 0.15587 0.15877 0.15908 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16049 0.16088 0.16200 0.16638 0.17457 Eigenvalues --- 0.19148 0.19393 0.21289 0.22044 0.22283 Eigenvalues --- 0.22881 0.22907 0.23276 0.23862 0.24242 Eigenvalues --- 0.24572 0.24821 0.24978 0.24990 0.25092 Eigenvalues --- 0.25198 0.25716 0.25955 0.26009 0.27146 Eigenvalues --- 0.29543 0.30304 0.30755 0.31371 0.32633 Eigenvalues --- 0.33553 0.34272 0.34642 0.34963 0.35039 Eigenvalues --- 0.35087 0.35187 0.35347 0.35860 0.35951 Eigenvalues --- 0.35970 0.36007 0.36034 0.36057 0.36188 Eigenvalues --- 0.36466 0.36485 0.36642 0.37017 0.38624 Eigenvalues --- 0.39424 0.40646 0.41575 0.42692 0.42921 Eigenvalues --- 0.43271 0.43907 0.46131 0.46253 0.46996 Eigenvalues --- 0.47239 0.47425 0.47744 0.48260 0.48417 Eigenvalues --- 0.48897 0.49656 0.50334 0.51944 0.52691 Eigenvalues --- 0.53583 0.53826 0.54952 0.56023 0.60678 Eigenvalues --- 0.63768 0.67751 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.16168021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89055879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 -0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11884 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22532 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 -0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.911732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901347 8.099861 6.702093 2 9 0 -1.709379 11.024731 3.033171 3 9 0 2.316066 9.186791 -0.079991 4 8 0 1.179741 8.318083 4.482427 5 7 0 1.080704 11.283627 4.984209 6 7 0 2.361036 11.070257 5.349747 7 7 0 2.169836 13.016228 4.216805 8 7 0 -0.477953 7.325368 6.511302 9 7 0 3.571142 4.011279 12.033597 10 6 0 2.970053 12.136262 4.868206 11 6 0 0.988170 12.440474 4.307631 12 6 0 0.046256 10.312489 5.238149 13 6 0 0.063994 9.133626 4.235431 14 6 0 -1.255434 8.315250 4.392884 15 6 0 -1.255308 7.085035 3.484850 16 6 0 -1.424476 7.891936 5.821392 17 6 0 -2.169778 7.374169 8.069793 18 6 0 -0.875842 7.028302 7.794872 19 6 0 2.817519 4.523210 11.316909 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202953 6.285406 10.081259 22 6 0 0.691547 5.673616 10.937469 23 6 0 1.888496 5.153212 10.435193 24 6 0 2.174728 5.253144 9.071229 25 6 0 1.270523 5.864642 8.222980 26 6 0 0.188455 9.632095 2.808213 27 6 0 1.219095 9.180649 1.990405 28 6 0 1.312093 9.638375 0.689196 29 6 0 0.412586 10.539321 0.150876 30 6 0 -0.617436 11.000288 0.958843 31 6 0 -0.707424 10.540671 2.257235 32 1 0 4.028784 12.286943 4.998428 33 1 0 0.053837 12.812388 3.921312 34 1 0 1.008410 7.866719 5.325726 35 1 0 -2.084542 8.968626 4.122033 36 1 0 -2.727046 7.230062 8.978989 37 1 0 -1.115693 6.699256 10.485774 38 1 0 0.474586 5.601456 11.993181 39 1 0 3.099611 4.850567 8.684535 40 1 0 1.485419 5.937050 7.167365 41 1 0 1.940673 8.479223 2.377257 42 1 0 0.521433 10.872236 -0.870347 43 1 0 -1.345858 11.710553 0.596869 44 1 0 -0.908404 10.830182 5.203839 45 1 0 0.195523 9.918144 6.240521 46 1 0 -0.401502 6.452378 3.719477 47 1 0 -2.168072 6.508979 3.625461 48 1 0 -1.191290 7.382878 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841140 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650786 4.215839 4.781375 0.000000 5 N 5.379983 3.414402 5.618627 3.009327 0.000000 6 N 6.192315 4.683682 5.747306 3.118039 1.348478 7 N 7.487603 4.518335 5.757467 4.808680 2.185639 8 N 2.551289 5.224853 7.397066 2.801743 4.519872 9 N 9.329231 12.572990 13.232541 9.015960 10.429918 10 C 7.357242 5.147809 5.797563 4.234683 2.076074 11 C 6.301009 3.302325 5.621476 4.130540 1.343359 12 C 3.965756 2.907141 5.890827 2.415276 1.441415 13 C 3.993286 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065317 5.789802 2.436822 3.823411 15 C 3.753661 3.991416 5.466277 2.906033 5.033211 16 C 1.732055 4.203540 7.105957 2.959117 4.298881 17 C 1.712432 6.237478 9.477730 4.997944 5.947296 18 C 2.538715 6.272163 8.767030 4.106245 5.462206 19 C 8.172783 11.462237 12.324356 7.987085 9.424588 20 C 3.975968 7.545817 9.497678 4.781324 6.237380 21 C 4.689599 8.625894 10.863447 6.114780 7.253268 22 C 6.060855 9.842601 11.677580 6.992790 8.189321 23 C 6.749916 10.109864 11.270389 6.778950 8.243042 24 C 6.283561 9.211712 9.961846 5.607223 7.366637 25 C 4.971298 7.901927 9.003841 4.474299 6.315938 26 C 5.201627 2.364701 3.614795 2.347822 2.873783 27 C 6.351862 3.614409 2.343058 2.637374 3.661220 28 C 7.501669 4.067615 1.342959 4.018618 4.605164 29 C 7.736379 3.611921 2.346460 4.927956 4.935735 30 C 6.827419 2.344306 3.601858 4.779091 4.378075 31 C 5.525180 1.356578 4.054270 3.667802 3.344515 32 H 8.274107 6.195315 6.191501 4.912755 3.114164 33 H 6.218824 2.663352 5.854320 4.667043 2.126339 34 H 4.151498 4.755547 5.716147 0.971719 3.434694 35 H 2.842293 2.356679 6.088510 3.347930 4.015142 36 H 2.443601 7.126564 10.551155 6.055233 6.847527 37 H 4.412085 8.637331 11.384208 6.627956 7.490517 38 H 6.755336 10.698757 12.728203 8.018026 9.043237 39 H 7.106299 9.653217 9.809877 5.776442 7.691076 40 H 4.913038 7.292653 7.985923 3.601618 5.789288 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760328 4.498581 2.585749 5.967349 5.895580 43 H 7.261571 2.556965 4.498578 5.743262 5.031821 44 H 3.697463 2.321897 6.404436 3.345359 2.051927 45 H 3.620747 3.891052 6.706747 2.572893 2.055823 46 H 4.226041 4.804993 5.412776 2.561888 5.209361 47 H 3.540376 4.577469 6.403791 3.900653 5.932791 48 H 4.648138 3.726064 4.680297 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840792 6.682917 0.000000 9 N 9.796295 12.006457 7.607503 0.000000 10 C 1.318768 1.356101 6.142737 10.849861 0.000000 11 C 2.201876 1.317602 5.759339 11.722356 2.081982 12 C 2.438211 3.586493 3.289165 9.915049 3.465775 13 C 3.204472 4.416957 2.956872 9.967442 4.226276 14 C 4.645913 5.819164 2.464150 10.010020 5.716713 15 C 5.695417 6.888136 3.133919 10.287062 6.729208 16 C 4.965308 6.461590 1.301107 8.866069 6.183426 17 C 6.448876 8.093861 2.300771 7.744607 7.703607 18 C 5.726554 7.611437 1.376269 6.844332 7.031895 19 C 8.870131 11.088838 6.465763 1.159165 9.978356 20 C 6.204462 8.280986 2.455567 5.378260 7.499946 21 C 7.201114 9.237202 3.728503 4.819447 8.454372 22 C 7.945664 10.063131 4.866926 3.500990 9.153870 23 C 7.816424 10.028684 5.071022 2.586543 8.995782 24 C 6.908180 9.155923 4.228954 3.502546 8.104027 25 C 6.045091 8.246416 2.849690 4.821681 7.312738 26 C 3.639755 4.166816 4.413384 11.320065 4.272202 27 C 4.019929 4.535683 5.173060 11.537774 4.481433 28 C 4.987114 4.958793 6.515457 12.863240 5.143189 29 C 5.577330 5.074915 7.181752 13.920879 5.598577 30 C 5.306245 4.737849 6.659902 13.749204 5.426200 31 C 4.388569 4.271641 5.337407 12.510649 4.784028 32 H 2.094071 2.144407 6.871441 10.871507 1.077299 33 H 3.224688 2.146233 6.090832 12.475581 3.139757 34 H 3.477476 5.394076 1.976847 8.150309 4.720844 35 H 5.068264 5.872971 3.315121 10.915810 6.011625 36 H 7.335331 8.951958 3.340207 7.704438 8.568913 37 H 7.587627 9.486770 4.073716 5.620267 8.821079 38 H 8.809183 10.877718 5.824964 3.481229 9.984805 39 H 7.095833 9.354309 4.862772 3.484675 8.225722 40 H 5.515457 7.699934 2.492524 5.633742 6.776467 41 H 3.965585 4.901109 4.926608 10.764100 4.542949 42 H 6.489447 5.761341 8.250321 14.929341 6.365885 43 H 6.061426 5.212372 7.413746 14.637433 6.087088 44 H 3.281488 3.902383 3.765430 10.639989 4.106206 45 H 2.609653 4.194217 2.692467 8.935635 3.808059 46 H 5.622651 7.067052 2.926131 9.532337 6.707719 47 H 6.655166 7.842921 3.442538 10.482072 7.720820 48 H 5.889258 6.796279 4.133882 11.228921 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891765 2.504517 1.499468 2.477727 17 C 7.056483 4.643570 4.773652 3.904013 4.684181 18 C 6.702761 4.262979 4.240908 3.657028 4.327066 19 C 10.731242 8.840078 8.887359 8.883166 9.191953 20 C 7.543071 5.242812 5.253157 4.913390 5.438827 21 C 8.522817 6.303588 6.508249 6.130709 6.727515 22 C 9.478033 7.376842 7.568540 7.321240 7.830956 23 C 9.563565 7.551242 7.590095 7.509479 7.869098 24 C 8.703878 6.694764 6.549677 6.559681 6.806511 25 C 7.658410 5.494670 5.295518 5.201497 5.506274 26 C 3.282498 2.527399 1.516877 2.515965 3.004964 27 C 4.006160 3.633793 2.525196 3.555857 3.570383 28 C 4.588001 4.769669 3.793193 4.696825 4.574580 29 C 4.606983 5.105486 4.333715 5.071825 5.082258 30 C 3.983277 4.384748 3.832076 4.405577 4.702850 31 C 3.269314 3.083172 2.547180 3.132700 3.707916 32 H 3.121875 4.451569 5.123000 6.638071 7.567853 33 H 1.077284 2.825529 3.692163 4.707528 5.891260 34 H 4.685741 2.629678 1.919823 2.489250 3.020641 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922929 5.584483 5.823641 4.937168 5.689693 37 H 8.692369 6.476354 6.810625 6.305099 7.012935 38 H 10.300661 8.246682 8.533902 8.253615 8.808248 39 H 9.012333 7.143749 6.881430 7.027711 7.141070 40 H 7.121788 4.993750 4.564514 4.567916 4.731846 41 H 4.508339 3.890294 2.720842 3.782162 3.658527 42 H 5.430347 6.152466 5.413039 6.115312 6.038829 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665137 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769835 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598853 5.685168 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016588 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195898 4.257795 1.427379 2.791719 24 C 5.520772 4.937242 3.753165 2.447256 2.417287 25 C 4.140117 3.760029 2.478763 3.710126 1.397988 26 C 3.835225 6.192231 5.725316 10.266966 6.739078 27 C 4.829670 7.190744 6.535534 10.546581 7.370383 28 C 6.072750 8.468959 7.879732 11.890311 8.746478 29 C 6.522131 8.910445 8.509875 12.909592 9.522333 30 C 5.827310 8.131673 7.910420 12.690192 9.049161 31 C 4.498131 6.778720 6.559766 11.432968 7.716138 32 H 7.052050 8.484740 7.715489 10.082952 8.017578 33 H 5.477825 7.192259 7.023135 11.447413 8.015585 34 H 2.482993 4.227693 3.217146 7.095505 3.813916 35 H 2.117255 4.258447 4.326149 9.775386 5.690977 36 H 3.479251 1.076081 2.206761 6.598115 2.933462 37 H 4.824344 2.720950 2.721535 4.571227 2.155254 38 H 6.851548 5.052539 4.635228 2.666326 3.396783 39 H 6.157506 5.874772 4.619335 2.667608 3.396988 40 H 3.755091 4.029908 2.675846 4.581719 2.143747 41 H 4.850897 7.107878 6.276025 9.815105 6.929823 42 H 7.579454 9.970216 9.581975 13.932385 10.590943 43 H 6.471759 8.679151 8.599747 13.561374 9.809291 44 H 3.046472 4.663559 4.600957 9.540966 5.745954 45 H 2.627849 3.925901 3.451814 7.858109 4.312732 46 H 2.745332 4.785577 4.143131 8.473768 5.016489 47 H 2.699558 4.527764 4.395855 9.378580 5.559721 48 H 3.427598 5.714361 5.376024 10.151387 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015655 9.055798 9.006740 7.895940 6.684630 27 C 8.710142 9.624321 9.379915 8.153318 7.059996 28 C 10.087051 11.005975 10.743993 9.499098 8.426191 29 C 10.820682 11.836532 11.702805 10.517675 9.367365 30 C 10.277177 11.386828 11.413553 10.326502 9.094335 31 C 8.920601 10.049468 10.131264 9.093693 7.833750 32 H 8.930913 9.494496 9.221137 8.336639 7.697512 33 H 8.978440 10.029716 10.220548 9.389462 8.261710 34 H 5.155874 6.033387 5.851864 4.713794 3.531443 35 H 6.800913 8.063122 8.378449 7.512704 6.140761 36 H 2.911773 4.236148 5.266599 5.286218 4.291443 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292142 9.094448 8.717535 7.434489 6.438759 42 H 11.895437 12.902679 12.743286 11.538740 10.407965 43 H 10.985996 12.145931 12.257748 11.220848 9.958800 44 H 6.703870 7.875565 8.210828 7.454244 6.206410 45 H 5.301588 6.350069 6.570084 5.804514 4.638604 46 H 6.367069 7.341705 7.213374 6.059403 4.839694 47 H 6.751963 7.895613 8.041536 7.077670 5.777221 48 H 7.782839 8.869972 8.853373 7.735709 6.466089 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156878 5.156706 5.741498 6.295223 6.289761 33 H 3.372147 4.275015 4.701504 4.417207 3.537024 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875456 4.947001 4.035569 36 H 7.235219 8.259366 9.530755 9.937004 9.109764 37 H 8.321497 9.153134 10.512161 11.130672 10.464682 38 H 10.034519 10.649904 12.032382 12.830687 12.332742 39 H 8.115972 8.191296 9.489140 10.602139 10.550916 40 H 5.859837 6.114964 7.463011 8.459491 8.282761 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359918 3.613791 4.719066 5.486415 5.324585 47 H 3.996870 4.613473 5.525063 5.914067 5.448594 48 H 2.664278 3.040383 3.797228 4.216028 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917083 4.151684 0.000000 34 H 4.416984 5.363597 5.229076 0.000000 35 H 2.800938 7.010853 4.403120 3.497060 0.000000 36 H 7.760218 9.330496 8.029681 5.263581 5.198599 37 H 9.090216 9.370105 9.046013 5.700954 6.825388 38 H 10.980968 10.307989 10.831881 7.061964 8.935432 39 H 9.390473 8.351672 9.765021 4.975127 8.040540 40 H 7.078932 7.175942 7.736703 2.709759 5.586513 41 H 3.358034 5.072424 4.971980 3.152420 4.414309 42 H 3.376654 6.981793 5.190649 6.903739 5.944636 43 H 2.129093 6.970848 3.771619 6.532973 4.526655 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388720 3.253964 46 H 4.352686 7.436753 6.379482 2.562859 3.053879 47 H 4.501120 8.583177 6.690095 3.850246 2.510662 48 H 3.199864 7.605618 5.764086 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269056 0.000000 38 H 4.689154 2.450802 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764317 4.284692 4.941954 2.467360 0.000000 41 H 8.181129 8.846339 10.143814 7.368313 5.441970 42 H 10.992155 12.208827 13.901571 11.584614 9.481042 43 H 9.604292 11.088577 13.057987 11.499215 9.193524 44 H 5.524498 6.708678 8.680289 7.995951 5.790386 45 H 4.823526 5.486593 7.197553 6.331450 4.286255 46 H 5.803052 6.808362 8.363359 6.282944 3.964084 47 H 5.430715 6.943170 8.821903 7.489529 5.120565 48 H 6.718810 8.075281 9.859766 7.988785 5.621807 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375713 6.438435 6.187963 4.650316 4.327082 47 H 4.724581 6.817899 6.074930 4.769783 4.903828 48 H 3.318898 5.105523 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390750 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458710294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060304568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000017 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3473 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000104 0.000003376 0.000001015 2 9 0.000002013 0.000003061 0.000001408 3 9 -0.000001108 -0.000000839 -0.000000512 4 8 -0.000000482 -0.000000731 -0.000000357 5 7 0.000003188 -0.000000846 0.000000406 6 7 0.000002861 -0.000002219 0.000000034 7 7 0.000004994 -0.000001755 0.000000514 8 7 -0.000001168 0.000000759 -0.000000211 9 7 -0.000003109 -0.000005386 -0.000002410 10 6 0.000003907 -0.000002980 0.000000050 11 6 0.000004009 -0.000000503 0.000000940 12 6 0.000001965 0.000000327 0.000000533 13 6 0.000000161 0.000000675 0.000000267 14 6 -0.000000591 0.000002124 0.000000523 15 6 -0.000002339 0.000002431 0.000000215 16 6 -0.000000344 0.000001804 0.000000608 17 6 -0.000000575 0.000002237 0.000000572 18 6 -0.000000905 0.000000848 -0.000000120 19 6 -0.000002408 -0.000004601 -0.000001726 20 6 -0.000001335 -0.000000584 -0.000000499 21 6 -0.000001022 -0.000000641 -0.000000295 22 6 -0.000001462 -0.000001877 -0.000000898 23 6 -0.000002294 -0.000003048 -0.000001492 24 6 -0.000002539 -0.000003058 -0.000001487 25 6 -0.000002077 -0.000001822 -0.000001072 26 6 0.000000442 0.000000793 0.000000478 27 6 -0.000000299 -0.000000158 -0.000000230 28 6 -0.000000514 0.000000226 0.000000020 29 6 0.000000632 0.000001254 0.000000491 30 6 0.000001408 0.000002290 0.000000868 31 6 0.000001166 0.000002131 0.000000852 32 1 0.000004202 -0.000004138 -0.000000285 33 1 0.000004371 0.000000797 0.000001224 34 1 -0.000000825 -0.000000770 -0.000000400 35 1 0.000000023 0.000003163 0.000000936 36 1 -0.000000325 0.000002639 0.000000743 37 1 -0.000000426 0.000000317 0.000000026 38 1 -0.000001165 -0.000001906 -0.000000819 39 1 -0.000003137 -0.000004039 -0.000001921 40 1 -0.000002395 -0.000001761 -0.000001077 41 1 -0.000001117 -0.000001040 -0.000000565 42 1 0.000000539 0.000001452 0.000000605 43 1 0.000002019 0.000003238 0.000001433 44 1 0.000002551 0.000001548 0.000001023 45 1 0.000001916 -0.000000044 0.000000383 46 1 -0.000002991 0.000001316 -0.000000292 47 1 -0.000002958 0.000003378 0.000000318 48 1 -0.000002354 0.000002564 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005386 RMS 0.000001876 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 0.000000055 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= 2.96D-11 DEPred=-1.91D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00216 0.00305 0.00348 0.00648 Eigenvalues --- 0.00872 0.01163 0.01425 0.01691 0.01798 Eigenvalues --- 0.01864 0.01888 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02268 0.02281 0.02293 Eigenvalues --- 0.02306 0.02312 0.02324 0.02364 0.02523 Eigenvalues --- 0.02654 0.02734 0.03781 0.03826 0.04600 Eigenvalues --- 0.05004 0.05099 0.05419 0.05454 0.05587 Eigenvalues --- 0.05711 0.05827 0.05995 0.06532 0.06914 Eigenvalues --- 0.07769 0.08170 0.08196 0.09617 0.12894 Eigenvalues --- 0.15027 0.15569 0.15891 0.15911 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16050 0.16083 0.16206 0.16634 0.17456 Eigenvalues --- 0.19155 0.19387 0.21361 0.22046 0.22245 Eigenvalues --- 0.22876 0.22917 0.23301 0.23867 0.24261 Eigenvalues --- 0.24578 0.24819 0.24979 0.24993 0.25125 Eigenvalues --- 0.25190 0.25732 0.26000 0.26108 0.27137 Eigenvalues --- 0.29527 0.30378 0.30751 0.31511 0.32692 Eigenvalues --- 0.33515 0.34203 0.34683 0.34963 0.35044 Eigenvalues --- 0.35083 0.35191 0.35350 0.35863 0.35951 Eigenvalues --- 0.35977 0.36009 0.36031 0.36063 0.36197 Eigenvalues --- 0.36461 0.36486 0.36627 0.37023 0.38622 Eigenvalues --- 0.39393 0.40660 0.41665 0.42682 0.42925 Eigenvalues --- 0.43313 0.44058 0.46117 0.46213 0.47054 Eigenvalues --- 0.47256 0.47425 0.47759 0.48270 0.48548 Eigenvalues --- 0.48924 0.49782 0.50318 0.52003 0.52726 Eigenvalues --- 0.53559 0.53824 0.55017 0.55999 0.60669 Eigenvalues --- 0.64007 0.67759 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.67601210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45285 0.54715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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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 0.000021 0.000004 NO Predicted change in Energy=-2.055800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099851 6.702091 2 9 0 -1.709373 11.024739 3.033176 3 9 0 2.316055 9.186780 -0.079996 4 8 0 1.179737 8.318077 4.482423 5 7 0 1.080714 11.283621 4.984207 6 7 0 2.361046 11.070244 5.349740 7 7 0 2.169851 13.016217 4.216802 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571149 4.011299 12.033602 10 6 0 2.970067 12.136247 4.868198 11 6 0 0.988183 12.440470 4.307632 12 6 0 0.046262 10.312487 5.238149 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255438 8.315255 4.392886 15 6 0 -1.255319 7.085040 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169785 7.374159 8.069791 18 6 0 -0.875846 7.028300 7.794873 19 6 0 2.817525 4.523225 11.316913 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202972 6.285374 10.081254 22 6 0 0.691531 5.673589 10.937465 23 6 0 1.888499 5.153223 10.435196 24 6 0 2.174747 5.253187 9.071238 25 6 0 1.270540 5.864679 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638370 0.689193 29 6 0 0.412582 10.539321 0.150876 30 6 0 -0.617436 11.000292 0.958845 31 6 0 -0.707423 10.540675 2.257237 32 1 0 4.028799 12.286922 4.998416 33 1 0 0.053850 12.812390 3.921319 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727054 7.230048 8.978985 37 1 0 -1.115728 6.699193 10.485766 38 1 0 0.474556 5.601403 11.993173 39 1 0 3.099645 4.850639 8.684549 40 1 0 1.485449 5.937112 7.167378 41 1 0 1.940664 8.479213 2.377251 42 1 0 0.521429 10.872236 -0.870348 43 1 0 -1.345854 11.710561 0.596873 44 1 0 -0.908396 10.830184 5.203842 45 1 0 0.195531 9.918141 6.240521 46 1 0 -0.401515 6.452381 3.719474 47 1 0 -2.168085 6.508988 3.625463 48 1 0 -1.191304 7.382885 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414401 5.618627 3.009327 0.000000 6 N 6.192329 4.683679 5.747303 3.118037 1.348478 7 N 7.487619 4.518333 5.757468 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329232 12.572984 13.232541 9.015958 10.429904 10 C 7.357257 5.147807 5.797561 4.234681 2.076074 11 C 6.301023 3.302324 5.621479 4.130541 1.343359 12 C 3.965769 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753653 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997948 5.947307 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462233 12.324356 7.987083 9.424575 20 C 3.975968 7.545817 9.497679 4.781325 6.237378 21 C 4.689598 8.625905 10.863455 6.114791 7.253289 22 C 6.060855 9.842608 11.677587 6.992798 8.189335 23 C 6.749917 10.109861 11.270389 6.778949 8.243032 24 C 6.283562 9.211699 9.961838 5.607211 7.366604 25 C 4.971299 7.901914 9.003832 4.474285 6.315905 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611921 2.346460 4.927956 4.935734 30 C 6.827424 2.344306 3.601858 4.779091 4.378074 31 C 5.525186 1.356578 4.054270 3.667802 3.344514 32 H 8.274122 6.195312 6.191497 4.912753 3.114164 33 H 6.218838 2.663353 5.854327 4.667046 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847540 37 H 4.412085 8.637353 11.384224 6.627976 7.490560 38 H 6.755335 10.698770 12.728215 8.018039 9.043264 39 H 7.106301 9.653196 9.809862 5.776420 7.691025 40 H 4.913041 7.292631 7.985905 3.601588 5.789232 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261576 2.556965 4.498578 5.743262 5.031820 44 H 3.697479 2.321897 6.404436 3.345359 2.051927 45 H 3.620762 3.891052 6.706747 2.572892 2.055823 46 H 4.226034 4.804993 5.412772 2.561888 5.209361 47 H 3.540363 4.577470 6.403789 3.900653 5.932791 48 H 4.648131 3.726064 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796279 12.006438 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849843 0.000000 11 C 2.201876 1.317602 5.759336 11.722339 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133923 10.287071 6.729207 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448888 8.093873 2.300771 7.744608 7.703620 18 C 5.726558 7.611440 1.376269 6.844333 7.031898 19 C 8.870117 11.088822 6.465763 1.159165 9.978341 20 C 6.204460 8.280984 2.455567 5.378261 7.499944 21 C 7.201139 9.237225 3.728506 4.819447 8.454397 22 C 7.945681 10.063148 4.866928 3.500990 9.153889 23 C 7.816413 10.028672 5.071023 2.586543 8.995770 24 C 6.908141 9.155884 4.228953 3.502546 8.103986 25 C 6.045053 8.246380 2.849688 4.821681 7.312699 26 C 3.639753 4.166815 4.413384 11.320062 4.272200 27 C 4.019926 4.535684 5.173060 11.537772 4.481431 28 C 4.987111 4.958794 6.515457 12.863239 5.143187 29 C 5.577327 5.074915 7.181752 13.920876 5.598574 30 C 5.306242 4.737848 6.659901 13.749200 5.426197 31 C 4.388567 4.271640 5.337407 12.510646 4.784025 32 H 2.094071 2.144407 6.871436 10.871487 1.077299 33 H 3.224688 2.146233 6.090829 12.475566 3.139757 34 H 3.477473 5.394075 1.976846 8.150307 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335346 8.951973 3.340207 7.704441 8.568929 37 H 7.587675 9.486819 4.073721 5.620266 8.821130 38 H 8.809215 10.877750 5.824966 3.481229 9.984840 39 H 7.095771 9.354248 4.862769 3.484676 8.225655 40 H 5.515390 7.699872 2.492521 5.633741 6.776399 41 H 3.965583 4.901110 4.926607 10.764100 4.542948 42 H 6.489444 5.761341 8.250320 14.929339 6.365882 43 H 6.061424 5.212370 7.413745 14.637429 6.087085 44 H 3.281489 3.902383 3.765427 10.639979 4.106206 45 H 2.609653 4.194217 2.692462 8.935624 3.808059 46 H 5.622648 7.067051 2.926137 9.532349 6.707717 47 H 6.655165 7.842921 3.442543 10.482083 7.720819 48 H 5.889257 6.796278 4.133886 11.228930 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643580 4.773656 3.904013 4.684177 18 C 6.702763 4.262981 4.240910 3.657028 4.327067 19 C 10.731228 8.840069 8.887356 8.883167 9.191961 20 C 7.543068 5.242811 5.253157 4.913391 5.438831 21 C 8.522837 6.303604 6.508260 6.130712 6.727514 22 C 9.478046 7.376853 7.568548 7.321243 7.830957 23 C 9.563554 7.551235 7.590093 7.509480 7.869105 24 C 8.703844 6.694739 6.549665 6.559680 6.806524 25 C 7.658378 5.494644 5.295504 5.201496 5.506286 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633793 2.525196 3.555856 3.570382 28 C 4.588004 4.769669 3.793192 4.696824 4.574578 29 C 4.606985 5.105486 4.333715 5.071825 5.082257 30 C 3.983278 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922942 5.584494 5.823646 4.937168 5.689687 37 H 8.692412 6.476388 6.810645 6.305105 7.012929 38 H 10.300688 8.246702 8.533915 8.253619 8.808246 39 H 9.012280 7.143711 6.881410 7.027708 7.141087 40 H 7.121733 4.993705 4.564487 4.567913 4.731866 41 H 4.508342 3.890294 2.720842 3.782161 3.658525 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829670 7.190745 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052051 8.484753 7.715492 10.082935 8.017576 33 H 5.477828 7.192269 7.023137 11.447400 8.015582 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679156 8.599749 13.561371 9.809291 44 H 3.046475 4.663569 4.600959 9.540957 5.745952 45 H 2.627851 3.925913 3.451817 7.858099 4.312730 46 H 2.745332 4.785573 4.143133 8.473779 5.016495 47 H 2.699557 4.527756 4.395855 9.378590 5.559724 48 H 3.427598 5.714357 5.376025 10.151395 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710151 9.624328 9.379914 8.153308 7.059985 28 C 10.087060 11.005983 10.743992 9.499089 8.426181 29 C 10.820692 11.836539 11.702804 10.517665 9.367355 30 C 10.277187 11.386835 11.413551 10.326491 9.094324 31 C 8.920611 10.049476 10.131262 9.093681 7.833738 32 H 8.930941 9.494517 9.221124 8.336595 7.697471 33 H 8.978458 10.029728 10.220537 9.389432 8.261681 34 H 5.155884 6.033394 5.851863 4.713783 3.531429 35 H 6.800916 8.063123 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292150 9.094455 8.717534 7.434480 6.438749 42 H 11.895446 12.902686 12.743285 11.538730 10.407955 43 H 10.986005 12.145938 12.257746 11.220836 9.958789 44 H 6.703885 7.875575 8.210821 7.454222 6.206387 45 H 5.301606 6.350081 6.570075 5.804485 4.638574 46 H 6.367068 7.341707 7.213384 6.059420 4.839710 47 H 6.751956 7.895610 8.041544 7.077689 5.777240 48 H 7.782839 8.869974 8.853380 7.735721 6.466100 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741494 6.295219 6.289757 33 H 3.372152 4.275021 4.701511 4.417213 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321516 9.153151 10.512177 11.130690 10.464701 38 H 10.034532 10.649916 12.032394 12.830700 12.332755 39 H 8.115953 8.191278 9.489122 10.602121 10.550897 40 H 5.859814 6.114943 7.462991 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497060 0.000000 36 H 7.760223 9.330512 8.029692 5.263585 5.198599 37 H 9.090236 9.370159 9.046052 5.700972 6.825393 38 H 10.980980 10.308028 10.831905 7.061976 8.935435 39 H 9.390453 8.351599 9.764974 4.975108 8.040535 40 H 7.078910 7.175870 7.736655 2.709728 5.586508 41 H 3.358034 5.072421 4.971985 3.152420 4.414309 42 H 3.376654 6.981788 5.190655 6.903739 5.944637 43 H 2.129093 6.970844 3.771623 6.532973 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253964 46 H 4.352685 7.436750 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605615 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846356 10.143826 7.368296 5.441949 42 H 10.992157 12.208844 13.901584 11.584596 9.481024 43 H 9.604296 11.088596 13.058000 11.499195 9.193504 44 H 5.524509 6.708710 8.680307 7.995916 5.790348 45 H 4.823539 5.486632 7.197575 6.331408 4.286204 46 H 5.803047 6.808357 8.363358 6.282967 3.964111 47 H 5.430706 6.943154 8.821895 7.489556 5.120597 48 H 6.718805 8.075278 9.859766 7.988801 5.621824 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650316 4.327082 47 H 4.724579 6.817898 6.074931 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458559349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060153634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000011 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2065 291. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000100 0.000003444 0.000000947 2 9 0.000002073 0.000003012 0.000001359 3 9 -0.000001114 -0.000000834 -0.000000510 4 8 -0.000000581 -0.000000727 -0.000000331 5 7 0.000003097 -0.000000683 0.000000436 6 7 0.000002904 -0.000002320 -0.000000027 7 7 0.000004735 -0.000001725 0.000000523 8 7 -0.000001084 0.000000666 0.000000023 9 7 -0.000002956 -0.000005512 -0.000002276 10 6 0.000004003 -0.000003003 0.000000116 11 6 0.000004076 -0.000000486 0.000000835 12 6 0.000001964 0.000000389 0.000000587 13 6 0.000000316 0.000000669 0.000000260 14 6 -0.000000624 0.000002106 0.000000506 15 6 -0.000002332 0.000002360 0.000000154 16 6 -0.000000580 0.000001935 0.000000442 17 6 -0.000000359 0.000002179 0.000000551 18 6 -0.000000881 0.000000764 0.000000013 19 6 -0.000002695 -0.000004385 -0.000001963 20 6 -0.000001376 -0.000000539 -0.000000522 21 6 -0.000000984 -0.000000606 -0.000000441 22 6 -0.000001401 -0.000001875 -0.000000871 23 6 -0.000002213 -0.000003108 -0.000001446 24 6 -0.000002571 -0.000003088 -0.000001481 25 6 -0.000002157 -0.000001822 -0.000000976 26 6 0.000000372 0.000000877 0.000000337 27 6 -0.000000427 -0.000000105 -0.000000125 28 6 -0.000000360 0.000000138 -0.000000024 29 6 0.000000525 0.000001317 0.000000502 30 6 0.000001337 0.000002292 0.000000983 31 6 0.000001253 0.000002040 0.000000897 32 1 0.000004226 -0.000004145 -0.000000270 33 1 0.000004467 0.000000727 0.000001240 34 1 -0.000000803 -0.000000736 -0.000000418 35 1 0.000000056 0.000003161 0.000000942 36 1 -0.000000319 0.000002619 0.000000724 37 1 -0.000000407 0.000000352 0.000000023 38 1 -0.000001150 -0.000001889 -0.000000831 39 1 -0.000003167 -0.000004055 -0.000001911 40 1 -0.000002409 -0.000001792 -0.000001069 41 1 -0.000001107 -0.000001042 -0.000000567 42 1 0.000000556 0.000001461 0.000000561 43 1 0.000002030 0.000003237 0.000001417 44 1 0.000002605 0.000001500 0.000001037 45 1 0.000001884 -0.000000040 0.000000399 46 1 -0.000003002 0.000001321 -0.000000298 47 1 -0.000002962 0.000003383 0.000000322 48 1 -0.000002358 0.000002568 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000015 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -5.91D-12 DEPred=-2.06D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00239 0.00288 0.00346 0.00651 Eigenvalues --- 0.00867 0.01161 0.01421 0.01691 0.01798 Eigenvalues --- 0.01862 0.01883 0.01941 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02235 0.02241 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02324 0.02363 0.02518 Eigenvalues --- 0.02653 0.02720 0.03782 0.03827 0.04593 Eigenvalues --- 0.04998 0.05068 0.05400 0.05449 0.05588 Eigenvalues --- 0.05711 0.05908 0.05975 0.06532 0.06860 Eigenvalues --- 0.07774 0.08042 0.08204 0.09616 0.12893 Eigenvalues --- 0.14954 0.15580 0.15895 0.15910 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16051 0.16086 0.16207 0.16645 0.17480 Eigenvalues --- 0.19173 0.19387 0.21320 0.22045 0.22266 Eigenvalues --- 0.22896 0.22906 0.23298 0.23861 0.24252 Eigenvalues --- 0.24580 0.24822 0.24981 0.24993 0.25112 Eigenvalues --- 0.25205 0.25721 0.25992 0.26059 0.27163 Eigenvalues --- 0.29544 0.30358 0.30753 0.31442 0.32674 Eigenvalues --- 0.33563 0.34246 0.34667 0.34964 0.35042 Eigenvalues --- 0.35082 0.35189 0.35348 0.35862 0.35951 Eigenvalues --- 0.35971 0.36007 0.36032 0.36060 0.36192 Eigenvalues --- 0.36469 0.36488 0.36637 0.37032 0.38631 Eigenvalues --- 0.39392 0.40690 0.41604 0.42674 0.42921 Eigenvalues --- 0.43304 0.43981 0.46128 0.46257 0.47000 Eigenvalues --- 0.47246 0.47420 0.47766 0.48274 0.48403 Eigenvalues --- 0.48897 0.49742 0.50345 0.52025 0.52702 Eigenvalues --- 0.53561 0.53827 0.54989 0.56010 0.60676 Eigenvalues --- 0.63884 0.67760 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.85088948D-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= 1.93829779D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.160041D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099850 6.702090 2 9 0 -1.709372 11.024739 3.033178 3 9 0 2.316055 9.186783 -0.079997 4 8 0 1.179738 8.318075 4.482422 5 7 0 1.080714 11.283620 4.984207 6 7 0 2.361047 11.070243 5.349735 7 7 0 2.169847 13.016220 4.216804 8 7 0 -0.477955 7.325372 6.511303 9 7 0 3.571147 4.011300 12.033604 10 6 0 2.970066 12.136248 4.868195 11 6 0 0.988180 12.440471 4.307636 12 6 0 0.046263 10.312485 5.238150 13 6 0 0.063994 9.133624 4.235431 14 6 0 -1.255437 8.315253 4.392885 15 6 0 -1.255318 7.085039 3.484849 16 6 0 -1.424478 7.891936 5.821392 17 6 0 -2.169785 7.374158 8.069789 18 6 0 -0.875845 7.028299 7.794872 19 6 0 2.817523 4.523226 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202969 6.285381 10.081255 22 6 0 0.691533 5.673596 10.937466 23 6 0 1.888498 5.153223 10.435197 24 6 0 2.174744 5.253181 9.071238 25 6 0 1.270537 5.864672 8.222987 26 6 0 0.188454 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990401 28 6 0 1.312087 9.638372 0.689193 29 6 0 0.412583 10.539323 0.150877 30 6 0 -0.617435 11.000294 0.958847 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028798 12.286924 4.998410 33 1 0 0.053845 12.812392 3.921327 34 1 0 1.008407 7.866712 5.325723 35 1 0 -2.084543 8.968632 4.122037 36 1 0 -2.727054 7.230047 8.978983 37 1 0 -1.115723 6.699205 10.485766 38 1 0 0.474560 5.601415 11.993175 39 1 0 3.099640 4.850628 8.684549 40 1 0 1.485444 5.937100 7.167376 41 1 0 1.940665 8.479213 2.377250 42 1 0 0.521429 10.872239 -0.870346 43 1 0 -1.345854 11.710564 0.596876 44 1 0 -0.908395 10.830181 5.203844 45 1 0 0.195534 9.918138 6.240521 46 1 0 -0.401513 6.452380 3.719472 47 1 0 -2.168084 6.508986 3.625461 48 1 0 -1.191302 7.382884 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414398 5.618626 3.009328 0.000000 6 N 6.192331 4.683676 5.747298 3.118037 1.348478 7 N 7.487617 4.518330 5.757470 4.808683 2.185639 8 N 2.551289 5.224851 7.397066 2.801743 4.519868 9 N 9.329231 12.572983 13.232544 9.015959 10.429904 10 C 7.357258 5.147803 5.797558 4.234683 2.076074 11 C 6.301021 3.302322 5.621483 4.130544 1.343359 12 C 3.965768 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753653 3.991417 5.466275 2.906032 5.033210 16 C 1.732055 4.203542 7.105957 2.959117 4.298883 17 C 1.712432 6.237482 9.477731 4.997948 5.947307 18 C 2.538715 6.272163 8.767032 4.106247 5.462208 19 C 8.172784 11.462231 12.324359 7.987084 9.424575 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625900 10.863455 6.114789 7.253284 22 C 6.060854 9.842604 11.677588 6.992797 8.189330 23 C 6.749917 10.109860 11.270391 6.778950 8.243032 24 C 6.283562 9.211700 9.961842 5.607214 7.366609 25 C 4.971299 7.901915 9.003836 4.474288 6.315910 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605163 29 C 7.736381 3.611921 2.346460 4.927956 4.935733 30 C 6.827422 2.344306 3.601858 4.779091 4.378072 31 C 5.525185 1.356578 4.054270 3.667802 3.344512 32 H 8.274123 6.195308 6.191492 4.912754 3.114164 33 H 6.218834 2.663352 5.854334 4.667049 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434694 35 H 2.842293 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126568 10.551156 6.055237 6.847539 37 H 4.412085 8.637346 11.384222 6.627973 7.490551 38 H 6.755335 10.698764 12.728215 8.018037 9.043257 39 H 7.106300 9.653199 9.809868 5.776425 7.691033 40 H 4.913041 7.292635 7.985911 3.601594 5.789241 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760329 4.498581 2.585749 5.967349 5.895577 43 H 7.261575 2.556965 4.498578 5.743262 5.031818 44 H 3.697476 2.321898 6.404437 3.345359 2.051927 45 H 3.620763 3.891052 6.706746 2.572892 2.055823 46 H 4.226034 4.804994 5.412773 2.561887 5.209361 47 H 3.540363 4.577471 6.403789 3.900653 5.932791 48 H 4.648131 3.726065 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682914 0.000000 9 N 9.796282 12.006440 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849847 0.000000 11 C 2.201876 1.317602 5.759335 11.722339 2.081982 12 C 2.438211 3.586493 3.289160 9.915037 3.465775 13 C 3.204470 4.416958 2.956870 9.967439 4.226274 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888136 3.133924 10.287072 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093872 2.300771 7.744608 7.703621 18 C 5.726560 7.611439 1.376269 6.844332 7.031900 19 C 8.870120 11.088823 6.465763 1.159165 9.978344 20 C 6.204463 8.280984 2.455567 5.378260 7.499946 21 C 7.201137 9.237220 3.728505 4.819447 8.454395 22 C 7.945680 10.063143 4.866927 3.500990 9.153887 23 C 7.816416 10.028673 5.071022 2.586543 8.995773 24 C 6.908148 9.155891 4.228954 3.502546 8.103994 25 C 6.045061 8.246386 2.849689 4.821681 7.312707 26 C 3.639749 4.166816 4.413384 11.320062 4.272198 27 C 4.019922 4.535686 5.173060 11.537774 4.481429 28 C 4.987106 4.958795 6.515458 12.863241 5.143183 29 C 5.577321 5.074915 7.181752 13.920878 5.598569 30 C 5.306237 4.737846 6.659901 13.749201 5.426192 31 C 4.388563 4.271638 5.337407 12.510645 4.784021 32 H 2.094071 2.144407 6.871439 10.871493 1.077299 33 H 3.224688 2.146233 6.090828 12.475564 3.139757 34 H 3.477474 5.394077 1.976847 8.150308 4.720844 35 H 5.068263 5.872970 3.315121 10.915809 6.011623 36 H 7.335348 8.951972 3.340207 7.704440 8.568930 37 H 7.587669 9.486808 4.073719 5.620266 8.821123 38 H 8.809212 10.877742 5.824966 3.481229 9.984835 39 H 7.095782 9.354259 4.862770 3.484676 8.225668 40 H 5.515402 7.699885 2.492522 5.633741 6.776413 41 H 3.965580 4.901113 4.926608 10.764103 4.542947 42 H 6.489438 5.761340 8.250321 14.929341 6.365877 43 H 6.061419 5.212367 7.413745 14.637429 6.087079 44 H 3.281489 3.902382 3.765424 10.639975 4.106206 45 H 2.609654 4.194217 2.692462 8.935621 3.808059 46 H 5.622647 7.067053 2.926138 9.532350 6.707717 47 H 6.655164 7.842921 3.442543 10.482084 7.720818 48 H 5.889254 6.796279 4.133887 11.228932 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056491 4.643579 4.773656 3.904013 4.684177 18 C 6.702761 4.262979 4.240909 3.657028 4.327068 19 C 10.731227 8.840067 8.887356 8.883167 9.191962 20 C 7.543066 5.242809 5.253157 4.913391 5.438832 21 C 8.522830 6.303598 6.508257 6.130711 6.727515 22 C 9.478040 7.376848 7.568545 7.321242 7.830958 23 C 9.563553 7.551233 7.590093 7.509480 7.869106 24 C 8.703848 6.694741 6.549667 6.559681 6.806524 25 C 7.658382 5.494646 5.295507 5.201497 5.506286 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006166 3.633793 2.525196 3.555856 3.570382 28 C 4.588007 4.769669 3.793192 4.696824 4.574578 29 C 4.606986 5.105486 4.333715 5.071825 5.082257 30 C 3.983278 4.384747 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567850 33 H 1.077284 2.825529 3.692168 4.707531 5.891264 34 H 4.685742 2.629676 1.919822 2.489250 3.020642 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922939 5.584492 5.823645 4.937168 5.689688 37 H 8.692401 6.476379 6.810640 6.305104 7.012931 38 H 10.300679 8.246695 8.533912 8.253618 8.808248 39 H 9.012289 7.143715 6.881413 7.027709 7.141087 40 H 7.121743 4.993711 4.564492 4.567915 4.731865 41 H 4.508346 3.890294 2.720842 3.782161 3.658525 42 H 5.430351 6.152466 5.413039 6.115312 6.038828 43 H 4.444122 5.043217 4.676256 5.093721 5.453812 44 H 2.644469 1.086535 2.182126 2.665137 4.135382 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175308 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190746 6.535535 10.546582 7.370384 28 C 6.072750 8.468961 7.879733 11.890312 8.746480 29 C 6.522131 8.910447 8.509876 12.909592 9.522334 30 C 5.827311 8.131676 7.910421 12.690190 9.049160 31 C 4.498132 6.778724 6.559767 11.432964 7.716137 32 H 7.052052 8.484755 7.715495 10.082941 8.017580 33 H 5.477826 7.192264 7.023134 11.447397 8.015579 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157505 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029911 2.675847 4.581718 2.143747 41 H 4.850897 7.107880 6.276027 9.815107 6.929825 42 H 7.579455 9.970217 9.581976 13.932385 10.590944 43 H 6.471760 8.679154 8.599748 13.561370 9.809290 44 H 3.046473 4.663566 4.600956 9.540953 5.745948 45 H 2.627852 3.925913 3.451816 7.858096 4.312728 46 H 2.745332 4.785574 4.143134 8.473781 5.016496 47 H 2.699557 4.527756 4.395856 9.378591 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006738 7.895931 6.684621 27 C 8.710150 9.624328 9.379915 8.153312 7.059989 28 C 10.087059 11.005982 10.743994 9.499092 8.426184 29 C 10.820690 11.836538 11.702805 10.517669 9.367358 30 C 10.277184 11.386833 11.413551 10.326493 9.094327 31 C 8.920608 10.049473 10.131262 9.093683 7.833740 32 H 8.930940 9.494517 9.221130 8.336606 7.697481 33 H 8.978449 10.029720 10.220535 9.389434 8.261684 34 H 5.155883 6.033394 5.851864 4.713785 3.531432 35 H 6.800914 8.063122 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266600 5.286221 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292150 9.094456 8.717537 7.434484 6.438753 42 H 11.895444 12.902685 12.743286 11.538733 10.407958 43 H 10.986002 12.145935 12.257745 11.220838 9.958791 44 H 6.703877 7.875568 8.210817 7.454221 6.206388 45 H 5.301600 6.350075 6.570072 5.804486 4.638576 46 H 6.367070 7.341709 7.213385 6.059420 4.839710 47 H 6.751958 7.895613 8.041545 7.077689 5.777239 48 H 7.782840 8.869975 8.853381 7.735722 6.466100 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741489 6.295212 6.289751 33 H 3.372156 4.275027 4.701517 4.417219 3.537033 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035570 36 H 7.235222 8.259368 9.530756 9.937006 9.109767 37 H 8.321512 9.153148 10.512174 11.130686 10.464696 38 H 10.034529 10.649915 12.032393 12.830697 12.332751 39 H 8.115957 8.191283 9.489128 10.602126 10.550901 40 H 5.859819 6.114949 7.462997 8.459477 8.282745 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359917 3.613789 4.719064 5.486413 5.324584 47 H 3.996870 4.613472 5.525062 5.914067 5.448595 48 H 2.664278 3.040382 3.797227 4.216027 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744143 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363596 5.229079 0.000000 35 H 2.800939 7.010851 4.403121 3.497060 0.000000 36 H 7.760222 9.330515 8.029687 5.263585 5.198599 37 H 9.090230 9.370154 9.046039 5.700970 6.825391 38 H 10.980976 10.308025 10.831894 7.061974 8.935434 39 H 9.390457 8.351614 9.764980 4.975111 8.040537 40 H 7.078914 7.175885 7.736663 2.709734 5.586510 41 H 3.358034 5.072419 4.971992 3.152420 4.414308 42 H 3.376654 6.981781 5.190661 6.903739 5.944637 43 H 2.129093 6.970837 3.771625 6.532973 4.526656 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711528 2.388717 3.253965 46 H 4.352686 7.436750 6.379487 2.562861 3.053879 47 H 4.501121 8.583175 6.690099 3.850247 2.510662 48 H 3.199864 7.605613 5.764093 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269048 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846354 10.143825 7.368302 5.441955 42 H 10.992157 12.208840 13.901581 11.584602 9.481029 43 H 9.604295 11.088590 13.057995 11.499199 9.193509 44 H 5.524506 6.708700 8.680298 7.995918 5.790352 45 H 4.823539 5.486623 7.197568 6.331411 4.286210 46 H 5.803048 6.808359 8.363361 6.282966 3.964110 47 H 5.430707 6.943157 8.821898 7.489555 5.120594 48 H 6.718805 8.075279 9.859767 7.988801 5.621824 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375710 6.438433 6.187963 4.650316 4.327082 47 H 4.724579 6.817899 6.074932 4.769783 4.903829 48 H 3.318897 5.105522 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459100521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060694799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000006 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2101 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2763 2677. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000085 0.000003431 0.000000956 2 9 0.000002117 0.000002986 0.000001323 3 9 -0.000001077 -0.000000850 -0.000000541 4 8 -0.000000556 -0.000000735 -0.000000340 5 7 0.000002963 -0.000000590 0.000000360 6 7 0.000002962 -0.000002346 0.000000067 7 7 0.000004632 -0.000001802 0.000000492 8 7 -0.000001014 0.000000607 0.000000095 9 7 -0.000002941 -0.000005514 -0.000002266 10 6 0.000004045 -0.000002930 0.000000100 11 6 0.000004170 -0.000000482 0.000000835 12 6 0.000001970 0.000000361 0.000000581 13 6 0.000000293 0.000000681 0.000000200 14 6 -0.000000606 0.000002133 0.000000470 15 6 -0.000002351 0.000002362 0.000000148 16 6 -0.000000699 0.000002014 0.000000336 17 6 -0.000000295 0.000002164 0.000000542 18 6 -0.000000874 0.000000716 0.000000180 19 6 -0.000002527 -0.000004505 -0.000001803 20 6 -0.000001411 -0.000000525 -0.000000531 21 6 -0.000001020 -0.000000576 -0.000000609 22 6 -0.000001628 -0.000001806 -0.000000815 23 6 -0.000002211 -0.000003109 -0.000001464 24 6 -0.000002520 -0.000003041 -0.000001693 25 6 -0.000002284 -0.000001737 -0.000000955 26 6 0.000000360 0.000000910 0.000000281 27 6 -0.000000489 -0.000000097 -0.000000035 28 6 -0.000000326 0.000000106 -0.000000001 29 6 0.000000493 0.000001347 0.000000468 30 6 0.000001278 0.000002296 0.000001080 31 6 0.000001276 0.000002021 0.000000926 32 1 0.000004216 -0.000004153 -0.000000264 33 1 0.000004519 0.000000715 0.000001257 34 1 -0.000000802 -0.000000744 -0.000000410 35 1 0.000000062 0.000003144 0.000000955 36 1 -0.000000304 0.000002622 0.000000689 37 1 -0.000000380 0.000000310 0.000000027 38 1 -0.000001151 -0.000001925 -0.000000781 39 1 -0.000003111 -0.000004057 -0.000001902 40 1 -0.000002381 -0.000001780 -0.000001060 41 1 -0.000001100 -0.000001043 -0.000000571 42 1 0.000000565 0.000001463 0.000000534 43 1 0.000002036 0.000003235 0.000001408 44 1 0.000002604 0.000001508 0.000001040 45 1 0.000001885 -0.000000049 0.000000429 46 1 -0.000002989 0.000001312 -0.000000295 47 1 -0.000002959 0.000003388 0.000000324 48 1 -0.000002354 0.000002564 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005514 RMS 0.000001874 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 0.000000047 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 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00213 0.00318 0.00356 0.00654 Eigenvalues --- 0.00869 0.01162 0.01422 0.01691 0.01798 Eigenvalues --- 0.01864 0.01884 0.01942 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02238 0.02243 Eigenvalues --- 0.02253 0.02262 0.02268 0.02281 0.02293 Eigenvalues --- 0.02305 0.02312 0.02323 0.02364 0.02521 Eigenvalues --- 0.02644 0.02742 0.03780 0.03829 0.04596 Eigenvalues --- 0.05007 0.05087 0.05423 0.05453 0.05586 Eigenvalues --- 0.05711 0.05871 0.06002 0.06533 0.06864 Eigenvalues --- 0.07781 0.08132 0.08202 0.09616 0.12888 Eigenvalues --- 0.15029 0.15572 0.15894 0.15913 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16049 0.16090 0.16206 0.16638 0.17465 Eigenvalues --- 0.19142 0.19394 0.21398 0.22045 0.22242 Eigenvalues --- 0.22873 0.22907 0.23296 0.23866 0.24271 Eigenvalues --- 0.24597 0.24842 0.24993 0.24993 0.25105 Eigenvalues --- 0.25210 0.25742 0.25997 0.26101 0.27157 Eigenvalues --- 0.29531 0.30363 0.30743 0.31431 0.32675 Eigenvalues --- 0.33573 0.34199 0.34664 0.34964 0.35039 Eigenvalues --- 0.35083 0.35184 0.35350 0.35863 0.35951 Eigenvalues --- 0.35976 0.36008 0.36033 0.36061 0.36193 Eigenvalues --- 0.36470 0.36499 0.36630 0.37070 0.38617 Eigenvalues --- 0.39378 0.40702 0.41629 0.42749 0.42901 Eigenvalues --- 0.43288 0.43942 0.46133 0.46240 0.46947 Eigenvalues --- 0.47260 0.47453 0.47854 0.48278 0.48400 Eigenvalues --- 0.48888 0.49729 0.50405 0.52057 0.52745 Eigenvalues --- 0.53577 0.53844 0.54979 0.55991 0.60653 Eigenvalues --- 0.63875 0.67749 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.49407570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72605992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13358 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00001 -0.00001 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00001 -0.00001 -0.87094 D7 -2.95283 0.00000 0.00000 -0.00001 -0.00001 -2.95284 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07648 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 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D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.975752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099821 6.702082 2 9 0 -1.709362 11.024756 3.033189 3 9 0 2.316028 9.186764 -0.080012 4 8 0 1.179730 8.318063 4.482413 5 7 0 1.080738 11.283608 4.984203 6 7 0 2.361071 11.070216 5.349724 7 7 0 2.169885 13.016197 4.216796 8 7 0 -0.477955 7.325384 6.511310 9 7 0 3.571159 4.011339 12.033621 10 6 0 2.970098 12.136214 4.868180 11 6 0 0.988212 12.440462 4.307637 12 6 0 0.046278 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235429 14 6 0 -1.255444 8.315263 4.392890 15 6 0 -1.255343 7.085053 3.484848 16 6 0 -1.424482 7.891939 5.821396 17 6 0 -2.169798 7.374129 8.069782 18 6 0 -0.875851 7.028293 7.794872 19 6 0 2.817532 4.523257 11.316928 20 6 0 0.070059 6.386977 8.713328 21 6 0 -0.203009 6.285313 10.081245 22 6 0 0.691496 5.673537 10.937460 23 6 0 1.888503 5.153244 10.435207 24 6 0 2.174786 5.253271 9.071260 25 6 0 1.270575 5.864753 8.223007 26 6 0 0.188449 9.632094 2.808211 27 6 0 1.219075 9.180635 1.990393 28 6 0 1.312068 9.638362 0.689185 29 6 0 0.412569 10.539322 0.150875 30 6 0 -0.617439 11.000302 0.958851 31 6 0 -0.707421 10.540684 2.257243 32 1 0 4.028833 12.286878 4.998388 33 1 0 0.053879 12.812393 3.921333 34 1 0 1.008404 7.866708 5.325718 35 1 0 -2.084547 8.968651 4.122050 36 1 0 -2.727073 7.230007 8.978970 37 1 0 -1.115797 6.699072 10.485747 38 1 0 0.474494 5.601302 11.993158 39 1 0 3.099713 4.850780 8.684583 40 1 0 1.485512 5.937233 7.167406 41 1 0 1.940646 8.479196 2.377236 42 1 0 0.521413 10.872238 -0.870349 43 1 0 -1.345853 11.710579 0.596885 44 1 0 -0.908375 10.830189 5.203848 45 1 0 0.195549 9.918134 6.240520 46 1 0 -0.401541 6.452386 3.719459 47 1 0 -2.168112 6.509006 3.625467 48 1 0 -1.191337 7.382903 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380035 3.414399 5.618627 3.009327 0.000000 6 N 6.192365 4.683676 5.747300 3.118035 1.348478 7 N 7.487657 4.518332 5.757471 4.808682 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519858 9 N 9.329233 12.572975 13.232554 9.015961 10.429879 10 C 7.357295 5.147804 5.797557 4.234680 2.076074 11 C 6.301061 3.302324 5.621486 4.130545 1.343359 12 C 3.965803 2.907139 5.890828 2.415277 1.441416 13 C 3.993305 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789800 2.436821 3.823411 15 C 3.753631 3.991415 5.466271 2.906034 5.033210 16 C 1.732056 4.203545 7.105955 2.959117 4.298887 17 C 1.712432 6.237495 9.477733 4.997957 5.947336 18 C 2.538716 6.272168 8.767035 4.106253 5.462216 19 C 8.172785 11.462224 12.324368 7.987086 9.424553 20 C 3.975968 7.545814 9.497685 4.781329 6.237374 21 C 4.689597 8.625921 10.863476 6.114815 7.253330 22 C 6.060854 9.842620 11.677609 6.992819 8.189363 23 C 6.749918 10.109854 11.270399 6.778952 8.243014 24 C 6.283564 9.211675 9.961833 5.607192 7.366542 25 C 4.971302 7.901890 9.003824 4.474262 6.315843 26 C 5.201640 2.364701 3.614795 2.347822 2.873782 27 C 6.351868 3.614409 2.343058 2.637374 3.661220 28 C 7.501673 4.067615 1.342959 4.018617 4.605164 29 C 7.736386 3.611921 2.346461 4.927956 4.935734 30 C 6.827432 2.344306 3.601858 4.779091 4.378073 31 C 5.525198 1.356578 4.054270 3.667801 3.344512 32 H 8.274159 6.195308 6.191491 4.912750 3.114164 33 H 6.218873 2.663356 5.854338 4.667050 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434687 35 H 2.842292 2.356683 6.088511 3.347929 4.015141 36 H 2.443599 7.126582 10.551158 6.055247 6.847574 37 H 4.412083 8.637388 11.384257 6.628016 7.490642 38 H 6.755333 10.698791 12.728246 8.018070 9.043317 39 H 7.106303 9.653157 9.809845 5.776385 7.690927 40 H 4.913046 7.292590 7.985880 3.601533 5.789123 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895579 43 H 7.261586 2.556965 4.498578 5.743262 5.031819 44 H 3.697518 2.321895 6.404436 3.345360 2.051927 45 H 3.620801 3.891050 6.706748 2.572894 2.055824 46 H 4.226016 4.804990 5.412762 2.561887 5.209360 47 H 3.540327 4.577471 6.403786 3.900652 5.932791 48 H 4.648109 3.726059 4.680295 3.266283 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840777 6.682903 0.000000 9 N 9.796251 12.006406 7.607506 0.000000 10 C 1.318768 1.356102 6.142722 10.849811 0.000000 11 C 2.201876 1.317602 5.759326 11.722310 2.081982 12 C 2.438211 3.586494 3.289151 9.915020 3.465775 13 C 3.204469 4.416958 2.956867 9.967437 4.226273 14 C 4.645910 5.819164 2.464153 10.010027 5.716711 15 C 5.695414 6.888135 3.133937 10.287097 6.729205 16 C 4.965312 6.461596 1.301107 8.866072 6.183431 17 C 6.448919 8.093904 2.300770 7.744609 7.703651 18 C 5.726566 7.611447 1.376269 6.844334 7.031907 19 C 8.870094 11.088793 6.465765 1.159165 9.978313 20 C 6.204458 8.280979 2.455568 5.378262 7.499941 21 C 7.201188 9.237271 3.728509 4.819448 8.454449 22 C 7.945717 10.063180 4.866931 3.500990 9.153927 23 C 7.816394 10.028650 5.071024 2.586543 8.995749 24 C 6.908067 9.155810 4.228952 3.502547 8.103907 25 C 6.044980 8.246310 2.849685 4.821682 7.312624 26 C 3.639749 4.166816 4.413382 11.320062 4.272197 27 C 4.019923 4.535686 5.173060 11.537779 4.481428 28 C 4.987107 4.958796 6.515458 12.863247 5.143183 29 C 5.577324 5.074917 7.181752 13.920880 5.598570 30 C 5.306238 4.737849 6.659900 13.749199 5.426193 31 C 4.388563 4.271640 5.337405 12.510642 4.784022 32 H 2.094071 2.144407 6.871426 10.871454 1.077299 33 H 3.224688 2.146233 6.090820 12.475537 3.139757 34 H 3.477464 5.394069 1.976846 8.150309 4.720834 35 H 5.068262 5.872972 3.315120 10.915809 6.011622 36 H 7.335384 8.952011 3.340206 7.704443 8.568969 37 H 7.587770 9.486913 4.073728 5.620265 8.821231 38 H 8.809281 10.877814 5.824971 3.481229 9.984910 39 H 7.095652 9.354129 4.862766 3.484677 8.225526 40 H 5.515260 7.699753 2.492515 5.633741 6.776268 41 H 3.965580 4.901113 4.926610 10.764111 4.542946 42 H 6.489441 5.761343 8.250321 14.929345 6.365879 43 H 6.061420 5.212370 7.413744 14.637425 6.087081 44 H 3.281489 3.902382 3.765418 10.639959 4.106206 45 H 2.609655 4.194217 2.692450 8.935602 3.808060 46 H 5.622646 7.067049 2.926157 9.532384 6.707713 47 H 6.655163 7.842922 3.442556 10.482110 7.720817 48 H 5.889256 6.796279 4.133899 11.228959 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891771 2.504520 1.499468 2.477726 17 C 7.056521 4.643604 4.773667 3.904012 4.684166 18 C 6.702769 4.262987 4.240914 3.657030 4.327071 19 C 10.731202 8.840052 8.887354 8.883172 9.191985 20 C 7.543063 5.242807 5.253159 4.913393 5.438843 21 C 8.522876 6.303635 6.508281 6.130718 6.727514 22 C 9.478073 7.376873 7.568564 7.321249 7.830963 23 C 9.563534 7.551221 7.590092 7.509485 7.869126 24 C 8.703779 6.694692 6.549644 6.559681 6.806556 25 C 7.658315 5.494595 5.295481 5.201496 5.506318 26 C 3.282504 2.527399 1.516877 2.515965 3.004961 27 C 4.006169 3.633794 2.525196 3.555855 3.570379 28 C 4.588011 4.769669 3.793192 4.696823 4.574574 29 C 4.606991 5.105486 4.333715 5.071824 5.082252 30 C 3.983282 4.384747 3.832076 4.405577 4.702846 31 C 3.269318 3.083171 2.547179 3.132701 3.707913 32 H 3.121875 4.451569 5.122997 6.638068 7.567847 33 H 1.077284 2.825529 3.692169 4.707534 5.891265 34 H 4.685736 2.629671 1.919821 2.489252 3.020652 35 H 4.640017 2.755354 2.157844 1.089807 2.154425 36 H 7.922976 5.584522 5.823657 4.937166 5.689673 37 H 8.692494 6.476452 6.810683 6.305115 7.012919 38 H 10.300741 8.246741 8.533942 8.253627 8.808246 39 H 9.012179 7.143638 6.881374 7.027707 7.141130 40 H 7.121627 4.993620 4.564440 4.567911 4.731914 41 H 4.508348 3.890295 2.720843 3.782160 3.658523 42 H 5.430356 6.152466 5.413039 6.115311 6.038822 43 H 4.444126 5.043217 4.676256 5.093721 5.453807 44 H 2.644469 1.086535 2.182126 2.665139 4.135383 45 H 3.275132 1.087446 2.157118 2.843997 4.210127 46 H 6.175307 4.172207 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598856 5.685170 0.000000 20 C 3.586341 2.530925 1.466149 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393472 3.764013 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520771 4.937247 3.753166 2.447257 2.417287 25 C 4.140114 3.760035 2.478763 3.710126 1.397988 26 C 3.835227 6.192242 5.725322 10.266964 6.739081 27 C 4.829670 7.190750 6.535539 10.546586 7.370388 28 C 6.072750 8.468964 7.879737 11.890317 8.746484 29 C 6.522132 8.910452 8.509880 12.909594 9.522337 30 C 5.827313 8.131684 7.910425 12.690188 9.049162 31 C 4.498134 6.778733 6.559771 11.432962 7.716139 32 H 7.052055 8.484786 7.715502 10.082907 8.017575 33 H 5.477833 7.192293 7.023141 11.447374 8.015575 34 H 2.482995 4.227705 3.217154 7.095506 3.813921 35 H 2.117255 4.258444 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598120 2.933465 37 H 4.824354 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635228 2.666326 3.396784 39 H 6.157502 5.874779 4.619336 2.667609 3.396989 40 H 3.755088 4.029919 2.675848 4.581718 2.143747 41 H 4.850896 7.107883 6.276031 9.815114 6.929830 42 H 7.579455 9.970222 9.581979 13.932388 10.590947 43 H 6.471762 8.679162 8.599751 13.561367 9.809291 44 H 3.046480 4.663594 4.600965 9.540939 5.745948 45 H 2.627857 3.925943 3.451824 7.858079 4.312725 46 H 2.745334 4.785567 4.143143 8.473813 5.016514 47 H 2.699554 4.527734 4.395855 9.378615 5.559733 48 H 3.427597 5.714346 5.376030 10.151422 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420635 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382404 0.000000 26 C 8.015685 9.055822 9.006739 7.895911 6.684599 27 C 8.710172 9.624348 9.379920 8.153297 7.059971 28 C 10.087081 11.006003 10.743999 9.499079 8.426169 29 C 10.820711 11.836557 11.702808 10.517653 9.367341 30 C 10.277205 11.386850 11.413551 10.326474 9.094306 31 C 8.920629 10.049490 10.131260 9.093662 7.833718 32 H 8.930997 9.494560 9.221103 8.336511 7.697392 33 H 8.978490 10.029748 10.220516 9.389373 8.261625 34 H 5.155906 6.033413 5.851866 4.713766 3.531407 35 H 6.800918 8.063125 8.378448 7.512698 6.140754 36 H 2.911762 4.236142 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717544 7.434472 6.438738 42 H 11.895465 12.902704 12.743289 11.538719 10.407943 43 H 10.986022 12.145952 12.257743 11.220818 9.958770 44 H 6.703912 7.875592 8.210806 7.454178 6.206343 45 H 5.301642 6.350103 6.570058 5.804431 4.638516 46 H 6.367075 7.341721 7.213414 6.059465 4.839754 47 H 6.751943 7.895607 8.041565 7.077732 5.777283 48 H 7.782842 8.869983 8.853403 7.735755 6.466131 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741488 6.295213 6.289752 33 H 3.372159 4.275030 4.701521 4.417224 3.537038 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235231 8.259374 9.530760 9.937012 9.109775 37 H 8.321552 9.153186 10.512211 11.130723 10.464735 38 H 10.034559 10.649946 12.032423 12.830727 12.332780 39 H 8.115921 8.191253 9.489100 10.602096 10.550866 40 H 5.859774 6.114908 7.462961 8.459441 8.282706 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125092 5.452345 46 H 3.359911 3.613780 4.719053 5.486403 5.324576 47 H 3.996869 4.613470 5.525059 5.914064 5.448593 48 H 2.664277 3.040383 3.797225 4.216022 3.950728 31 32 33 34 35 31 C 0.000000 32 H 5.744143 0.000000 33 H 2.917094 4.151684 0.000000 34 H 4.416983 5.363585 5.229074 0.000000 35 H 2.800941 7.010850 4.403124 3.497061 0.000000 36 H 7.760232 9.330555 8.029721 5.263595 5.198595 37 H 9.090271 9.370267 9.046124 5.701008 6.825401 38 H 10.981005 10.308107 10.831949 7.062003 8.935439 39 H 9.390420 8.351458 9.764883 4.975075 8.040529 40 H 7.078871 7.175731 7.736562 2.709672 5.586502 41 H 3.358034 5.072417 4.971994 3.152422 4.414309 42 H 3.376654 6.981783 5.190666 6.903740 5.944638 43 H 2.129093 6.970839 3.771630 6.532972 4.526658 44 H 2.967605 5.151716 2.549492 3.531446 2.453363 45 H 4.131516 4.674175 3.711527 2.388713 3.253962 46 H 4.352680 7.436745 6.379487 2.562873 3.053879 47 H 4.501120 8.583173 6.690102 3.850254 2.510663 48 H 3.199859 7.605613 5.764093 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269026 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300700 4.942762 4.289724 0.000000 40 H 4.764337 4.284693 4.941953 2.467357 0.000000 41 H 8.181136 8.846391 10.143857 7.368274 5.441916 42 H 10.992161 12.208877 13.901611 11.584573 9.480995 43 H 9.604304 11.088630 13.058023 11.499163 9.193470 44 H 5.524538 6.708771 8.680341 7.995850 5.790274 45 H 4.823573 5.486706 7.197618 6.331327 4.286105 46 H 5.803038 6.808352 8.363365 6.283023 3.964176 47 H 5.430679 6.943121 8.821879 7.489616 5.120666 48 H 6.718790 8.075272 9.859770 7.988844 5.621868 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240347 4.710688 0.000000 45 H 4.476704 7.181989 6.118774 1.767818 0.000000 46 H 3.375702 6.438422 6.187955 4.650317 4.327086 47 H 4.724577 6.817896 6.074930 4.769785 4.903830 48 H 3.318900 5.105516 4.706286 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2455196133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2056790502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000019 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000002 0.000003527 0.000001158 2 9 0.000001894 0.000003072 0.000001501 3 9 -0.000001324 -0.000000751 -0.000000348 4 8 -0.000000476 -0.000000702 -0.000000290 5 7 0.000002867 -0.000001152 0.000001100 6 7 0.000002896 -0.000002325 -0.000000455 7 7 0.000005008 -0.000001718 0.000000833 8 7 -0.000001051 0.000000842 -0.000000461 9 7 -0.000003164 -0.000005375 -0.000002491 10 6 0.000003815 -0.000002680 0.000000063 11 6 0.000004360 -0.000000706 0.000000335 12 6 0.000002111 0.000000551 0.000000592 13 6 0.000000197 0.000000599 0.000000515 14 6 -0.000000472 0.000002238 0.000000536 15 6 -0.000002398 0.000002345 0.000000183 16 6 -0.000000536 0.000001635 0.000000718 17 6 -0.000000863 0.000002239 0.000000631 18 6 -0.000001072 0.000001031 -0.000000407 19 6 -0.000002629 -0.000004426 -0.000001876 20 6 -0.000001324 -0.000000605 -0.000000341 21 6 -0.000000999 -0.000000701 0.000000138 22 6 -0.000001250 -0.000001901 -0.000000981 23 6 -0.000002214 -0.000003115 -0.000001352 24 6 -0.000002669 -0.000003111 -0.000001322 25 6 -0.000001647 -0.000002052 -0.000001222 26 6 0.000000487 0.000000739 0.000000530 27 6 -0.000000227 -0.000000217 -0.000000298 28 6 -0.000000333 0.000000241 -0.000000355 29 6 0.000000658 0.000001198 0.000000625 30 6 0.000001439 0.000002303 0.000000800 31 6 0.000001120 0.000002203 0.000000634 32 1 0.000004164 -0.000004171 -0.000000258 33 1 0.000004304 0.000000895 0.000001188 34 1 -0.000000833 -0.000000735 -0.000000462 35 1 0.000000012 0.000003171 0.000000894 36 1 -0.000000282 0.000002559 0.000000733 37 1 -0.000000420 0.000000418 -0.000000007 38 1 -0.000001161 -0.000001856 -0.000000874 39 1 -0.000003172 -0.000004057 -0.000001940 40 1 -0.000002461 -0.000001784 -0.000001103 41 1 -0.000001132 -0.000001021 -0.000000494 42 1 0.000000562 0.000001437 0.000000624 43 1 0.000002010 0.000003232 0.000001459 44 1 0.000002528 0.000001503 0.000001044 45 1 0.000001888 -0.000000092 0.000000354 46 1 -0.000002976 0.000001326 -0.000000301 47 1 -0.000002923 0.000003417 0.000000322 48 1 -0.000002313 0.000002537 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000102 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= 5.14D-11 DEPred=-1.98D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00239 0.00284 0.00351 0.00648 Eigenvalues --- 0.00868 0.01162 0.01423 0.01692 0.01797 Eigenvalues --- 0.01862 0.01883 0.01942 0.02115 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02294 Eigenvalues --- 0.02308 0.02312 0.02324 0.02363 0.02513 Eigenvalues --- 0.02661 0.02713 0.03781 0.03831 0.04594 Eigenvalues --- 0.04986 0.05067 0.05408 0.05454 0.05588 Eigenvalues --- 0.05711 0.05973 0.05982 0.06532 0.06854 Eigenvalues --- 0.07770 0.07972 0.08208 0.09628 0.12886 Eigenvalues --- 0.14921 0.15586 0.15890 0.15910 0.15992 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16046 0.16083 0.16204 0.16641 0.17468 Eigenvalues --- 0.19161 0.19420 0.21322 0.22047 0.22283 Eigenvalues --- 0.22891 0.22901 0.23277 0.23870 0.24261 Eigenvalues --- 0.24594 0.24830 0.24982 0.24991 0.25110 Eigenvalues --- 0.25202 0.25730 0.25988 0.26061 0.27180 Eigenvalues --- 0.29554 0.30323 0.30761 0.31481 0.32660 Eigenvalues --- 0.33596 0.34295 0.34637 0.34964 0.35046 Eigenvalues --- 0.35080 0.35191 0.35348 0.35864 0.35952 Eigenvalues --- 0.35970 0.36007 0.36034 0.36065 0.36190 Eigenvalues --- 0.36467 0.36500 0.36652 0.37046 0.38616 Eigenvalues --- 0.39395 0.40714 0.41606 0.42703 0.42979 Eigenvalues --- 0.43346 0.44070 0.46115 0.46212 0.47095 Eigenvalues --- 0.47239 0.47425 0.47752 0.48265 0.48464 Eigenvalues --- 0.48912 0.49798 0.50325 0.51969 0.52663 Eigenvalues --- 0.53565 0.53849 0.55002 0.56017 0.60677 Eigenvalues --- 0.64058 0.67765 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.07772389D-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= 1.92321376D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 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0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.534494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099852 6.702091 2 9 0 -1.709375 11.024737 3.033173 3 9 0 2.316061 9.186785 -0.079993 4 8 0 1.179737 8.318078 4.482425 5 7 0 1.080710 11.283622 4.984209 6 7 0 2.361041 11.070247 5.349744 7 7 0 2.169845 13.016221 4.216807 8 7 0 -0.477955 7.325370 6.511302 9 7 0 3.571148 4.011296 12.033600 10 6 0 2.970061 12.136251 4.868204 11 6 0 0.988178 12.440471 4.307634 12 6 0 0.046259 10.312487 5.238149 13 6 0 0.063992 9.133625 4.235432 14 6 0 -1.255438 8.315253 4.392885 15 6 0 -1.255316 7.085038 3.484849 16 6 0 -1.424479 7.891935 5.821392 17 6 0 -2.169784 7.374160 8.069790 18 6 0 -0.875845 7.028299 7.794871 19 6 0 2.817524 4.523223 11.316911 20 6 0 0.070063 6.386975 8.713324 21 6 0 -0.202961 6.285392 10.081256 22 6 0 0.691541 5.673606 10.937467 23 6 0 1.888499 5.153221 10.435194 24 6 0 2.174738 5.253167 9.071233 25 6 0 1.270531 5.864660 8.222982 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219091 9.180646 1.990404 28 6 0 1.312090 9.638372 0.689195 29 6 0 0.412585 10.539322 0.150877 30 6 0 -0.617434 11.000291 0.958844 31 6 0 -0.707423 10.540674 2.257236 32 1 0 4.028793 12.286928 4.998424 33 1 0 0.053845 12.812390 3.921318 34 1 0 1.008406 7.866715 5.325725 35 1 0 -2.084545 8.968631 4.122036 36 1 0 -2.727052 7.230049 8.978985 37 1 0 -1.115709 6.699227 10.485770 38 1 0 0.474574 5.601435 11.993177 39 1 0 3.099629 4.850604 8.684541 40 1 0 1.485433 5.937079 7.167370 41 1 0 1.940668 8.479217 2.377255 42 1 0 0.521434 10.872237 -0.870346 43 1 0 -1.345853 11.710560 0.596872 44 1 0 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6.237483 9.477730 4.997946 5.947303 18 C 2.538715 6.272165 8.767029 4.106245 5.462207 19 C 8.172784 11.462234 12.324353 7.987082 9.424576 20 C 3.975968 7.545817 9.497677 4.781323 6.237376 21 C 4.689599 8.625899 10.863449 6.114783 7.253275 22 C 6.060855 9.842604 11.677581 6.992791 8.189323 23 C 6.749917 10.109862 11.270386 6.778947 8.243032 24 C 6.283562 9.211705 9.961840 5.607216 7.366617 25 C 4.971299 7.901921 9.003835 4.474291 6.315919 26 C 5.201630 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614410 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827423 2.344307 3.601858 4.779091 4.378074 31 C 5.525186 1.356578 4.054270 3.667802 3.344514 32 H 8.274116 6.195314 6.191499 4.912753 3.114164 33 H 6.218834 2.663353 5.854325 4.667045 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443601 7.126570 10.551155 6.055234 6.847535 37 H 4.412085 8.637341 11.384214 6.627963 7.490534 38 H 6.755336 10.698762 12.728206 8.018030 9.043245 39 H 7.106300 9.653206 9.809867 5.776430 7.691048 40 H 4.913040 7.292643 7.985912 3.601602 5.789259 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261576 2.556965 4.498578 5.743262 5.031820 44 H 3.697475 2.321897 6.404436 3.345359 2.051927 45 H 3.620757 3.891052 6.706747 2.572892 2.055823 46 H 4.226037 4.804993 5.412771 2.561888 5.209360 47 H 3.540368 4.577470 6.403790 3.900653 5.932791 48 H 4.648133 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796280 12.006439 7.607504 0.000000 10 C 1.318768 1.356101 6.142733 10.849844 0.000000 11 C 2.201876 1.317602 5.759336 11.722341 2.081982 12 C 2.438211 3.586493 3.289162 9.915040 3.465775 13 C 3.204471 4.416958 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464150 10.010021 5.716713 15 C 5.695416 6.888136 3.133922 10.287070 6.729207 16 C 4.965308 6.461591 1.301107 8.866070 6.183427 17 C 6.448883 8.093869 2.300771 7.744607 7.703614 18 C 5.726555 7.611437 1.376269 6.844332 7.031895 19 C 8.870118 11.088822 6.465763 1.159165 9.978341 20 C 6.204458 8.280982 2.455568 5.378260 7.499941 21 C 7.201122 9.237209 3.728505 4.819447 8.454379 22 C 7.945667 10.063133 4.866927 3.500989 9.153873 23 C 7.816413 10.028672 5.071023 2.586543 8.995769 24 C 6.908156 9.155899 4.228954 3.502546 8.104001 25 C 6.045069 8.246395 2.849690 4.821681 7.312715 26 C 3.639753 4.166816 4.413383 11.320061 4.272201 27 C 4.019926 4.535685 5.173059 11.537770 4.481432 28 C 4.987111 4.958795 6.515456 12.863237 5.143188 29 C 5.577327 5.074916 7.181751 13.920875 5.598575 30 C 5.306242 4.737850 6.659901 13.749200 5.426198 31 C 4.388567 4.271641 5.337407 12.510646 4.784026 32 H 2.094071 2.144407 6.871436 10.871487 1.077299 33 H 3.224688 2.146233 6.090830 12.475568 3.139757 34 H 3.477473 5.394075 1.976845 8.150306 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335340 8.951968 3.340207 7.704439 8.568923 37 H 7.587646 9.486789 4.073718 5.620266 8.821099 38 H 8.809193 10.877726 5.824965 3.481228 9.984814 39 H 7.095798 9.354274 4.862772 3.484676 8.225684 40 H 5.515422 7.699902 2.492524 5.633742 6.776432 41 H 3.965583 4.901110 4.926606 10.764097 4.542949 42 H 6.489444 5.761342 8.250320 14.929337 6.365883 43 H 6.061424 5.212372 7.413745 14.637429 6.087086 44 H 3.281489 3.902383 3.765428 10.639981 4.106206 45 H 2.609654 4.194217 2.692463 8.935626 3.808059 46 H 5.622648 7.067051 2.926135 9.532347 6.707717 47 H 6.655165 7.842922 3.442542 10.482081 7.720819 48 H 5.889257 6.796279 4.133885 11.228929 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056490 4.643577 4.773655 3.904013 4.684179 18 C 6.702761 4.262979 4.240908 3.657028 4.327067 19 C 10.731229 8.840070 8.887356 8.883167 9.191960 20 C 7.543067 5.242810 5.253156 4.913390 5.438831 21 C 8.522823 6.303593 6.508253 6.130710 6.727516 22 C 9.478034 7.376844 7.568542 7.321241 7.830958 23 C 9.563555 7.551235 7.590092 7.509480 7.869104 24 C 8.703857 6.694750 6.549670 6.559681 6.806520 25 C 7.658392 5.494656 5.295510 5.201497 5.506282 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633793 2.525196 3.555857 3.570382 28 C 4.588003 4.769669 3.793193 4.696825 4.574578 29 C 4.606984 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077285 2.825529 3.692165 4.707530 5.891261 34 H 4.685740 2.629676 1.919822 2.489251 3.020643 35 H 4.640016 2.755355 2.157845 1.089807 2.154425 36 H 7.922939 5.584490 5.823644 4.937168 5.689690 37 H 8.692386 6.476367 6.810632 6.305102 7.012933 38 H 10.300668 8.246688 8.533906 8.253617 8.808249 39 H 9.012304 7.143728 6.881420 7.027710 7.141081 40 H 7.121760 4.993728 4.564501 4.567916 4.731858 41 H 4.508341 3.890294 2.720842 3.782161 3.658525 42 H 5.430349 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843995 4.210124 46 H 6.175305 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713759 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140117 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192233 5.725316 10.266963 6.739077 27 C 4.829670 7.190745 6.535533 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522131 8.910447 8.509875 12.909589 9.522332 30 C 5.827312 8.131677 7.910421 12.690189 9.049160 31 C 4.498132 6.778724 6.559767 11.432965 7.716138 32 H 7.052050 8.484747 7.715489 10.082935 8.017573 33 H 5.477828 7.192266 7.023136 11.447402 8.015581 34 H 2.482993 4.227694 3.217146 7.095502 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479251 1.076081 2.206762 6.598116 2.933463 37 H 4.824346 2.720949 2.721536 4.571227 2.155254 38 H 6.851549 5.052538 4.635229 2.666326 3.396783 39 H 6.157505 5.874773 4.619336 2.667608 3.396989 40 H 3.755091 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276024 9.815102 6.929821 42 H 7.579455 9.970218 9.581975 13.932381 10.590942 43 H 6.471761 8.679155 8.599748 13.561370 9.809290 44 H 3.046474 4.663567 4.600959 9.540958 5.745952 45 H 2.627850 3.925908 3.451815 7.858101 4.312729 46 H 2.745332 4.785575 4.143133 8.473777 5.016494 47 H 2.699558 4.527759 4.395856 9.378588 5.559724 48 H 3.427598 5.714359 5.376025 10.151394 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006737 7.895933 6.684623 27 C 8.710144 9.624322 9.379912 8.153312 7.059989 28 C 10.087054 11.005977 10.743990 9.499092 8.426184 29 C 10.820685 11.836533 11.702802 10.517669 9.367359 30 C 10.277181 11.386830 11.413551 10.326495 9.094329 31 C 8.920605 10.049470 10.131262 9.093687 7.833744 32 H 8.930921 9.494499 9.221123 8.336612 7.697488 33 H 8.978445 10.029717 10.220538 9.389444 8.261694 34 H 5.155877 6.033388 5.851862 4.713787 3.531435 35 H 6.800914 8.063122 8.378448 7.512703 6.140760 36 H 2.911771 4.236147 5.266600 5.286220 4.291445 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292144 9.094449 8.717532 7.434482 6.438752 42 H 11.895440 12.902680 12.743283 11.538733 10.407959 43 H 10.986000 12.145933 12.257745 11.220841 9.958794 44 H 6.703875 7.875568 8.210822 7.454232 6.206398 45 H 5.301594 6.350071 6.570076 5.804498 4.638588 46 H 6.367071 7.341709 7.213382 6.059415 4.839705 47 H 6.751961 7.895614 8.041543 7.077682 5.777233 48 H 7.782840 8.869975 8.853379 7.735718 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741496 6.295220 6.289759 33 H 3.372150 4.275020 4.701509 4.417212 3.537028 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235221 8.259367 9.530756 9.937007 9.109768 37 H 8.321504 9.153140 10.512167 11.130679 10.464690 38 H 10.034523 10.649907 12.032385 12.830691 12.332746 39 H 8.115962 8.191286 9.489130 10.602129 10.550905 40 H 5.859825 6.114953 7.463000 8.459481 8.282751 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996870 4.613472 5.525062 5.914067 5.448595 48 H 2.664277 3.040383 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917086 4.151684 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497061 0.000000 36 H 7.760222 9.330506 8.029690 5.263583 5.198600 37 H 9.090224 9.370126 9.046029 5.700961 6.825390 38 H 10.980972 10.308000 10.831888 7.061967 8.935433 39 H 9.390463 8.351630 9.764995 4.975117 8.040538 40 H 7.078921 7.175904 7.736679 2.709743 5.586512 41 H 3.358034 5.072422 4.971984 3.152419 4.414309 42 H 3.376654 6.981790 5.190653 6.903739 5.944638 43 H 2.129093 6.970845 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352685 7.436750 6.379483 2.562861 3.053879 47 H 4.501120 8.583176 6.690098 3.850247 2.510663 48 H 3.199863 7.605616 5.764088 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269052 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764321 4.284692 4.941954 2.467360 0.000000 41 H 8.181129 8.846345 10.143817 7.368303 5.441958 42 H 10.992157 12.208834 13.901575 11.584603 9.481032 43 H 9.604297 11.088585 13.057991 11.499205 9.193515 44 H 5.524507 6.708692 8.680295 7.995933 5.790368 45 H 4.823535 5.486609 7.197560 6.331428 4.286230 46 H 5.803050 6.808362 8.363362 6.282959 3.964100 47 H 5.430710 6.943164 8.821902 7.489545 5.120582 48 H 6.718807 8.075280 9.859768 7.988796 5.621818 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650316 4.327082 47 H 4.724579 6.817898 6.074932 4.769784 4.903828 48 H 3.318898 5.105521 4.706292 4.427598 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459175861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060770149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000024 0.000018 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2030 999. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003359 0.000000961 2 9 0.000002164 0.000002964 0.000001295 3 9 -0.000001009 -0.000000880 -0.000000593 4 8 -0.000000470 -0.000000736 -0.000000365 5 7 0.000003153 -0.000000582 0.000000267 6 7 0.000002930 -0.000002328 0.000000124 7 7 0.000004781 -0.000001877 0.000000490 8 7 -0.000001042 0.000000615 0.000000066 9 7 -0.000002917 -0.000005524 -0.000002244 10 6 0.000003982 -0.000002918 0.000000043 11 6 0.000003987 -0.000000422 0.000000959 12 6 0.000001954 0.000000350 0.000000544 13 6 0.000000197 0.000000626 0.000000140 14 6 -0.000000635 0.000002119 0.000000457 15 6 -0.000002360 0.000002418 0.000000186 16 6 -0.000000605 0.000002030 0.000000373 17 6 -0.000000353 0.000002228 0.000000515 18 6 -0.000000845 0.000000684 0.000000214 19 6 -0.000002631 -0.000004437 -0.000001897 20 6 -0.000001380 -0.000000552 -0.000000504 21 6 -0.000001072 -0.000000545 -0.000000614 22 6 -0.000001569 -0.000001838 -0.000000838 23 6 -0.000002139 -0.000003151 -0.000001448 24 6 -0.000002494 -0.000003056 -0.000001590 25 6 -0.000002312 -0.000001714 -0.000000993 26 6 0.000000357 0.000000931 0.000000286 27 6 -0.000000457 -0.000000103 -0.000000055 28 6 -0.000000396 0.000000114 0.000000105 29 6 0.000000503 0.000001357 0.000000443 30 6 0.000001279 0.000002302 0.000001085 31 6 0.000001217 0.000002053 0.000000955 32 1 0.000004209 -0.000004160 -0.000000270 33 1 0.000004486 0.000000726 0.000001271 34 1 -0.000000832 -0.000000772 -0.000000377 35 1 0.000000077 0.000003139 0.000000960 36 1 -0.000000297 0.000002634 0.000000697 37 1 -0.000000378 0.000000288 0.000000019 38 1 -0.000001176 -0.000001912 -0.000000773 39 1 -0.000003125 -0.000004051 -0.000001926 40 1 -0.000002381 -0.000001781 -0.000001067 41 1 -0.000001111 -0.000001048 -0.000000583 42 1 0.000000555 0.000001472 0.000000524 43 1 0.000002037 0.000003235 0.000001412 44 1 0.000002594 0.000001534 0.000001039 45 1 0.000001901 -0.000000047 0.000000447 46 1 -0.000002977 0.000001297 -0.000000291 47 1 -0.000002952 0.000003390 0.000000320 48 1 -0.000002359 0.000002567 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000051 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= -1.50D-11 DEPred=-3.53D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00216 0.00313 0.00350 0.00653 Eigenvalues --- 0.00870 0.01164 0.01429 0.01692 0.01799 Eigenvalues --- 0.01864 0.01887 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02294 Eigenvalues --- 0.02306 0.02312 0.02324 0.02368 0.02526 Eigenvalues --- 0.02661 0.02746 0.03779 0.03830 0.04599 Eigenvalues --- 0.05010 0.05100 0.05428 0.05458 0.05588 Eigenvalues --- 0.05711 0.05879 0.06009 0.06531 0.06895 Eigenvalues --- 0.07784 0.08129 0.08207 0.09623 0.12900 Eigenvalues --- 0.15037 0.15570 0.15901 0.15911 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16053 0.16088 0.16209 0.16647 0.17473 Eigenvalues --- 0.19155 0.19392 0.21445 0.22046 0.22244 Eigenvalues --- 0.22877 0.22922 0.23321 0.23867 0.24290 Eigenvalues --- 0.24602 0.24839 0.24985 0.24995 0.25114 Eigenvalues --- 0.25234 0.25739 0.26000 0.26111 0.27172 Eigenvalues --- 0.29534 0.30373 0.30753 0.31509 0.32671 Eigenvalues --- 0.33546 0.34223 0.34665 0.34964 0.35046 Eigenvalues --- 0.35090 0.35193 0.35352 0.35865 0.35951 Eigenvalues --- 0.35980 0.36010 0.36037 0.36064 0.36195 Eigenvalues --- 0.36467 0.36504 0.36642 0.37125 0.38622 Eigenvalues --- 0.39408 0.40755 0.41627 0.42846 0.43016 Eigenvalues --- 0.43316 0.44027 0.46140 0.46223 0.47057 Eigenvalues --- 0.47262 0.47439 0.47832 0.48271 0.48524 Eigenvalues --- 0.48914 0.49787 0.50363 0.51977 0.52728 Eigenvalues --- 0.53609 0.53851 0.55023 0.55996 0.60659 Eigenvalues --- 0.64027 0.67771 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.04182883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52380 0.47620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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-0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 -0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.230622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901360 8.099839 6.702088 2 9 0 -1.709368 11.024746 3.033181 3 9 0 2.316046 9.186775 -0.080001 4 8 0 1.179734 8.318070 4.482419 5 7 0 1.080723 11.283615 4.984206 6 7 0 2.361056 11.070231 5.349730 7 7 0 2.169861 13.016211 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571155 4.011318 12.033609 10 6 0 2.970078 12.136234 4.868189 11 6 0 0.988192 12.440467 4.307637 12 6 0 0.046268 10.312484 5.238150 13 6 0 0.063992 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255329 7.085045 3.484848 16 6 0 -1.424481 7.891937 5.821393 17 6 0 -2.169791 7.374147 8.069787 18 6 0 -0.875849 7.028296 7.794872 19 6 0 2.817529 4.523241 11.316919 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202984 6.285354 10.081251 22 6 0 0.691520 5.673574 10.937463 23 6 0 1.888501 5.153233 10.435200 24 6 0 2.174760 5.253217 9.071245 25 6 0 1.270551 5.864704 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219084 9.180640 1.990399 28 6 0 1.312081 9.638367 0.689191 29 6 0 0.412580 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028811 12.286905 4.998401 33 1 0 0.053858 12.812393 3.921331 34 1 0 1.008404 7.866709 5.325721 35 1 0 -2.084546 8.968640 4.122042 36 1 0 -2.727062 7.230031 8.978979 37 1 0 -1.115751 6.699153 10.485759 38 1 0 0.474536 5.601372 11.993168 39 1 0 3.099669 4.850688 8.684561 40 1 0 1.485470 5.937152 7.167387 41 1 0 1.940658 8.479206 2.377246 42 1 0 0.521426 10.872239 -0.870347 43 1 0 -1.345851 11.710571 0.596879 44 1 0 -0.908388 10.830184 5.203846 45 1 0 0.195539 9.918136 6.240521 46 1 0 -0.401525 6.452382 3.719467 47 1 0 -2.168096 6.508994 3.625463 48 1 0 -1.191316 7.382891 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380011 3.414398 5.618626 3.009327 0.000000 6 N 6.192344 4.683676 5.747296 3.118035 1.348478 7 N 7.487632 4.518330 5.757471 4.808683 2.185640 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232544 9.015957 10.429891 10 C 7.357271 5.147803 5.797556 4.234682 2.076074 11 C 6.301036 3.302322 5.621484 4.130544 1.343359 12 C 3.965781 2.907140 5.890827 2.415277 1.441415 13 C 3.993297 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753645 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203544 7.105956 2.959117 4.298885 17 C 1.712432 6.237488 9.477732 4.997951 5.947318 18 C 2.538716 6.272166 8.767032 4.106248 5.462211 19 C 8.172785 11.462228 12.324359 7.987082 9.424564 20 C 3.975968 7.545815 9.497680 4.781325 6.237375 21 C 4.689598 8.625909 10.863462 6.114798 7.253301 22 C 6.060854 9.842610 11.677594 6.992804 8.189341 23 C 6.749917 10.109857 11.270391 6.778949 8.243023 24 C 6.283563 9.211690 9.961835 5.607203 7.366581 25 C 4.971300 7.901905 9.003829 4.474276 6.315883 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827428 2.344307 3.601858 4.779091 4.378072 31 C 5.525191 1.356578 4.054270 3.667802 3.344511 32 H 8.274137 6.195308 6.191490 4.912752 3.114164 33 H 6.218849 2.663354 5.854337 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356682 6.088511 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055240 6.847552 37 H 4.412084 8.637363 11.384234 6.627988 7.490585 38 H 6.755335 10.698775 12.728224 8.018048 9.043279 39 H 7.106302 9.653182 9.809855 5.776407 7.690989 40 H 4.913043 7.292617 7.985896 3.601568 5.789194 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031818 44 H 3.697492 2.321897 6.404437 3.345359 2.051927 45 H 3.620777 3.891052 6.706746 2.572892 2.055823 46 H 4.226028 4.804993 5.412768 2.561887 5.209360 47 H 3.540351 4.577471 6.403788 3.900653 5.932791 48 H 4.648124 3.726063 4.680296 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682910 0.000000 9 N 9.796267 12.006422 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849829 0.000000 11 C 2.201876 1.317602 5.759332 11.722324 2.081982 12 C 2.438211 3.586494 3.289157 9.915028 3.465775 13 C 3.204469 4.416958 2.956868 9.967436 4.226274 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695414 6.888136 3.133928 10.287082 6.729205 16 C 4.965311 6.461594 1.301107 8.866070 6.183430 17 C 6.448901 8.093884 2.300771 7.744609 7.703632 18 C 5.726562 7.611442 1.376269 6.844333 7.031902 19 C 8.870107 11.088808 6.465764 1.159165 9.978329 20 C 6.204460 8.280981 2.455568 5.378261 7.499943 21 C 7.201156 9.237239 3.728507 4.819447 8.454414 22 C 7.945693 10.063155 4.866929 3.500990 9.153900 23 C 7.816405 10.028662 5.071023 2.586543 8.995761 24 C 6.908114 9.155857 4.228953 3.502546 8.103958 25 C 6.045028 8.246355 2.849688 4.821681 7.312673 26 C 3.639748 4.166816 4.413383 11.320060 4.272197 27 C 4.019920 4.535687 5.173060 11.537773 4.481427 28 C 4.987104 4.958796 6.515457 12.863239 5.143182 29 C 5.577320 5.074915 7.181752 13.920875 5.598568 30 C 5.306236 4.737846 6.659901 13.749198 5.426191 31 C 4.388562 4.271639 5.337406 12.510642 4.784020 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090825 12.475550 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335362 8.951986 3.340207 7.704441 8.568945 37 H 7.587708 9.486848 4.073723 5.620266 8.821164 38 H 8.809237 10.877767 5.824968 3.481229 9.984862 39 H 7.095729 9.354206 4.862769 3.484676 8.225610 40 H 5.515346 7.699832 2.492519 5.633741 6.776355 41 H 3.965578 4.901114 4.926608 10.764102 4.542946 42 H 6.489437 5.761340 8.250320 14.929339 6.365876 43 H 6.061417 5.212367 7.413745 14.637425 6.087078 44 H 3.281489 3.902382 3.765422 10.639967 4.106206 45 H 2.609655 4.194217 2.692457 8.935611 3.808060 46 H 5.622646 7.067051 2.926144 9.532363 6.707715 47 H 6.655163 7.842922 3.442548 10.482095 7.720817 48 H 5.889254 6.796279 4.133891 11.228942 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896740 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240910 3.657029 4.327069 19 C 10.731215 8.840059 8.887354 8.883169 9.191971 20 C 7.543064 5.242808 5.253157 4.913392 5.438836 21 C 8.522847 6.303612 6.508266 6.130714 6.727515 22 C 9.478051 7.376856 7.568551 7.321245 7.830960 23 C 9.563544 7.551227 7.590091 7.509482 7.869114 24 C 8.703820 6.694721 6.549656 6.559681 6.806536 25 C 7.658355 5.494625 5.295495 5.201496 5.506298 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633793 2.525196 3.555856 3.570381 28 C 4.588008 4.769669 3.793192 4.696824 4.574577 29 C 4.606988 5.105486 4.333715 5.071826 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825529 3.692169 4.707532 5.891265 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922953 5.584503 5.823650 4.937167 5.689683 37 H 8.692436 6.476407 6.810656 6.305108 7.012927 38 H 10.300701 8.246712 8.533922 8.253621 8.808247 39 H 9.012244 7.143684 6.881396 7.027708 7.141104 40 H 7.121697 4.993675 4.564470 4.567913 4.731884 41 H 4.508347 3.890294 2.720842 3.782160 3.658524 42 H 5.430352 6.152465 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266962 6.739078 27 C 4.829670 7.190747 6.535536 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910450 8.509877 12.909590 9.522334 30 C 5.827313 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432962 7.716138 32 H 7.052054 8.484767 7.715497 10.082924 8.017577 33 H 5.477829 7.192275 7.023137 11.447386 8.015577 34 H 2.482993 4.227699 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929825 42 H 7.579455 9.970220 9.581977 13.932383 10.590944 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046476 4.663577 4.600959 9.540946 5.745948 45 H 2.627854 3.925924 3.451819 7.858088 4.312726 46 H 2.745332 4.785571 4.143137 8.473793 5.016502 47 H 2.699556 4.527748 4.395856 9.378601 5.559729 48 H 3.427598 5.714354 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055809 9.006737 7.895921 6.684611 27 C 8.710157 9.624334 9.379914 8.153303 7.059980 28 C 10.087066 11.005988 10.743993 9.499084 8.426176 29 C 10.820697 11.836544 11.702804 10.517660 9.367350 30 C 10.277192 11.386839 11.413550 10.326484 9.094318 31 C 8.920616 10.049479 10.131260 9.093674 7.833731 32 H 8.930961 9.494531 9.221116 8.336566 7.697445 33 H 8.978464 10.029729 10.220526 9.389409 8.261660 34 H 5.155890 6.033399 5.851863 4.713776 3.531421 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717536 7.434476 6.438744 42 H 11.895451 12.902691 12.743285 11.538725 10.407950 43 H 10.986010 12.145941 12.257743 11.220829 9.958782 44 H 6.703891 7.875576 8.210812 7.454204 6.206370 45 H 5.301616 6.350084 6.570065 5.804463 4.638552 46 H 6.367072 7.341714 7.213396 6.059437 4.839727 47 H 6.751953 7.895611 8.041554 7.077706 5.777257 48 H 7.782841 8.869978 8.853389 7.735734 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156871 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275030 4.701520 4.417222 3.537036 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321527 9.153162 10.512188 11.130700 10.464711 38 H 10.034539 10.649925 12.032403 12.830708 12.332761 39 H 8.115941 8.191269 9.489114 10.602112 10.550885 40 H 5.859800 6.114931 7.462981 8.459461 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359914 3.613785 4.719060 5.486409 5.324581 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760227 9.330530 8.029700 5.263588 5.198598 37 H 9.090246 9.370197 9.046071 5.700983 6.825396 38 H 10.980987 10.308054 10.831913 7.061984 8.935436 39 H 9.390441 8.351550 9.764941 4.975096 8.040534 40 H 7.078897 7.175824 7.736623 2.709708 5.586507 41 H 3.358034 5.072417 4.971994 3.152420 4.414309 42 H 3.376654 6.981779 5.190664 6.903739 5.944638 43 H 2.129093 6.970836 3.771628 6.532973 4.526657 44 H 2.967606 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674174 3.711528 2.388715 3.253964 46 H 4.352683 7.436747 6.379487 2.562864 3.053879 47 H 4.501121 8.583174 6.690101 3.850249 2.510663 48 H 3.199862 7.605612 5.764093 3.660763 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846367 10.143835 7.368288 5.441937 42 H 10.992159 12.208854 13.901591 11.584587 9.481014 43 H 9.604300 11.088606 13.058006 11.499184 9.193493 44 H 5.524519 6.708727 8.680314 7.995891 5.790321 45 H 4.823552 5.486654 7.197586 6.331377 4.286169 46 H 5.803044 6.808356 8.363362 6.282988 3.964134 47 H 5.430697 6.943144 8.821892 7.489579 5.120622 48 H 6.718800 8.075276 9.859769 7.988817 5.621840 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187960 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318898 5.105520 4.706291 4.427598 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458366893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059961196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000095 0.000003427 0.000000992 2 9 0.000002050 0.000003007 0.000001375 3 9 -0.000001137 -0.000000826 -0.000000488 4 8 -0.000000567 -0.000000742 -0.000000341 5 7 0.000003015 -0.000000715 0.000000485 6 7 0.000002902 -0.000002339 -0.000000015 7 7 0.000004758 -0.000001779 0.000000540 8 7 -0.000001045 0.000000653 -0.000000008 9 7 -0.000002948 -0.000005523 -0.000002268 10 6 0.000003998 -0.000002893 0.000000070 11 6 0.000004106 -0.000000485 0.000000799 12 6 0.000001993 0.000000405 0.000000570 13 6 0.000000271 0.000000700 0.000000271 14 6 -0.000000588 0.000002133 0.000000457 15 6 -0.000002345 0.000002345 0.000000148 16 6 -0.000000594 0.000001951 0.000000453 17 6 -0.000000380 0.000002215 0.000000544 18 6 -0.000000965 0.000000791 0.000000004 19 6 -0.000002734 -0.000004349 -0.000002010 20 6 -0.000001384 -0.000000542 -0.000000506 21 6 -0.000000988 -0.000000613 -0.000000330 22 6 -0.000001354 -0.000001894 -0.000000895 23 6 -0.000002220 -0.000003117 -0.000001403 24 6 -0.000002579 -0.000003094 -0.000001437 25 6 -0.000002078 -0.000001858 -0.000001022 26 6 0.000000370 0.000000855 0.000000366 27 6 -0.000000441 -0.000000098 -0.000000118 28 6 -0.000000338 0.000000155 -0.000000094 29 6 0.000000523 0.000001299 0.000000535 30 6 0.000001335 0.000002297 0.000000978 31 6 0.000001291 0.000002032 0.000000850 32 1 0.000004219 -0.000004161 -0.000000260 33 1 0.000004480 0.000000737 0.000001247 34 1 -0.000000802 -0.000000743 -0.000000412 35 1 0.000000056 0.000003151 0.000000947 36 1 -0.000000293 0.000002602 0.000000705 37 1 -0.000000407 0.000000363 0.000000003 38 1 -0.000001158 -0.000001879 -0.000000854 39 1 -0.000003172 -0.000004056 -0.000001925 40 1 -0.000002426 -0.000001788 -0.000001084 41 1 -0.000001103 -0.000001050 -0.000000551 42 1 0.000000557 0.000001460 0.000000564 43 1 0.000002026 0.000003238 0.000001421 44 1 0.000002625 0.000001499 0.000001050 45 1 0.000001877 -0.000000042 0.000000400 46 1 -0.000002995 0.000001315 -0.000000298 47 1 -0.000002964 0.000003390 0.000000323 48 1 -0.000002350 0.000002566 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005523 RMS 0.000001875 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 0.000000017 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= -3.09D-11 DEPred=-2.23D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00232 0.00290 0.00347 0.00649 Eigenvalues --- 0.00867 0.01162 0.01425 0.01692 0.01798 Eigenvalues --- 0.01862 0.01882 0.01943 0.02115 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02240 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02308 0.02312 0.02324 0.02366 0.02517 Eigenvalues --- 0.02658 0.02722 0.03781 0.03832 0.04595 Eigenvalues --- 0.04996 0.05072 0.05407 0.05452 0.05587 Eigenvalues --- 0.05711 0.05942 0.05982 0.06532 0.06852 Eigenvalues --- 0.07778 0.08016 0.08215 0.09621 0.12895 Eigenvalues --- 0.14926 0.15585 0.15895 0.15909 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16052 0.16090 0.16207 0.16649 0.17490 Eigenvalues --- 0.19160 0.19395 0.21374 0.22047 0.22277 Eigenvalues --- 0.22897 0.22901 0.23291 0.23866 0.24271 Eigenvalues --- 0.24603 0.24840 0.24979 0.24993 0.25114 Eigenvalues --- 0.25241 0.25731 0.25995 0.26069 0.27196 Eigenvalues --- 0.29558 0.30355 0.30757 0.31493 0.32630 Eigenvalues --- 0.33585 0.34286 0.34652 0.34964 0.35044 Eigenvalues --- 0.35081 0.35201 0.35351 0.35863 0.35952 Eigenvalues --- 0.35968 0.36007 0.36035 0.36061 0.36191 Eigenvalues --- 0.36470 0.36499 0.36656 0.37112 0.38655 Eigenvalues --- 0.39404 0.40742 0.41592 0.42778 0.43005 Eigenvalues --- 0.43342 0.44050 0.46119 0.46205 0.47059 Eigenvalues --- 0.47243 0.47430 0.47771 0.48274 0.48442 Eigenvalues --- 0.48907 0.49789 0.50331 0.51929 0.52682 Eigenvalues --- 0.53611 0.53849 0.55006 0.56021 0.60677 Eigenvalues --- 0.64014 0.67782 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.41513059D-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= 1.94095929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22531 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07648 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 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3.13378 D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.560248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099848 6.702090 2 9 0 -1.709373 11.024740 3.033176 3 9 0 2.316055 9.186781 -0.079996 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080715 11.283620 4.984208 6 7 0 2.361047 11.070243 5.349738 7 7 0 2.169851 13.016218 4.216804 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571150 4.011302 12.033603 10 6 0 2.970067 12.136246 4.868198 11 6 0 0.988183 12.440470 4.307634 12 6 0 0.046263 10.312487 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315254 4.392886 15 6 0 -1.255320 7.085041 3.484849 16 6 0 -1.424479 7.891936 5.821393 17 6 0 -2.169786 7.374156 8.069789 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817525 4.523228 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285377 10.081254 22 6 0 0.691532 5.673592 10.937465 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174746 5.253186 9.071238 25 6 0 1.270539 5.864677 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638370 0.689193 29 6 0 0.412583 10.539322 0.150877 30 6 0 -0.617435 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257237 32 1 0 4.028800 12.286921 4.998415 33 1 0 0.053850 12.812391 3.921322 34 1 0 1.008406 7.866713 5.325724 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727056 7.230043 8.978983 37 1 0 -1.115726 6.699197 10.485765 38 1 0 0.474558 5.601409 11.993173 39 1 0 3.099644 4.850636 8.684549 40 1 0 1.485447 5.937107 7.167377 41 1 0 1.940664 8.479213 2.377251 42 1 0 0.521430 10.872237 -0.870347 43 1 0 -1.345853 11.710563 0.596874 44 1 0 -0.908395 10.830184 5.203843 45 1 0 0.195531 9.918140 6.240521 46 1 0 -0.401515 6.452381 3.719472 47 1 0 -2.168085 6.508988 3.625462 48 1 0 -1.191305 7.382886 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414400 5.618627 3.009327 0.000000 6 N 6.192332 4.683679 5.747301 3.118037 1.348478 7 N 7.487620 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329231 12.572983 13.232541 9.015957 10.429902 10 C 7.357259 5.147806 5.797560 4.234681 2.076074 11 C 6.301025 3.302324 5.621480 4.130542 1.343359 12 C 3.965771 2.907141 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947309 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324356 7.987082 9.424573 20 C 3.975968 7.545816 9.497679 4.781324 6.237377 21 C 4.689598 8.625903 10.863454 6.114790 7.253287 22 C 6.060854 9.842607 11.677587 6.992797 8.189332 23 C 6.749917 10.109860 11.270389 6.778948 8.243030 24 C 6.283562 9.211699 9.961838 5.607211 7.366604 25 C 4.971299 7.901915 9.003833 4.474285 6.315906 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827424 2.344307 3.601858 4.779091 4.378073 31 C 5.525187 1.356578 4.054270 3.667802 3.344513 32 H 8.274124 6.195311 6.191496 4.912753 3.114164 33 H 6.218839 2.663354 5.854330 4.667047 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055237 6.847542 37 H 4.412085 8.637350 11.384222 6.627974 7.490556 38 H 6.755335 10.698767 12.728214 8.018038 9.043260 39 H 7.106301 9.653197 9.809863 5.776421 7.691026 40 H 4.913041 7.292633 7.985907 3.601590 5.789234 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031819 44 H 3.697481 2.321898 6.404437 3.345359 2.051927 45 H 3.620764 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209360 47 H 3.540362 4.577470 6.403789 3.900653 5.932791 48 H 4.648130 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796277 12.006436 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849841 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093875 2.300771 7.744608 7.703621 18 C 5.726558 7.611440 1.376269 6.844332 7.031899 19 C 8.870116 11.088819 6.465763 1.159165 9.978339 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201137 9.237222 3.728505 4.819447 8.454395 22 C 7.945679 10.063144 4.866928 3.500989 9.153886 23 C 7.816412 10.028670 5.071023 2.586543 8.995769 24 C 6.908142 9.155884 4.228954 3.502546 8.103986 25 C 6.045054 8.246381 2.849689 4.821681 7.312700 26 C 3.639751 4.166816 4.413383 11.320061 4.272200 27 C 4.019925 4.535685 5.173059 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863238 5.143186 29 C 5.577325 5.074916 7.181752 13.920876 5.598572 30 C 5.306240 4.737848 6.659901 13.749200 5.426195 31 C 4.388565 4.271640 5.337407 12.510645 4.784024 32 H 2.094071 2.144407 6.871436 10.871485 1.077299 33 H 3.224688 2.146233 6.090829 12.475563 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335349 8.951975 3.340207 7.704440 8.568932 37 H 7.587672 9.486814 4.073720 5.620266 8.821126 38 H 8.809212 10.877745 5.824966 3.481229 9.984835 39 H 7.095773 9.354249 4.862770 3.484676 8.225657 40 H 5.515393 7.699876 2.492522 5.633741 6.776403 41 H 3.965582 4.901111 4.926607 10.764100 4.542948 42 H 6.489442 5.761341 8.250320 14.929339 6.365881 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765426 10.639977 4.106206 45 H 2.609654 4.194217 2.692462 8.935621 3.808059 46 H 5.622647 7.067051 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442543 10.482084 7.720818 48 H 5.889256 6.796279 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643581 4.773657 3.904013 4.684177 18 C 6.702763 4.262981 4.240909 3.657028 4.327067 19 C 10.731226 8.840067 8.887355 8.883167 9.191963 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522834 6.303601 6.508258 6.130711 6.727515 22 C 9.478043 7.376850 7.568546 7.321243 7.830958 23 C 9.563552 7.551233 7.590092 7.509480 7.869106 24 C 8.703844 6.694739 6.549665 6.559681 6.806525 25 C 7.658379 5.494645 5.295505 5.201497 5.506287 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793193 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891263 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584495 5.823646 4.937168 5.689687 37 H 8.692407 6.476384 6.810642 6.305104 7.012930 38 H 10.300683 8.246699 8.533913 8.253618 8.808247 39 H 9.012282 7.143712 6.881411 7.027709 7.141089 40 H 7.121736 4.993708 4.564489 4.567914 4.731867 41 H 4.508343 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484755 7.715493 10.082933 8.017576 33 H 5.477828 7.192269 7.023137 11.447397 8.015581 34 H 2.482993 4.227696 3.217147 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590943 43 H 6.471761 8.679156 8.599749 13.561370 9.809291 44 H 3.046475 4.663570 4.600959 9.540954 5.745951 45 H 2.627852 3.925914 3.451817 7.858097 4.312729 46 H 2.745332 4.785574 4.143134 8.473782 5.016496 47 H 2.699557 4.527755 4.395855 9.378592 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710150 9.624327 9.379913 8.153309 7.059986 28 C 10.087059 11.005982 10.743992 9.499089 8.426182 29 C 10.820691 11.836538 11.702803 10.517666 9.367356 30 C 10.277186 11.386834 11.413551 10.326491 9.094325 31 C 8.920610 10.049474 10.131261 9.093682 7.833739 32 H 8.930939 9.494514 9.221123 8.336596 7.697473 33 H 8.978454 10.029724 10.220535 9.389432 8.261682 34 H 5.155883 6.033393 5.851863 4.713783 3.531430 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292150 9.094455 8.717534 7.434481 6.438749 42 H 11.895445 12.902685 12.743284 11.538731 10.407956 43 H 10.986004 12.145937 12.257745 11.220837 9.958789 44 H 6.703882 7.875572 8.210819 7.454221 6.206388 45 H 5.301604 6.350078 6.570073 5.804485 4.638575 46 H 6.367070 7.341709 7.213386 6.059422 4.839712 47 H 6.751957 7.895612 8.041545 7.077690 5.777241 48 H 7.782840 8.869975 8.853382 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295217 6.289756 33 H 3.372153 4.275023 4.701513 4.417216 3.537031 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530757 9.937007 9.109769 37 H 8.321514 9.153149 10.512176 11.130688 10.464699 38 H 10.034530 10.649915 12.032393 12.830698 12.332753 39 H 8.115954 8.191279 9.489124 10.602123 10.550898 40 H 5.859816 6.114944 7.462993 8.459473 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917088 4.151684 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497060 0.000000 36 H 7.760224 9.330515 8.029693 5.263585 5.198599 37 H 9.090233 9.370156 9.046047 5.700970 6.825392 38 H 10.980978 10.308024 10.831900 7.061975 8.935434 39 H 9.390455 8.351601 9.764975 4.975109 8.040536 40 H 7.078912 7.175874 7.736658 2.709730 5.586509 41 H 3.358034 5.072421 4.971988 3.152420 4.414309 42 H 3.376654 6.981786 5.190657 6.903739 5.944637 43 H 2.129093 6.970842 3.771624 6.532973 4.526656 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388717 3.253964 46 H 4.352684 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510663 48 H 3.199863 7.605615 5.764090 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846354 10.143825 7.368297 5.441951 42 H 10.992158 12.208842 13.901582 11.584598 9.481025 43 H 9.604297 11.088594 13.057997 11.499197 9.193506 44 H 5.524511 6.708706 8.680303 7.995917 5.790349 45 H 4.823541 5.486628 7.197571 6.331409 4.286206 46 H 5.803047 6.808359 8.363360 6.282968 3.964112 47 H 5.430705 6.943155 8.821896 7.489557 5.120597 48 H 6.718804 8.075278 9.859767 7.988803 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187961 4.650316 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458705292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060299584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3199 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2541. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 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 -0.000000112 0.000003411 0.000000971 2 9 0.000002125 0.000002999 0.000001324 3 9 -0.000001086 -0.000000846 -0.000000539 4 8 -0.000000538 -0.000000732 -0.000000346 5 7 0.000003099 -0.000000730 0.000000412 6 7 0.000002934 -0.000002283 0.000000031 7 7 0.000004823 -0.000001835 0.000000563 8 7 -0.000001063 0.000000661 0.000000022 9 7 -0.000002929 -0.000005517 -0.000002247 10 6 0.000003944 -0.000002919 0.000000019 11 6 0.000004127 -0.000000398 0.000000880 12 6 0.000001979 0.000000364 0.000000561 13 6 0.000000247 0.000000601 0.000000211 14 6 -0.000000631 0.000002119 0.000000475 15 6 -0.000002330 0.000002396 0.000000186 16 6 -0.000000550 0.000001948 0.000000418 17 6 -0.000000428 0.000002206 0.000000551 18 6 -0.000000815 0.000000726 0.000000055 19 6 -0.000002745 -0.000004363 -0.000002019 20 6 -0.000001343 -0.000000577 -0.000000438 21 6 -0.000001055 -0.000000561 -0.000000594 22 6 -0.000001482 -0.000001863 -0.000000879 23 6 -0.000002066 -0.000003197 -0.000001361 24 6 -0.000002541 -0.000003064 -0.000001512 25 6 -0.000002275 -0.000001739 -0.000000993 26 6 0.000000406 0.000000883 0.000000298 27 6 -0.000000427 -0.000000113 -0.000000104 28 6 -0.000000334 0.000000086 0.000000056 29 6 0.000000518 0.000001341 0.000000455 30 6 0.000001291 0.000002311 0.000001026 31 6 0.000001173 0.000002087 0.000000957 32 1 0.000004186 -0.000004159 -0.000000276 33 1 0.000004427 0.000000738 0.000001237 34 1 -0.000000819 -0.000000743 -0.000000401 35 1 0.000000060 0.000003159 0.000000949 36 1 -0.000000304 0.000002625 0.000000706 37 1 -0.000000380 0.000000306 0.000000016 38 1 -0.000001170 -0.000001914 -0.000000784 39 1 -0.000003137 -0.000004041 -0.000001916 40 1 -0.000002394 -0.000001775 -0.000001052 41 1 -0.000001115 -0.000001037 -0.000000577 42 1 0.000000560 0.000001468 0.000000534 43 1 0.000002036 0.000003237 0.000001416 44 1 0.000002561 0.000001521 0.000001026 45 1 0.000001891 -0.000000052 0.000000440 46 1 -0.000002997 0.000001313 -0.000000297 47 1 -0.000002964 0.000003384 0.000000321 48 1 -0.000002357 0.000002570 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005517 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 2.50D-11 DEPred=-2.56D-12 R=-9.77D+00 Trust test=-9.77D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00214 0.00310 0.00350 0.00654 Eigenvalues --- 0.00869 0.01165 0.01425 0.01692 0.01799 Eigenvalues --- 0.01865 0.01888 0.01943 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02324 0.02370 0.02527 Eigenvalues --- 0.02663 0.02751 0.03779 0.03832 0.04601 Eigenvalues --- 0.05009 0.05098 0.05429 0.05458 0.05589 Eigenvalues --- 0.05711 0.05929 0.06038 0.06531 0.06897 Eigenvalues --- 0.07789 0.08122 0.08211 0.09632 0.12901 Eigenvalues --- 0.15050 0.15575 0.15899 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16054 0.16092 0.16209 0.16647 0.17484 Eigenvalues --- 0.19164 0.19395 0.21459 0.22047 0.22248 Eigenvalues --- 0.22872 0.22922 0.23317 0.23869 0.24286 Eigenvalues --- 0.24608 0.24838 0.24988 0.24995 0.25111 Eigenvalues --- 0.25265 0.25748 0.25997 0.26158 0.27184 Eigenvalues --- 0.29543 0.30380 0.30757 0.31568 0.32638 Eigenvalues --- 0.33583 0.34218 0.34668 0.34964 0.35046 Eigenvalues --- 0.35089 0.35202 0.35352 0.35864 0.35951 Eigenvalues --- 0.35981 0.36010 0.36039 0.36062 0.36195 Eigenvalues --- 0.36468 0.36499 0.36636 0.37160 0.38620 Eigenvalues --- 0.39395 0.40795 0.41593 0.42837 0.43029 Eigenvalues --- 0.43349 0.44058 0.46146 0.46232 0.47081 Eigenvalues --- 0.47247 0.47430 0.47837 0.48269 0.48480 Eigenvalues --- 0.48911 0.49814 0.50347 0.51954 0.52740 Eigenvalues --- 0.53622 0.53863 0.55033 0.56005 0.60674 Eigenvalues --- 0.64022 0.67759 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.57061675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46788603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -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 0.000414 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.363466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901381 8.099788 6.702069 2 9 0 -1.709348 11.024770 3.033207 3 9 0 2.316013 9.186764 -0.080023 4 8 0 1.179725 8.318040 4.482399 5 7 0 1.080755 11.283590 4.984201 6 7 0 2.361095 11.070183 5.349685 7 7 0 2.169894 13.016188 4.216803 8 7 0 -0.477957 7.325385 6.511309 9 7 0 3.571169 4.011391 12.033644 10 6 0 2.970118 12.136187 4.868148 11 6 0 0.988219 12.440460 4.307662 12 6 0 0.046295 10.312467 5.238153 13 6 0 0.063994 9.133611 4.235426 14 6 0 -1.255449 8.315263 4.392888 15 6 0 -1.255363 7.085059 3.484838 16 6 0 -1.424486 7.891932 5.821392 17 6 0 -2.169812 7.374099 8.069770 18 6 0 -0.875858 7.028282 7.794867 19 6 0 2.817539 4.523297 11.316945 20 6 0 0.070056 6.386977 8.713329 21 6 0 -0.203029 6.285290 10.081240 22 6 0 0.691480 5.673527 10.937461 23 6 0 1.888506 5.153270 10.435219 24 6 0 2.174805 5.253319 9.071277 25 6 0 1.270591 5.864788 8.223018 26 6 0 0.188448 9.632091 2.808211 27 6 0 1.219068 9.180628 1.990386 28 6 0 1.312060 9.638365 0.689181 29 6 0 0.412568 10.539338 0.150881 30 6 0 -0.617433 11.000321 0.958865 31 6 0 -0.707415 10.540695 2.257253 32 1 0 4.028857 12.286841 4.998332 33 1 0 0.053878 12.812404 3.921389 34 1 0 1.008401 7.866689 5.325708 35 1 0 -2.084547 8.968660 4.122056 36 1 0 -2.727091 7.229967 8.978954 37 1 0 -1.115833 6.699020 10.485734 38 1 0 0.474465 5.601274 11.993155 39 1 0 3.099748 4.850855 8.684608 40 1 0 1.485541 5.937285 7.167421 41 1 0 1.940634 8.479180 2.377220 42 1 0 0.521411 10.872260 -0.870341 43 1 0 -1.345841 11.710608 0.596907 44 1 0 -0.908357 10.830177 5.203863 45 1 0 0.195573 9.918113 6.240521 46 1 0 -0.401565 6.452383 3.719441 47 1 0 -2.168136 6.509018 3.625458 48 1 0 -1.191360 7.382915 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841179 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650806 4.215838 4.781374 0.000000 5 N 5.380063 3.414387 5.618622 3.009334 0.000000 6 N 6.192403 4.683657 5.747263 3.118031 1.348478 7 N 7.487682 4.518314 5.757479 4.808698 2.185639 8 N 2.551289 5.224842 7.397071 2.801740 4.519848 9 N 9.329233 12.572956 13.232567 9.015959 10.429846 10 C 7.357329 5.147782 5.797529 4.234685 2.076073 11 C 6.301080 3.302314 5.621508 4.130563 1.343359 12 C 3.965828 2.907137 5.890826 2.415278 1.441416 13 C 3.993315 2.857719 4.868010 1.403926 2.493366 14 C 2.843912 3.065320 5.789801 2.436820 3.823411 15 C 3.753615 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203546 7.105957 2.959118 4.298891 17 C 1.712432 6.237499 9.477737 4.997964 5.947356 18 C 2.538716 6.272164 8.767040 4.106256 5.462219 19 C 8.172785 11.462207 12.324380 7.987085 9.424523 20 C 3.975968 7.545806 9.497693 4.781331 6.237366 21 C 4.689596 8.625918 10.863490 6.114826 7.253339 22 C 6.060853 9.842612 11.677624 6.992828 8.189362 23 C 6.749918 10.109840 11.270410 6.778952 8.242990 24 C 6.283566 9.211655 9.961839 5.607183 7.366499 25 C 4.971304 7.901873 9.003828 4.474251 6.315805 26 C 5.201647 2.364701 3.614795 2.347822 2.873777 27 C 6.351872 3.614409 2.343058 2.637374 3.661217 28 C 7.501676 4.067615 1.342959 4.018617 4.605157 29 C 7.736390 3.611922 2.346461 4.927956 4.935724 30 C 6.827438 2.344307 3.601858 4.779091 4.378060 31 C 5.525206 1.356578 4.054270 3.667801 3.344501 32 H 8.274197 6.195283 6.191446 4.912751 3.114164 33 H 6.218882 2.663357 5.854385 4.667074 2.126339 34 H 4.151518 4.755544 5.716150 0.971719 3.434687 35 H 2.842292 2.356684 6.088511 3.347928 4.015138 36 H 2.443598 7.126587 10.551162 6.055255 6.847599 37 H 4.412080 8.637392 11.384273 6.628034 7.490671 38 H 6.755331 10.698786 12.728263 8.018083 9.043326 39 H 7.106305 9.653133 9.809847 5.776367 7.690866 40 H 4.913050 7.292568 7.985878 3.601508 5.789066 41 H 6.503335 4.498079 2.584498 2.244266 3.924341 42 H 8.760337 4.498581 2.585749 5.967349 5.895568 43 H 7.261593 2.556965 4.498578 5.743262 5.031805 44 H 3.697539 2.321897 6.404438 3.345359 2.051926 45 H 3.620837 3.891051 6.706744 2.572893 2.055825 46 H 4.226002 4.804991 5.412763 2.561886 5.209362 47 H 3.540301 4.577474 6.403788 3.900651 5.932791 48 H 4.648094 3.726060 4.680298 3.266282 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840775 6.682897 0.000000 9 N 9.796231 12.006371 7.607507 0.000000 10 C 1.318768 1.356101 6.142720 10.849788 0.000000 11 C 2.201876 1.317602 5.759316 11.722271 2.081982 12 C 2.438211 3.586494 3.289137 9.914988 3.465775 13 C 3.204459 4.416964 2.956862 9.967428 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888139 3.133950 10.287124 6.729200 16 C 4.965321 6.461600 1.301106 8.866073 6.183439 17 C 6.448955 8.093922 2.300771 7.744609 7.703683 18 C 5.726583 7.611450 1.376269 6.844334 7.031921 19 C 8.870077 11.088763 6.465766 1.159165 9.978294 20 C 6.204465 8.280973 2.455569 5.378262 7.499946 21 C 7.201219 9.237282 3.728511 4.819447 8.454477 22 C 7.945738 10.063182 4.866933 3.500989 9.153945 23 C 7.816384 10.028627 5.071026 2.586543 8.995737 24 C 6.908029 9.155768 4.228953 3.502547 8.103869 25 C 6.044947 8.246274 2.849686 4.821682 7.312591 26 C 3.639725 4.166818 4.413380 11.320057 4.272180 27 C 4.019893 4.535695 5.173062 11.537783 4.481408 28 C 4.987071 4.958799 6.515460 12.863252 5.143154 29 C 5.577286 5.074910 7.181753 13.920880 5.598535 30 C 5.306205 4.737834 6.659899 13.749192 5.426159 31 C 4.388536 4.271629 5.337402 12.510632 4.783995 32 H 2.094071 2.144406 6.871427 10.871438 1.077299 33 H 3.224688 2.146234 6.090806 12.475490 3.139757 34 H 3.477461 5.394078 1.976846 8.150308 4.720837 35 H 5.068255 5.872966 3.315119 10.915808 6.011615 36 H 7.335427 8.952033 3.340207 7.704443 8.569008 37 H 7.587826 9.486944 4.073730 5.620264 8.821284 38 H 8.809316 10.877826 5.824972 3.481228 9.984944 39 H 7.095587 9.354067 4.862767 3.484678 8.225462 40 H 5.515197 7.699698 2.492515 5.633741 6.776209 41 H 3.965556 4.901129 4.926613 10.764121 4.542935 42 H 6.489402 5.761333 8.250322 14.929346 6.365841 43 H 6.061388 5.212349 7.413741 14.637414 6.087045 44 H 3.281491 3.902379 3.765398 10.639920 4.106206 45 H 2.609663 4.194216 2.692435 8.935563 3.808065 46 H 5.622639 7.067058 2.926175 9.532420 6.707712 47 H 6.655158 7.842924 3.442572 10.482145 7.720813 48 H 5.889241 6.796281 4.133910 11.228988 6.768178 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434335 1.547732 0.000000 14 C 4.696654 2.529394 1.560583 0.000000 15 C 5.864386 3.896741 2.549638 1.529038 0.000000 16 C 5.366715 2.891773 2.504521 1.499468 2.477727 17 C 7.056530 4.643618 4.773674 3.904011 4.684160 18 C 6.702765 4.262983 4.240914 3.657031 4.327077 19 C 10.731166 8.840023 8.887346 8.883176 9.192011 20 C 7.543048 5.242793 5.253156 4.913396 5.438857 21 C 8.522875 6.303635 6.508286 6.130720 6.727523 22 C 9.478062 7.376865 7.568566 7.321252 7.830977 23 C 9.563504 7.551195 7.590085 7.509488 7.869149 24 C 8.703735 6.694653 6.549630 6.559685 6.806587 25 C 7.658277 5.494558 5.295467 5.201500 5.506346 26 C 3.282517 2.527398 1.516877 2.515965 3.004961 27 C 4.006190 3.633793 2.525196 3.555856 3.570379 28 C 4.588030 4.769668 3.793192 4.696824 4.574575 29 C 4.607002 5.105484 4.333715 5.071826 5.082255 30 C 3.983285 4.384745 3.832076 4.405579 4.702848 31 C 3.269320 3.083169 2.547179 3.132702 3.707915 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077285 2.825529 3.692187 4.707540 5.891280 34 H 4.685744 2.629666 1.919820 2.489255 3.020658 35 H 4.640014 2.755355 2.157844 1.089808 2.154425 36 H 7.922987 5.584538 5.823665 4.937165 5.689665 37 H 8.692510 6.476469 6.810696 6.305118 7.012919 38 H 10.300738 8.246740 8.533947 8.253629 8.808256 39 H 9.012120 7.143587 6.881353 7.027711 7.141167 40 H 7.121575 4.993568 4.564416 4.567914 4.731951 41 H 4.508374 3.890295 2.720843 3.782160 3.658523 42 H 5.430366 6.152464 5.413039 6.115313 6.038825 43 H 4.444122 5.043214 4.676256 5.093723 5.453810 44 H 2.644463 1.086535 2.182126 2.665136 4.135381 45 H 3.275128 1.087446 2.157118 2.844001 4.210130 46 H 6.175319 4.172207 2.769832 2.157075 1.088250 47 H 6.753516 4.687293 3.498993 2.164362 1.088462 48 H 5.815335 4.236117 2.804465 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713764 3.016580 2.496445 3.708830 1.398606 22 C 5.964293 4.393471 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937249 3.753167 2.447256 2.417287 25 C 4.140116 3.760037 2.478764 3.710126 1.397988 26 C 3.835228 6.192247 5.725322 10.266960 6.739080 27 C 4.829671 7.190755 6.535543 10.546590 7.370392 28 C 6.072751 8.468969 7.879740 11.890323 8.746488 29 C 6.522133 8.910456 8.509882 12.909595 9.522338 30 C 5.827314 8.131687 7.910425 12.690182 9.049160 31 C 4.498135 6.778737 6.559770 11.432952 7.716135 32 H 7.052064 8.484825 7.715522 10.082896 8.017587 33 H 5.477830 7.192289 7.023128 11.447331 8.015551 34 H 2.482998 4.227713 3.217158 7.095504 3.813924 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598120 2.933465 37 H 4.824354 2.720935 2.721537 4.571225 2.155255 38 H 6.851554 5.052530 4.635228 2.666326 3.396784 39 H 6.157503 5.874781 4.619336 2.667609 3.396989 40 H 3.755089 4.029922 2.675849 4.581717 2.143747 41 H 4.850898 7.107889 6.276036 9.815124 6.929837 42 H 7.579456 9.970225 9.581982 13.932390 10.590950 43 H 6.471763 8.679166 8.599750 13.561357 9.809287 44 H 3.046476 4.663600 4.600953 9.540902 5.745926 45 H 2.627864 3.925965 3.451823 7.858043 4.312708 46 H 2.745335 4.785563 4.143153 8.473847 5.016535 47 H 2.699554 4.527723 4.395861 9.378647 5.559751 48 H 3.427597 5.714341 5.376035 10.151448 6.476100 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015691 9.055826 9.006736 7.895902 6.684590 27 C 8.710183 9.624358 9.379924 8.153295 7.059969 28 C 10.087091 11.006012 10.744004 9.499079 8.426168 29 C 10.820718 11.836563 11.702809 10.517650 9.367338 30 C 10.277208 11.386851 11.413546 10.326464 9.094298 31 C 8.920631 10.049489 10.131252 9.093649 7.833706 32 H 8.931038 9.494591 9.221100 8.336476 7.697363 33 H 8.978474 10.029724 10.220479 9.389327 8.261584 34 H 5.155917 6.033421 5.851866 4.713756 3.531396 35 H 6.800917 8.063124 8.378447 7.512698 6.140754 36 H 2.911758 4.236139 5.266604 5.286232 4.291458 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292187 9.094492 8.717553 7.434475 6.438738 42 H 11.895472 12.902710 12.743292 11.538717 10.407940 43 H 10.986022 12.145949 12.257735 11.220806 9.958760 44 H 6.703902 7.875574 8.210773 7.454135 6.206303 45 H 5.301643 6.350093 6.570026 5.804382 4.638470 46 H 6.367090 7.341742 7.213445 6.059504 4.839791 47 H 6.751950 7.895621 8.041595 7.077773 5.777320 48 H 7.782851 8.869998 8.853427 7.735785 6.466158 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382499 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156847 5.156667 5.741446 6.295165 6.289709 33 H 3.372190 4.275072 4.701566 4.417264 3.537069 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707922 3.937362 4.875457 4.947004 4.035574 36 H 7.235236 8.259379 9.530764 9.937016 9.109779 37 H 8.321564 9.153201 10.512225 11.130734 10.464743 38 H 10.034565 10.649958 12.032436 12.830735 12.332782 39 H 8.115906 8.191246 9.489096 10.602088 10.550852 40 H 5.859757 6.114898 7.462954 8.459432 8.282693 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359911 3.613780 4.719054 5.486404 5.324577 47 H 3.996870 4.613471 5.525061 5.914068 5.448596 48 H 2.664277 3.040384 3.797227 4.216025 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744111 0.000000 33 H 2.917119 4.151684 0.000000 34 H 4.416983 5.363588 5.229085 0.000000 35 H 2.800942 7.010841 4.403124 3.497062 0.000000 36 H 7.760237 9.330603 8.029718 5.263604 5.198594 37 H 9.090279 9.370334 9.046122 5.701026 6.825399 38 H 10.981006 10.308155 10.831930 7.062015 8.935437 39 H 9.390402 8.351393 9.764827 4.975058 8.040529 40 H 7.078855 7.175672 7.736514 2.709644 5.586503 41 H 3.358035 5.072394 4.972036 3.152425 4.414309 42 H 3.376654 6.981729 5.190706 6.903741 5.944640 43 H 2.129093 6.970794 3.771651 6.532972 4.526659 44 H 2.967607 5.151717 2.549483 3.531440 2.453361 45 H 4.131515 4.674181 3.711519 2.388705 3.253967 46 H 4.352681 7.436740 6.379505 2.562881 3.053879 47 H 4.501122 8.583166 6.690112 3.850261 2.510664 48 H 3.199861 7.605597 5.764113 3.660777 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269018 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300703 4.942762 4.289723 0.000000 40 H 4.764341 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846409 10.143875 7.368271 5.441908 42 H 10.992165 12.208888 13.901620 11.584567 9.480989 43 H 9.604307 11.088635 13.058023 11.499147 9.193457 44 H 5.524547 6.708775 8.680329 7.995798 5.790225 45 H 4.823599 5.486728 7.197617 6.331263 4.286042 46 H 5.803033 6.808358 8.363382 6.283070 3.964223 47 H 5.430665 6.943114 8.821887 7.489667 5.120717 48 H 6.718783 8.075273 9.859781 7.988881 5.621902 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710690 0.000000 45 H 4.476701 7.181986 6.118772 1.767818 0.000000 46 H 3.375701 6.438424 6.187957 4.650315 4.327089 47 H 4.724577 6.817899 6.074934 4.769782 4.903835 48 H 3.318901 5.105520 4.706289 4.427595 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457302201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058896576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 -0.000028 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000002 0.000003624 0.000001129 2 9 0.000002032 0.000002962 0.000001405 3 9 -0.000001293 -0.000000774 -0.000000392 4 8 -0.000000353 -0.000000772 -0.000000247 5 7 0.000002559 -0.000000816 0.000001155 6 7 0.000003032 -0.000002567 -0.000000489 7 7 0.000004596 -0.000001797 0.000000817 8 7 -0.000000914 0.000000694 -0.000000164 9 7 -0.000002989 -0.000005507 -0.000002348 10 6 0.000003936 -0.000002518 0.000000177 11 6 0.000004430 -0.000000914 0.000000037 12 6 0.000002147 0.000000714 0.000000654 13 6 0.000000089 0.000000628 0.000000452 14 6 -0.000000371 0.000002356 0.000000454 15 6 -0.000002498 0.000002282 0.000000120 16 6 -0.000000943 0.000001812 0.000000500 17 6 -0.000000534 0.000002155 0.000000546 18 6 -0.000000974 0.000000881 0.000000035 19 6 -0.000002634 -0.000004404 -0.000001845 20 6 -0.000001470 -0.000000522 -0.000000458 21 6 -0.000001011 -0.000000610 -0.000000202 22 6 -0.000001663 -0.000001740 -0.000000854 23 6 -0.000002078 -0.000003199 -0.000001339 24 6 -0.000002666 -0.000003018 -0.000001757 25 6 -0.000001847 -0.000001979 -0.000001113 26 6 0.000000469 0.000000845 0.000000324 27 6 -0.000000420 -0.000000212 -0.000000004 28 6 -0.000000177 0.000000172 -0.000000473 29 6 0.000000565 0.000001267 0.000000603 30 6 0.000001276 0.000002316 0.000001114 31 6 0.000001171 0.000002147 0.000000626 32 1 0.000004228 -0.000004203 -0.000000223 33 1 0.000004535 0.000000913 0.000001286 34 1 -0.000000831 -0.000000718 -0.000000501 35 1 0.000000034 0.000003115 0.000000916 36 1 -0.000000275 0.000002521 0.000000706 37 1 -0.000000359 0.000000372 0.000000022 38 1 -0.000001158 -0.000001884 -0.000000788 39 1 -0.000003100 -0.000004088 -0.000001934 40 1 -0.000002412 -0.000001814 -0.000001070 41 1 -0.000001135 -0.000001014 -0.000000484 42 1 0.000000596 0.000001445 0.000000546 43 1 0.000002025 0.000003230 0.000001433 44 1 0.000002613 0.000001470 0.000001091 45 1 0.000001879 -0.000000140 0.000000369 46 1 -0.000002937 0.000001322 -0.000000297 47 1 -0.000002882 0.000003463 0.000000333 48 1 -0.000002288 0.000002508 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005507 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000084 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= 2.41D-11 DEPred=-3.36D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00196 0.00201 0.00286 0.00347 0.00652 Eigenvalues --- 0.00865 0.01163 0.01423 0.01692 0.01799 Eigenvalues --- 0.01862 0.01883 0.01943 0.02115 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02308 0.02312 0.02325 0.02370 0.02519 Eigenvalues --- 0.02659 0.02732 0.03781 0.03836 0.04598 Eigenvalues --- 0.04992 0.05077 0.05418 0.05449 0.05590 Eigenvalues --- 0.05712 0.05972 0.05995 0.06532 0.06843 Eigenvalues --- 0.07767 0.07915 0.08216 0.09633 0.12896 Eigenvalues --- 0.14961 0.15567 0.15890 0.15909 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16017 Eigenvalues --- 0.16049 0.16096 0.16203 0.16648 0.17501 Eigenvalues --- 0.19159 0.19418 0.21393 0.22046 0.22272 Eigenvalues --- 0.22856 0.22901 0.23252 0.23872 0.24284 Eigenvalues --- 0.24599 0.24842 0.24984 0.24991 0.25103 Eigenvalues --- 0.25226 0.25735 0.25983 0.26115 0.27211 Eigenvalues --- 0.29559 0.30308 0.30757 0.31521 0.32591 Eigenvalues --- 0.33627 0.34297 0.34617 0.34963 0.35046 Eigenvalues --- 0.35084 0.35197 0.35352 0.35861 0.35952 Eigenvalues --- 0.35977 0.36008 0.36039 0.36058 0.36191 Eigenvalues --- 0.36468 0.36497 0.36649 0.37154 0.38624 Eigenvalues --- 0.39415 0.40775 0.41571 0.42803 0.43023 Eigenvalues --- 0.43337 0.44022 0.46138 0.46211 0.47068 Eigenvalues --- 0.47234 0.47449 0.47816 0.48268 0.48476 Eigenvalues --- 0.48912 0.49794 0.50303 0.51922 0.52700 Eigenvalues --- 0.53616 0.53881 0.55004 0.56023 0.60690 Eigenvalues --- 0.63934 0.67771 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.11113995D-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: 0.43776 0.56224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 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-0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.997533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099828 6.702084 2 9 0 -1.709363 11.024753 3.033188 3 9 0 2.316035 9.186770 -0.080008 4 8 0 1.179732 8.318063 4.482415 5 7 0 1.080732 11.283609 4.984204 6 7 0 2.361067 11.070220 5.349719 7 7 0 2.169872 13.016204 4.216800 8 7 0 -0.477957 7.325379 6.511307 9 7 0 3.571158 4.011336 12.033617 10 6 0 2.970090 12.136221 4.868179 11 6 0 0.988201 12.440464 4.307640 12 6 0 0.046276 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255443 8.315260 4.392888 15 6 0 -1.255337 7.085049 3.484847 16 6 0 -1.424482 7.891937 5.821394 17 6 0 -2.169796 7.374135 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817531 4.523254 11.316925 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202999 6.285332 10.081247 22 6 0 0.691506 5.673555 10.937462 23 6 0 1.888502 5.153242 10.435205 24 6 0 2.174774 5.253248 9.071255 25 6 0 1.270564 5.864731 8.223001 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219079 9.180636 1.990395 28 6 0 1.312074 9.638365 0.689187 29 6 0 0.412575 10.539325 0.150877 30 6 0 -0.617435 11.000303 0.958852 31 6 0 -0.707420 10.540683 2.257243 32 1 0 4.028824 12.286888 4.998385 33 1 0 0.053866 12.812395 3.921341 34 1 0 1.008403 7.866705 5.325718 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727070 7.230015 8.978973 37 1 0 -1.115778 6.699108 10.485751 38 1 0 0.474512 5.601336 11.993163 39 1 0 3.099694 4.850741 8.684574 40 1 0 1.485493 5.937195 7.167397 41 1 0 1.940650 8.479199 2.377239 42 1 0 0.521420 10.872242 -0.870346 43 1 0 -1.345849 11.710579 0.596886 44 1 0 -0.908379 10.830184 5.203850 45 1 0 0.195548 9.918132 6.240521 46 1 0 -0.401535 6.452383 3.719462 47 1 0 -2.168106 6.509001 3.625463 48 1 0 -1.191327 7.382897 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380025 3.414396 5.618626 3.009328 0.000000 6 N 6.192359 4.683672 5.747291 3.118034 1.348478 7 N 7.487645 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519860 9 N 9.329232 12.572973 13.232550 9.015957 10.429881 10 C 7.357286 5.147799 5.797552 4.234681 2.076074 11 C 6.301048 3.302320 5.621488 4.130547 1.343359 12 C 3.965794 2.907139 5.890828 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823411 15 C 3.753638 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237491 9.477733 4.997955 5.947329 18 C 2.538716 6.272166 8.767034 4.106251 5.462214 19 C 8.172785 11.462223 12.324364 7.987083 9.424554 20 C 3.975968 7.545813 9.497684 4.781327 6.237374 21 C 4.689597 8.625914 10.863470 6.114807 7.253316 22 C 6.060854 9.842613 11.677603 6.992812 8.189351 23 C 6.749918 10.109853 11.270396 6.778950 8.243016 24 C 6.283564 9.211679 9.961835 5.607197 7.366557 25 C 4.971302 7.901895 9.003827 4.474268 6.315860 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827430 2.344307 3.601858 4.779091 4.378070 31 C 5.525195 1.356578 4.054270 3.667802 3.344510 32 H 8.274152 6.195303 6.191483 4.912751 3.114164 33 H 6.218859 2.663354 5.854345 4.667054 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126579 10.551158 6.055244 6.847566 37 H 4.412083 8.637375 11.384247 6.628003 7.490616 38 H 6.755333 10.698781 12.728236 8.018060 9.043298 39 H 7.106303 9.653166 9.809851 5.776394 7.690952 40 H 4.913046 7.292601 7.985889 3.601549 5.789154 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895576 43 H 7.261584 2.556965 4.498578 5.743262 5.031815 44 H 3.697505 2.321897 6.404438 3.345359 2.051927 45 H 3.620792 3.891051 6.706746 2.572892 2.055824 46 H 4.226021 4.804992 5.412766 2.561887 5.209360 47 H 3.540338 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726063 4.680294 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682907 0.000000 9 N 9.796257 12.006410 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849818 0.000000 11 C 2.201876 1.317602 5.759328 11.722312 2.081982 12 C 2.438211 3.586494 3.289152 9.915019 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133933 10.287091 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448915 8.093895 2.300771 7.744609 7.703646 18 C 5.726568 7.611445 1.376269 6.844333 7.031907 19 C 8.870099 11.088797 6.465764 1.159165 9.978320 20 C 6.204462 8.280980 2.455568 5.378261 7.499944 21 C 7.201176 9.237256 3.728508 4.819447 8.454436 22 C 7.945708 10.063168 4.866930 3.500989 9.153916 23 C 7.816400 10.028654 5.071024 2.586543 8.995755 24 C 6.908089 9.155830 4.228953 3.502546 8.103931 25 C 6.045003 8.246330 2.849687 4.821681 7.312647 26 C 3.639743 4.166816 4.413382 11.320059 4.272194 27 C 4.019916 4.535688 5.173060 11.537775 4.481424 28 C 4.987099 4.958796 6.515458 12.863243 5.143177 29 C 5.577314 5.074914 7.181752 13.920877 5.598562 30 C 5.306230 4.737844 6.659900 13.749196 5.426185 31 C 4.388557 4.271636 5.337405 12.510640 4.784016 32 H 2.094071 2.144406 6.871432 10.871464 1.077299 33 H 3.224688 2.146233 6.090821 12.475537 3.139757 34 H 3.477468 5.394075 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335379 8.952000 3.340207 7.704442 8.568962 37 H 7.587746 9.486883 4.073725 5.620265 8.821203 38 H 8.809263 10.877791 5.824969 3.481229 9.984890 39 H 7.095685 9.354163 4.862768 3.484676 8.225564 40 H 5.515299 7.699789 2.492517 5.633741 6.776308 41 H 3.965574 4.901116 4.926609 10.764107 4.542944 42 H 6.489431 5.761339 8.250321 14.929341 6.365870 43 H 6.061412 5.212363 7.413744 14.637423 6.087072 44 H 3.281489 3.902382 3.765417 10.639956 4.106206 45 H 2.609656 4.194217 2.692452 8.935600 3.808061 46 H 5.622644 7.067052 2.926151 9.532375 6.707714 47 H 6.655162 7.842921 3.442553 10.482106 7.720816 48 H 5.889251 6.796279 4.133895 11.228952 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056512 4.643597 4.773664 3.904012 4.684169 18 C 6.702766 4.262984 4.240912 3.657029 4.327070 19 C 10.731204 8.840051 8.887352 8.883170 9.191980 20 C 7.543062 5.242805 5.253157 4.913393 5.438840 21 C 8.522861 6.303622 6.508273 6.130716 6.727515 22 C 9.478060 7.376862 7.568557 7.321247 7.830963 23 C 9.563535 7.551220 7.590090 7.509483 7.869122 24 C 8.703795 6.694702 6.549648 6.559681 6.806549 25 C 7.658332 5.494606 5.295487 5.201497 5.506310 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570379 28 C 4.588012 4.769669 3.793192 4.696824 4.574575 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702848 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825529 3.692172 4.707534 5.891268 34 H 4.685740 2.629673 1.919821 2.489251 3.020647 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922965 5.584514 5.823654 4.937167 5.689678 37 H 8.692465 6.476430 6.810670 6.305112 7.012923 38 H 10.300719 8.246724 8.533931 8.253624 8.808247 39 H 9.012206 7.143655 6.881383 7.027708 7.141120 40 H 7.121658 4.993642 4.564453 4.567912 4.731902 41 H 4.508351 3.890295 2.720842 3.782160 3.658522 42 H 5.430354 6.152465 5.413039 6.115312 6.038825 43 H 4.444122 5.043216 4.676256 5.093722 5.453810 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266962 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690186 9.049161 31 C 4.498134 6.778731 6.559770 11.432960 7.716137 32 H 7.052056 8.484782 7.715504 10.082916 8.017580 33 H 5.477830 7.192282 7.023137 11.447374 8.015573 34 H 2.482995 4.227703 3.217152 7.095504 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396989 40 H 3.755089 4.029917 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599750 13.561365 9.809290 44 H 3.046476 4.663584 4.600959 9.540936 5.745944 45 H 2.627856 3.925936 3.451821 7.858077 4.312723 46 H 2.745333 4.785568 4.143139 8.473805 5.016509 47 H 2.699555 4.527741 4.395856 9.378611 5.559733 48 H 3.427598 5.714350 5.376029 10.151415 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006737 7.895915 6.684604 27 C 8.710165 9.624341 9.379917 8.153300 7.059975 28 C 10.087074 11.005996 10.743996 9.499082 8.426173 29 C 10.820704 11.836550 11.702805 10.517656 9.367345 30 C 10.277198 11.386844 11.413549 10.326478 9.094311 31 C 8.920622 10.049484 10.131258 9.093666 7.833723 32 H 8.930985 9.494551 9.221112 8.336538 7.697419 33 H 8.978473 10.029734 10.220516 9.389386 8.261639 34 H 5.155899 6.033407 5.851864 4.713770 3.531413 35 H 6.800917 8.063125 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717541 7.434474 6.438741 42 H 11.895458 12.902697 12.743287 11.538722 10.407946 43 H 10.986015 12.145945 12.257742 11.220822 9.958775 44 H 6.703898 7.875579 8.210803 7.454185 6.206351 45 H 5.301627 6.350091 6.570057 5.804440 4.638528 46 H 6.367074 7.341718 7.213407 6.059453 4.839743 47 H 6.751949 7.895611 8.041562 7.077723 5.777273 48 H 7.782842 8.869982 8.853398 7.735746 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741480 6.295202 6.289742 33 H 3.372164 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259372 9.530760 9.937011 9.109773 37 H 8.321540 9.153175 10.512200 11.130712 10.464723 38 H 10.034549 10.649936 12.032414 12.830717 12.332770 39 H 8.115929 8.191260 9.489107 10.602103 10.550874 40 H 5.859786 6.114919 7.462971 8.459451 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363591 5.229079 0.000000 35 H 2.800940 7.010849 4.403124 3.497061 0.000000 36 H 7.760230 9.330549 8.029708 5.263592 5.198597 37 H 9.090259 9.370240 9.046095 5.700997 6.825398 38 H 10.980995 10.308087 10.831927 7.061994 8.935437 39 H 9.390429 8.351501 9.764907 4.975083 8.040532 40 H 7.078883 7.175775 7.736589 2.709687 5.586505 41 H 3.358034 5.072413 4.972001 3.152421 4.414308 42 H 3.376654 6.981770 5.190671 6.903739 5.944638 43 H 2.129093 6.970828 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352683 7.436745 6.379490 2.562867 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199862 7.605609 5.764097 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846380 10.143847 7.368281 5.441926 42 H 10.992161 12.208866 13.901601 11.584580 9.481004 43 H 9.604302 11.088617 13.058013 11.499172 9.193480 44 H 5.524527 6.708747 8.680323 7.995864 5.790292 45 H 4.823565 5.486681 7.197599 6.331344 4.286130 46 H 5.803040 6.808354 8.363364 6.283009 3.964158 47 H 5.430688 6.943132 8.821887 7.489602 5.120648 48 H 6.718795 8.075274 9.859770 7.988833 5.621856 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438427 6.187959 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318897 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457960768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059555079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1338 713. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000042 0.000003413 0.000001015 2 9 0.000002054 0.000003010 0.000001373 3 9 -0.000001148 -0.000000821 -0.000000484 4 8 -0.000000570 -0.000000729 -0.000000334 5 7 0.000003003 -0.000000719 0.000000533 6 7 0.000002896 -0.000002364 -0.000000070 7 7 0.000004738 -0.000001778 0.000000569 8 7 -0.000000986 0.000000686 -0.000000081 9 7 -0.000003018 -0.000005459 -0.000002328 10 6 0.000003998 -0.000002873 0.000000067 11 6 0.000004169 -0.000000498 0.000000786 12 6 0.000002057 0.000000425 0.000000567 13 6 0.000000269 0.000000621 0.000000260 14 6 -0.000000588 0.000002156 0.000000485 15 6 -0.000002370 0.000002360 0.000000163 16 6 -0.000000649 0.000001938 0.000000428 17 6 -0.000000488 0.000002225 0.000000549 18 6 -0.000000979 0.000000801 0.000000004 19 6 -0.000002539 -0.000004496 -0.000001835 20 6 -0.000001390 -0.000000546 -0.000000482 21 6 -0.000001017 -0.000000621 -0.000000331 22 6 -0.000001434 -0.000001870 -0.000000872 23 6 -0.000002263 -0.000003086 -0.000001445 24 6 -0.000002547 -0.000003086 -0.000001501 25 6 -0.000002067 -0.000001839 -0.000001054 26 6 0.000000374 0.000000864 0.000000353 27 6 -0.000000428 -0.000000113 -0.000000124 28 6 -0.000000323 0.000000146 -0.000000094 29 6 0.000000513 0.000001312 0.000000533 30 6 0.000001340 0.000002292 0.000000983 31 6 0.000001250 0.000002065 0.000000848 32 1 0.000004213 -0.000004162 -0.000000261 33 1 0.000004456 0.000000752 0.000001242 34 1 -0.000000806 -0.000000740 -0.000000414 35 1 0.000000062 0.000003147 0.000000945 36 1 -0.000000285 0.000002597 0.000000700 37 1 -0.000000407 0.000000359 0.000000009 38 1 -0.000001150 -0.000001898 -0.000000831 39 1 -0.000003149 -0.000004054 -0.000001914 40 1 -0.000002418 -0.000001778 -0.000001096 41 1 -0.000001101 -0.000001052 -0.000000548 42 1 0.000000563 0.000001456 0.000000564 43 1 0.000002037 0.000003234 0.000001422 44 1 0.000002567 0.000001513 0.000001042 45 1 0.000001877 -0.000000057 0.000000422 46 1 -0.000002980 0.000001304 -0.000000296 47 1 -0.000002952 0.000003396 0.000000320 48 1 -0.000002343 0.000002565 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 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= -4.55D-11 DEPred=-4.00D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00149 0.00208 0.00294 0.00347 0.00654 Eigenvalues --- 0.00867 0.01164 0.01422 0.01692 0.01799 Eigenvalues --- 0.01865 0.01887 0.01942 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02324 0.02371 0.02526 Eigenvalues --- 0.02665 0.02743 0.03779 0.03834 0.04601 Eigenvalues --- 0.05005 0.05085 0.05428 0.05453 0.05588 Eigenvalues --- 0.05711 0.05960 0.06103 0.06530 0.06894 Eigenvalues --- 0.07792 0.08084 0.08223 0.09641 0.12904 Eigenvalues --- 0.15047 0.15586 0.15900 0.15910 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16018 Eigenvalues --- 0.16053 0.16102 0.16208 0.16651 0.17493 Eigenvalues --- 0.19176 0.19399 0.21455 0.22048 0.22267 Eigenvalues --- 0.22874 0.22923 0.23304 0.23874 0.24289 Eigenvalues --- 0.24616 0.24850 0.24987 0.24995 0.25114 Eigenvalues --- 0.25289 0.25749 0.26008 0.26189 0.27202 Eigenvalues --- 0.29557 0.30386 0.30761 0.31580 0.32622 Eigenvalues --- 0.33578 0.34207 0.34667 0.34964 0.35046 Eigenvalues --- 0.35089 0.35209 0.35351 0.35864 0.35952 Eigenvalues --- 0.35976 0.36009 0.36038 0.36063 0.36194 Eigenvalues --- 0.36471 0.36499 0.36644 0.37146 0.38602 Eigenvalues --- 0.39409 0.40755 0.41627 0.42833 0.43033 Eigenvalues --- 0.43347 0.44067 0.46138 0.46221 0.47052 Eigenvalues --- 0.47257 0.47458 0.47841 0.48276 0.48571 Eigenvalues --- 0.48935 0.49777 0.50355 0.51929 0.52753 Eigenvalues --- 0.53620 0.53888 0.55043 0.56037 0.60693 Eigenvalues --- 0.63999 0.67741 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.58485202D-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: 0.85237 0.14763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14914 0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 -0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.273229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099821 6.702081 2 9 0 -1.709360 11.024756 3.033192 3 9 0 2.316032 9.186770 -0.080011 4 8 0 1.179730 8.318058 4.482412 5 7 0 1.080736 11.283605 4.984204 6 7 0 2.361072 11.070213 5.349712 7 7 0 2.169875 13.016201 4.216802 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571161 4.011347 12.033622 10 6 0 2.970094 12.136215 4.868173 11 6 0 0.988203 12.440463 4.307645 12 6 0 0.046279 10.312478 5.238152 13 6 0 0.063993 9.133618 4.235429 14 6 0 -1.255444 8.315260 4.392888 15 6 0 -1.255341 7.085050 3.484845 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817533 4.523263 11.316929 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285327 10.081246 22 6 0 0.691503 5.673554 10.937462 23 6 0 1.888503 5.153247 10.435207 24 6 0 2.174778 5.253258 9.071258 25 6 0 1.270567 5.864738 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990394 28 6 0 1.312072 9.638366 0.689186 29 6 0 0.412575 10.539329 0.150878 30 6 0 -0.617434 11.000307 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028830 12.286880 4.998375 33 1 0 0.053867 12.812397 3.921352 34 1 0 1.008402 7.866701 5.325716 35 1 0 -2.084546 8.968648 4.122047 36 1 0 -2.727074 7.230006 8.978969 37 1 0 -1.115785 6.699098 10.485749 38 1 0 0.474507 5.601331 11.993162 39 1 0 3.099701 4.850756 8.684579 40 1 0 1.485499 5.937206 7.167400 41 1 0 1.940648 8.479195 2.377236 42 1 0 0.521419 10.872247 -0.870344 43 1 0 -1.345847 11.710586 0.596890 44 1 0 -0.908375 10.830182 5.203854 45 1 0 0.195553 9.918127 6.240521 46 1 0 -0.401540 6.452383 3.719459 47 1 0 -2.168111 6.509004 3.625461 48 1 0 -1.191331 7.382900 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380031 3.414394 5.618625 3.009329 0.000000 6 N 6.192367 4.683668 5.747284 3.118033 1.348478 7 N 7.487651 4.518324 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329233 12.572969 13.232552 9.015957 10.429873 10 C 7.357294 5.147795 5.797547 4.234682 2.076074 11 C 6.301053 3.302318 5.621492 4.130550 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947333 18 C 2.538716 6.272165 8.767035 4.106252 5.462214 19 C 8.172785 11.462219 12.324367 7.987083 9.424547 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625913 10.863473 6.114809 7.253317 22 C 6.060854 9.842611 11.677606 6.992813 8.189350 23 C 6.749918 10.109850 11.270399 6.778950 8.243010 24 C 6.283564 9.211675 9.961836 5.607194 7.366548 25 C 4.971302 7.901892 9.003828 4.474266 6.315851 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827432 2.344307 3.601858 4.779091 4.378067 31 C 5.525197 1.356578 4.054270 3.667802 3.344507 32 H 8.274160 6.195298 6.191474 4.912752 3.114164 33 H 6.218862 2.663355 5.854355 4.667059 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126580 10.551159 6.055246 6.847571 37 H 4.412083 8.637375 11.384250 6.628007 7.490621 38 H 6.755333 10.698780 12.728240 8.018062 9.043299 39 H 7.106304 9.653161 9.809851 5.776390 7.690939 40 H 4.913047 7.292597 7.985888 3.601543 5.789142 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895574 43 H 7.261585 2.556965 4.498578 5.743262 5.031812 44 H 3.697510 2.321898 6.404438 3.345359 2.051926 45 H 3.620801 3.891052 6.706745 2.572892 2.055824 46 H 4.226018 4.804993 5.412766 2.561886 5.209360 47 H 3.540333 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682905 0.000000 9 N 9.796252 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849812 0.000000 11 C 2.201876 1.317602 5.759325 11.722303 2.081982 12 C 2.438211 3.586494 3.289149 9.915011 3.465775 13 C 3.204465 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133936 10.287097 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448923 8.093899 2.300771 7.744609 7.703653 18 C 5.726571 7.611446 1.376269 6.844333 7.031910 19 C 8.870095 11.088790 6.465765 1.159165 9.978315 20 C 6.204463 8.280978 2.455568 5.378261 7.499945 21 C 7.201182 9.237258 3.728509 4.819447 8.454441 22 C 7.945712 10.063167 4.866931 3.500989 9.153919 23 C 7.816397 10.028648 5.071024 2.586543 8.995752 24 C 6.908080 9.155821 4.228953 3.502546 8.103922 25 C 6.044995 8.246322 2.849687 4.821681 7.312640 26 C 3.639738 4.166816 4.413382 11.320058 4.272191 27 C 4.019910 4.535689 5.173060 11.537776 4.481420 28 C 4.987092 4.958797 6.515458 12.863244 5.143172 29 C 5.577307 5.074912 7.181752 13.920877 5.598555 30 C 5.306224 4.737841 6.659900 13.749195 5.426178 31 C 4.388552 4.271634 5.337404 12.510637 4.784011 32 H 2.094071 2.144406 6.871432 10.871459 1.077299 33 H 3.224688 2.146233 6.090818 12.475527 3.139757 34 H 3.477467 5.394077 1.976846 8.150306 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335389 8.952006 3.340207 7.704442 8.568971 37 H 7.587757 9.486889 4.073726 5.620265 8.821214 38 H 8.809270 10.877792 5.824970 3.481228 9.984896 39 H 7.095671 9.354149 4.862768 3.484677 8.225550 40 H 5.515286 7.699778 2.492518 5.633741 6.776296 41 H 3.965569 4.901119 4.926609 10.764108 4.542942 42 H 6.489423 5.761337 8.250321 14.929341 6.365863 43 H 6.061406 5.212359 7.413743 14.637420 6.087065 44 H 3.281490 3.902381 3.765412 10.639947 4.106206 45 H 2.609658 4.194217 2.692448 8.935591 3.808062 46 H 5.622642 7.067053 2.926154 9.532383 6.707713 47 H 6.655161 7.842922 3.442556 10.482113 7.720816 48 H 5.889248 6.796279 4.133898 11.228958 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731196 8.840044 8.887350 8.883171 9.191985 20 C 7.543059 5.242802 5.253156 4.913393 5.438843 21 C 8.522860 6.303622 6.508274 6.130716 6.727517 22 C 9.478057 7.376860 7.568557 7.321248 7.830965 23 C 9.563528 7.551214 7.590088 7.509484 7.869126 24 C 8.703785 6.694693 6.549645 6.559682 6.806555 25 C 7.658323 5.494598 5.295483 5.201497 5.506316 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633793 2.525196 3.555856 3.570379 28 C 4.588015 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692175 4.707535 5.891271 34 H 4.685742 2.629671 1.919821 2.489252 3.020649 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922968 5.584518 5.823656 4.937167 5.689676 37 H 8.692468 6.476433 6.810673 6.305112 7.012923 38 H 10.300718 8.246724 8.533932 8.253624 8.808249 39 H 9.012193 7.143644 6.881378 7.027709 7.141127 40 H 7.121647 4.993631 4.564448 4.567913 4.731909 41 H 4.508356 3.890295 2.720842 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370387 28 C 6.072751 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522336 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778732 6.559769 11.432958 7.716136 32 H 7.052058 8.484791 7.715508 10.082912 8.017582 33 H 5.477830 7.192282 7.023134 11.447364 8.015568 34 H 2.482995 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107884 6.276030 9.815112 6.929829 42 H 7.579455 9.970222 9.581979 13.932385 10.590946 43 H 6.471762 8.679161 8.599750 13.561363 9.809289 44 H 3.046476 4.663586 4.600956 9.540927 5.745939 45 H 2.627858 3.925941 3.451821 7.858069 4.312719 46 H 2.745333 4.785567 4.143141 8.473811 5.016513 47 H 2.699555 4.527738 4.395857 9.378618 5.559736 48 H 3.427598 5.714349 5.376030 10.151421 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710167 9.624343 9.379918 8.153299 7.059975 28 C 10.087076 11.005998 10.743997 9.499082 8.426172 29 C 10.820706 11.836551 11.702805 10.517655 9.367344 30 C 10.277199 11.386844 11.413548 10.326476 9.094309 31 C 8.920622 10.049483 10.131256 9.093663 7.833720 32 H 8.930993 9.494556 9.221110 8.336529 7.697412 33 H 8.978470 10.029729 10.220508 9.389376 8.261630 34 H 5.155901 6.033408 5.851864 4.713767 3.531410 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717542 7.434475 6.438741 42 H 11.895460 12.902698 12.743287 11.538721 10.407946 43 H 10.986015 12.145944 12.257740 11.220819 9.958773 44 H 6.703895 7.875575 8.210796 7.454175 6.206342 45 H 5.301627 6.350088 6.570049 5.804429 4.638518 46 H 6.367077 7.341722 7.213413 6.059461 4.839750 47 H 6.751951 7.895614 8.041569 7.077732 5.777281 48 H 7.782844 8.869984 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156862 5.156687 5.741472 6.295193 6.289734 33 H 3.372170 4.275045 4.701537 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321542 9.153178 10.512203 11.130714 10.464724 38 H 10.034550 10.649938 12.032416 12.830719 12.332770 39 H 8.115926 8.191258 9.489106 10.602101 10.550871 40 H 5.859782 6.114917 7.462969 8.459449 8.282714 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613783 4.719058 5.486408 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744131 0.000000 33 H 2.917102 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403124 3.497061 0.000000 36 H 7.760231 9.330560 8.029709 5.263595 5.198597 37 H 9.090260 9.370253 9.046094 5.701001 6.825398 38 H 10.980995 10.308096 10.831922 7.061996 8.935437 39 H 9.390425 8.351486 9.764894 4.975080 8.040532 40 H 7.078879 7.175762 7.736579 2.709681 5.586505 41 H 3.358034 5.072409 4.972009 3.152422 4.414308 42 H 3.376654 6.981760 5.190678 6.903740 5.944638 43 H 2.129093 6.970820 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562869 3.053879 47 H 4.501121 8.583171 6.690105 3.850252 2.510663 48 H 3.199863 7.605606 5.764101 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846384 10.143851 7.368280 5.441924 42 H 10.992161 12.208868 13.901603 11.584578 9.481003 43 H 9.604303 11.088618 13.058013 11.499168 9.193477 44 H 5.524530 6.708747 8.680320 7.995852 5.790281 45 H 4.823572 5.486685 7.197598 6.331330 4.286116 46 H 5.803038 6.808355 8.363367 6.283018 3.964167 47 H 5.430684 6.943131 8.821889 7.489613 5.120659 48 H 6.718793 8.075274 9.859772 7.988840 5.621863 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769784 4.903832 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458363981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059958294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2792 1514. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000003438 0.000001033 2 9 0.000002036 0.000003009 0.000001380 3 9 -0.000001163 -0.000000811 -0.000000462 4 8 -0.000000537 -0.000000723 -0.000000352 5 7 0.000003049 -0.000000738 0.000000515 6 7 0.000002920 -0.000002296 0.000000015 7 7 0.000004758 -0.000001798 0.000000532 8 7 -0.000001000 0.000000611 -0.000000025 9 7 -0.000003057 -0.000005458 -0.000002377 10 6 0.000003954 -0.000002914 0.000000083 11 6 0.000004167 -0.000000468 0.000000752 12 6 0.000002046 0.000000435 0.000000575 13 6 0.000000249 0.000000571 0.000000292 14 6 -0.000000593 0.000002134 0.000000450 15 6 -0.000002349 0.000002354 0.000000161 16 6 -0.000000599 0.000001948 0.000000489 17 6 -0.000000441 0.000002244 0.000000549 18 6 -0.000000943 0.000000812 -0.000000056 19 6 -0.000002346 -0.000004607 -0.000001635 20 6 -0.000001395 -0.000000547 -0.000000459 21 6 -0.000001035 -0.000000562 -0.000000421 22 6 -0.000001571 -0.000001791 -0.000000815 23 6 -0.000002302 -0.000003060 -0.000001517 24 6 -0.000002528 -0.000003091 -0.000001663 25 6 -0.000002142 -0.000001823 -0.000001062 26 6 0.000000420 0.000000830 0.000000372 27 6 -0.000000382 -0.000000116 -0.000000164 28 6 -0.000000309 0.000000136 -0.000000093 29 6 0.000000518 0.000001295 0.000000547 30 6 0.000001336 0.000002303 0.000000939 31 6 0.000001194 0.000002118 0.000000840 32 1 0.000004203 -0.000004160 -0.000000254 33 1 0.000004441 0.000000749 0.000001217 34 1 -0.000000826 -0.000000741 -0.000000402 35 1 0.000000051 0.000003162 0.000000936 36 1 -0.000000286 0.000002607 0.000000696 37 1 -0.000000375 0.000000358 0.000000009 38 1 -0.000001137 -0.000001895 -0.000000784 39 1 -0.000003132 -0.000004091 -0.000001912 40 1 -0.000002423 -0.000001799 -0.000001072 41 1 -0.000001108 -0.000001040 -0.000000544 42 1 0.000000559 0.000001457 0.000000560 43 1 0.000002030 0.000003225 0.000001424 44 1 0.000002558 0.000001515 0.000001042 45 1 0.000001873 -0.000000061 0.000000428 46 1 -0.000002984 0.000001310 -0.000000295 47 1 -0.000002960 0.000003397 0.000000325 48 1 -0.000002345 0.000002570 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001876 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 0.000000044 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 6.78D-11 DEPred=-1.27D-12 R=-5.32D+01 Trust test=-5.32D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00198 0.00234 0.00288 0.00347 0.00649 Eigenvalues --- 0.00867 0.01165 0.01423 0.01691 0.01798 Eigenvalues --- 0.01861 0.01881 0.01943 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02294 Eigenvalues --- 0.02308 0.02312 0.02324 0.02370 0.02515 Eigenvalues --- 0.02652 0.02732 0.03782 0.03837 0.04598 Eigenvalues --- 0.04984 0.05069 0.05412 0.05446 0.05588 Eigenvalues --- 0.05712 0.05948 0.05982 0.06532 0.06830 Eigenvalues --- 0.07787 0.07949 0.08222 0.09631 0.12892 Eigenvalues --- 0.14915 0.15582 0.15890 0.15909 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16048 0.16094 0.16204 0.16655 0.17491 Eigenvalues --- 0.19149 0.19404 0.21408 0.22045 0.22289 Eigenvalues --- 0.22875 0.22900 0.23275 0.23869 0.24286 Eigenvalues --- 0.24600 0.24845 0.24975 0.24992 0.25111 Eigenvalues --- 0.25265 0.25731 0.26001 0.26071 0.27213 Eigenvalues --- 0.29561 0.30323 0.30757 0.31519 0.32612 Eigenvalues --- 0.33610 0.34282 0.34634 0.34964 0.35044 Eigenvalues --- 0.35088 0.35202 0.35349 0.35862 0.35952 Eigenvalues --- 0.35977 0.36010 0.36039 0.36060 0.36192 Eigenvalues --- 0.36468 0.36497 0.36654 0.37144 0.38594 Eigenvalues --- 0.39429 0.40715 0.41639 0.42824 0.43038 Eigenvalues --- 0.43297 0.44002 0.46128 0.46197 0.47042 Eigenvalues --- 0.47255 0.47473 0.47865 0.48267 0.48515 Eigenvalues --- 0.48941 0.49762 0.50322 0.51876 0.52697 Eigenvalues --- 0.53605 0.53891 0.55008 0.56052 0.60701 Eigenvalues --- 0.63912 0.67739 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.87534735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98213944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -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 0.000270 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.215377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099860 6.702095 2 9 0 -1.709378 11.024735 3.033169 3 9 0 2.316061 9.186780 -0.079992 4 8 0 1.179738 8.318084 4.482428 5 7 0 1.080709 11.283627 4.984208 6 7 0 2.361038 11.070254 5.349752 7 7 0 2.169849 13.016219 4.216800 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571147 4.011284 12.033595 10 6 0 2.970061 12.136254 4.868208 11 6 0 0.988182 12.440470 4.307624 12 6 0 0.046256 10.312493 5.238148 13 6 0 0.063992 9.133629 4.235433 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255313 7.085039 3.484853 16 6 0 -1.424478 7.891940 5.821395 17 6 0 -2.169782 7.374166 8.069794 18 6 0 -0.875844 7.028303 7.794874 19 6 0 2.817523 4.523214 11.316907 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202964 6.285383 10.081255 22 6 0 0.691537 5.673594 10.937465 23 6 0 1.888498 5.153215 10.435192 24 6 0 2.174741 5.253171 9.071232 25 6 0 1.270535 5.864667 8.222983 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219091 9.180646 1.990405 28 6 0 1.312089 9.638369 0.689195 29 6 0 0.412584 10.539316 0.150875 30 6 0 -0.617437 11.000286 0.958841 31 6 0 -0.707425 10.540672 2.257233 32 1 0 4.028792 12.286932 4.998433 33 1 0 0.053851 12.812387 3.921300 34 1 0 1.008406 7.866721 5.325728 35 1 0 -2.084545 8.968632 4.122037 36 1 0 -2.727050 7.230056 8.978989 37 1 0 -1.115715 6.699212 10.485769 38 1 0 0.474567 5.601414 11.993174 39 1 0 3.099634 4.850614 8.684540 40 1 0 1.485439 5.937093 7.167372 41 1 0 1.940668 8.479218 2.377258 42 1 0 0.521431 10.872228 -0.870350 43 1 0 -1.345857 11.710552 0.596866 44 1 0 -0.908402 10.830189 5.203837 45 1 0 0.195522 9.918149 6.240521 46 1 0 -0.401508 6.452382 3.719479 47 1 0 -2.168078 6.508985 3.625465 48 1 0 -1.191296 7.382882 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379991 3.414405 5.618628 3.009324 0.000000 6 N 6.192319 4.683686 5.747313 3.118038 1.348478 7 N 7.487613 4.518340 5.757464 4.808675 2.185639 8 N 2.551289 5.224854 7.397063 2.801742 4.519870 9 N 9.329232 12.572991 13.232535 9.015957 10.429914 10 C 7.357248 5.147815 5.797568 4.234679 2.076074 11 C 6.301020 3.302328 5.621471 4.130535 1.343359 12 C 3.965763 2.907142 5.890828 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065318 5.789801 2.436822 3.823411 15 C 3.753658 3.991415 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959116 4.298882 17 C 1.712432 6.237484 9.477729 4.997945 5.947303 18 C 2.538715 6.272167 8.767028 4.106245 5.462208 19 C 8.172784 11.462239 12.324351 7.987082 9.424584 20 C 3.975968 7.545820 9.497675 4.781323 6.237380 21 C 4.689599 8.625906 10.863449 6.114786 7.253285 22 C 6.060855 9.842611 11.677581 6.992794 8.189334 23 C 6.749917 10.109866 11.270384 6.778948 8.243039 24 C 6.283562 9.211706 9.961834 5.607214 7.366618 25 C 4.971299 7.901921 9.003830 4.474288 6.315918 26 C 5.201630 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614410 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935738 30 C 6.827423 2.344307 3.601858 4.779091 4.378078 31 C 5.525185 1.356578 4.054270 3.667802 3.344517 32 H 8.274111 6.195321 6.191510 4.912751 3.114164 33 H 6.218838 2.663354 5.854311 4.667038 2.126339 34 H 4.151498 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015143 36 H 2.443601 7.126571 10.551154 6.055233 6.847535 37 H 4.412085 8.637351 11.384216 6.627968 7.490548 38 H 6.755336 10.698771 12.728208 8.018033 9.043259 39 H 7.106300 9.653205 9.809860 5.776426 7.691045 40 H 4.913040 7.292639 7.985905 3.601596 5.789252 41 H 6.503328 4.498079 2.584499 2.244264 3.924338 42 H 8.760330 4.498581 2.585749 5.967349 5.895582 43 H 7.261576 2.556965 4.498578 5.743262 5.031825 44 H 3.697475 2.321897 6.404435 3.345359 2.051927 45 H 3.620752 3.891052 6.706748 2.572893 2.055823 46 H 4.226037 4.804993 5.412771 2.561889 5.209360 47 H 3.540371 4.577469 6.403788 3.900653 5.932791 48 H 4.648136 3.726063 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682915 0.000000 9 N 9.796284 12.006447 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849848 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289165 9.915048 3.465775 13 C 3.204473 4.416955 2.956871 9.967442 4.226276 14 C 4.645913 5.819163 2.464150 10.010020 5.716713 15 C 5.695418 6.888133 3.133920 10.287064 6.729207 16 C 4.965306 6.461591 1.301107 8.866070 6.183425 17 C 6.448878 8.093870 2.300771 7.744608 7.703611 18 C 5.726552 7.611439 1.376269 6.844333 7.031893 19 C 8.870121 11.088830 6.465763 1.159165 9.978345 20 C 6.204458 8.280986 2.455567 5.378261 7.499941 21 C 7.201127 9.237221 3.728505 4.819447 8.454386 22 C 7.945673 10.063145 4.866928 3.500990 9.153880 23 C 7.816415 10.028679 5.071022 2.586543 8.995772 24 C 6.908153 9.155897 4.228953 3.502546 8.103997 25 C 6.045064 8.246392 2.849688 4.821681 7.312709 26 C 3.639760 4.166814 4.413384 11.320063 4.272205 27 C 4.019934 4.535680 5.173058 11.537770 4.481436 28 C 4.987121 4.958792 6.515456 12.863236 5.143195 29 C 5.577338 5.074917 7.181751 13.920875 5.598584 30 C 5.306252 4.737853 6.659902 13.749202 5.426207 31 C 4.388575 4.271644 5.337408 12.510649 4.784033 32 H 2.094071 2.144407 6.871435 10.871489 1.077299 33 H 3.224689 2.146233 6.090834 12.475581 3.139757 34 H 3.477473 5.394071 1.976845 8.150308 4.720840 35 H 5.068265 5.872973 3.315121 10.915810 6.011626 36 H 7.335334 8.951969 3.340207 7.704440 8.568919 37 H 7.587654 9.486806 4.073719 5.620267 8.821110 38 H 8.809202 10.877744 5.824966 3.481229 9.984826 39 H 7.095792 9.354268 4.862770 3.484676 8.225675 40 H 5.515411 7.699891 2.492521 5.633742 6.776419 41 H 3.965589 4.901103 4.926605 10.764095 4.542950 42 H 6.489455 5.761342 8.250319 14.929337 6.365893 43 H 6.061434 5.212377 7.413746 14.637433 6.087096 44 H 3.281488 3.902384 3.765434 10.639992 4.106206 45 H 2.609651 4.194217 2.692467 8.935636 3.808058 46 H 5.622650 7.067048 2.926131 9.532338 6.707716 47 H 6.655166 7.842920 3.442539 10.482074 7.720819 48 H 5.889260 6.796277 4.133883 11.228922 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643577 4.773655 3.904013 4.684178 18 C 6.702765 4.262983 4.240909 3.657028 4.327065 19 C 10.731239 8.840078 8.887359 8.883166 9.191954 20 C 7.543073 5.242816 5.253158 4.913390 5.438827 21 C 8.522837 6.303603 6.508257 6.130711 6.727511 22 C 9.478049 7.376855 7.568546 7.321242 7.830953 23 C 9.563563 7.551243 7.590095 7.509479 7.869098 24 C 8.703858 6.694753 6.549669 6.559679 6.806514 25 C 7.658391 5.494657 5.295509 5.201496 5.506278 26 C 3.282494 2.527399 1.516877 2.515965 3.004962 27 C 4.006155 3.633794 2.525196 3.555856 3.570381 28 C 4.587997 4.769670 3.793193 4.696824 4.574577 29 C 4.606980 5.105487 4.333715 5.071825 5.082255 30 C 3.983277 4.384749 3.832076 4.405577 4.702848 31 C 3.269314 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123001 6.638071 7.567852 33 H 1.077285 2.825529 3.692160 4.707529 5.891257 34 H 4.685737 2.629678 1.919822 2.489250 3.020641 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922942 5.584491 5.823644 4.937168 5.689689 37 H 8.692405 6.476381 6.810639 6.305104 7.012929 38 H 10.300687 8.246701 8.533912 8.253618 8.808243 39 H 9.012300 7.143729 6.881417 7.027708 7.141076 40 H 7.121751 4.993724 4.564496 4.567913 4.731854 41 H 4.508333 3.890294 2.720842 3.782161 3.658525 42 H 5.430345 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676257 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157117 2.843994 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397989 26 C 3.835225 6.192233 5.725317 10.266965 6.739078 27 C 4.829669 7.190744 6.535533 10.546578 7.370381 28 C 6.072750 8.468960 7.879731 11.890307 8.746477 29 C 6.522131 8.910447 8.509875 12.909589 9.522332 30 C 5.827312 8.131677 7.910422 12.690191 9.049162 31 C 4.498132 6.778725 6.559769 11.432968 7.716140 32 H 7.052048 8.484742 7.715485 10.082936 8.017571 33 H 5.477830 7.192273 7.023143 11.447414 8.015590 34 H 2.482991 4.227692 3.217145 7.095504 3.813915 35 H 2.117256 4.258447 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396989 40 H 3.755090 4.029911 2.675846 4.581719 2.143747 41 H 4.850895 7.107876 6.276023 9.815100 6.929819 42 H 7.579454 9.970217 9.581975 13.932382 10.590942 43 H 6.471761 8.679156 8.599749 13.561374 9.809292 44 H 3.046477 4.663570 4.600964 9.540969 5.745960 45 H 2.627849 3.925907 3.451818 7.858111 4.312735 46 H 2.745331 4.785573 4.143129 8.473769 5.016488 47 H 2.699558 4.527759 4.395853 9.378581 5.559720 48 H 3.427598 5.714358 5.376023 10.151387 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015662 9.055803 9.006739 7.895931 6.684621 27 C 8.710146 9.624324 9.379911 8.153308 7.059986 28 C 10.087056 11.005978 10.743989 9.499088 8.426180 29 C 10.820689 11.836536 11.702803 10.517666 9.367356 30 C 10.277186 11.386835 11.413553 10.326494 9.094327 31 C 8.920610 10.049476 10.131264 9.093686 7.833742 32 H 8.930926 9.494504 9.221123 8.336605 7.697480 33 H 8.978462 10.029735 10.220550 9.389447 8.261696 34 H 5.155879 6.033391 5.851863 4.713786 3.531433 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911770 4.236146 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292144 9.094449 8.717530 7.434478 6.438747 42 H 11.895443 12.902683 12.743283 11.538730 10.407955 43 H 10.986005 12.145939 12.257748 11.220841 9.958793 44 H 6.703888 7.875581 8.210832 7.454237 6.206402 45 H 5.301605 6.350083 6.570085 5.804502 4.638591 46 H 6.367064 7.341701 7.213374 6.059408 4.839699 47 H 6.751955 7.895607 8.041536 7.077678 5.777229 48 H 7.782836 8.869970 8.853373 7.735712 6.466091 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156882 5.156711 5.741506 6.295233 6.289770 33 H 3.372141 4.275008 4.701496 4.417200 3.537020 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235221 8.259367 9.530755 9.937006 9.109768 37 H 8.321511 9.153144 10.512171 11.130685 10.464697 38 H 10.034529 10.649911 12.032389 12.830696 12.332753 39 H 8.115958 8.191280 9.489123 10.602123 10.550901 40 H 5.859820 6.114946 7.462993 8.459474 8.282745 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525060 5.914065 5.448593 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744158 0.000000 33 H 2.917079 4.151684 0.000000 34 H 4.416984 5.363592 5.229074 0.000000 35 H 2.800940 7.010855 4.403123 3.497060 0.000000 36 H 7.760223 9.330499 8.029698 5.263581 5.198600 37 H 9.090232 9.370135 9.046052 5.700964 6.825393 38 H 10.980979 10.308009 10.831910 7.061971 8.935436 39 H 9.390460 8.351619 9.764993 4.975114 8.040536 40 H 7.078916 7.175890 7.736672 2.709737 5.586509 41 H 3.358034 5.072426 4.971972 3.152419 4.414309 42 H 3.376654 6.981804 5.190642 6.903738 5.944638 43 H 2.129093 6.970858 3.771616 6.532973 4.526656 44 H 2.967606 5.151716 2.549498 3.531452 2.453365 45 H 4.131517 4.674171 3.711533 2.388720 3.253962 46 H 4.352685 7.436750 6.379479 2.562859 3.053879 47 H 4.501119 8.583176 6.690095 3.850246 2.510662 48 H 3.199862 7.605619 5.764082 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467360 0.000000 41 H 8.181128 8.846347 10.143818 7.368296 5.441951 42 H 10.992157 12.208839 13.901580 11.584598 9.481025 43 H 9.604297 11.088594 13.057999 11.499201 9.193510 44 H 5.524510 6.708708 8.680310 7.995935 5.790366 45 H 4.823533 5.486623 7.197574 6.331430 4.286227 46 H 5.803047 6.808355 8.363353 6.282952 3.964096 47 H 5.430710 6.943157 8.821894 7.489541 5.120581 48 H 6.718807 8.075277 9.859763 7.988789 5.621813 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650317 4.327082 47 H 4.724578 6.817896 6.074929 4.769785 4.903827 48 H 3.318896 5.105519 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457791042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059385325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000002 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2582 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3564 3315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000036 0.000003355 0.000000929 2 9 0.000002141 0.000003014 0.000001315 3 9 -0.000001023 -0.000000865 -0.000000585 4 8 -0.000000604 -0.000000685 -0.000000366 5 7 0.000003107 -0.000000775 0.000000307 6 7 0.000002846 -0.000002264 0.000000069 7 7 0.000004877 -0.000001792 0.000000546 8 7 -0.000001127 0.000000705 -0.000000012 9 7 -0.000002920 -0.000005509 -0.000002243 10 6 0.000004028 -0.000002926 -0.000000021 11 6 0.000004069 -0.000000390 0.000001035 12 6 0.000001901 0.000000275 0.000000538 13 6 0.000000329 0.000000682 0.000000149 14 6 -0.000000629 0.000002122 0.000000542 15 6 -0.000002323 0.000002404 0.000000177 16 6 -0.000000553 0.000001940 0.000000363 17 6 -0.000000415 0.000002183 0.000000551 18 6 -0.000000878 0.000000720 0.000000117 19 6 -0.000002813 -0.000004334 -0.000002069 20 6 -0.000001300 -0.000000577 -0.000000486 21 6 -0.000000991 -0.000000635 -0.000000507 22 6 -0.000001356 -0.000001906 -0.000000923 23 6 -0.000002174 -0.000003131 -0.000001405 24 6 -0.000002554 -0.000003086 -0.000001386 25 6 -0.000002251 -0.000001740 -0.000000959 26 6 0.000000299 0.000000948 0.000000328 27 6 -0.000000460 -0.000000081 -0.000000087 28 6 -0.000000420 0.000000123 0.000000114 29 6 0.000000535 0.000001356 0.000000423 30 6 0.000001324 0.000002280 0.000001034 31 6 0.000001282 0.000001968 0.000001004 32 1 0.000004194 -0.000004139 -0.000000283 33 1 0.000004428 0.000000690 0.000001245 34 1 -0.000000800 -0.000000775 -0.000000379 35 1 0.000000072 0.000003156 0.000000959 36 1 -0.000000314 0.000002660 0.000000716 37 1 -0.000000406 0.000000320 0.000000028 38 1 -0.000001161 -0.000001896 -0.000000837 39 1 -0.000003162 -0.000004038 -0.000001920 40 1 -0.000002390 -0.000001781 -0.000001067 41 1 -0.000001100 -0.000001051 -0.000000596 42 1 0.000000548 0.000001467 0.000000552 43 1 0.000002028 0.000003245 0.000001405 44 1 0.000002599 0.000001518 0.000001017 45 1 0.000001905 -0.000000005 0.000000401 46 1 -0.000003008 0.000001316 -0.000000295 47 1 -0.000002969 0.000003360 0.000000315 48 1 -0.000002376 0.000002573 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005509 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000045 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 5.46D-12 DEPred=-2.22D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00158 0.00212 0.00301 0.00347 0.00652 Eigenvalues --- 0.00869 0.01167 0.01426 0.01693 0.01799 Eigenvalues --- 0.01866 0.01892 0.01942 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02294 Eigenvalues --- 0.02308 0.02312 0.02324 0.02374 0.02528 Eigenvalues --- 0.02671 0.02745 0.03781 0.03835 0.04603 Eigenvalues --- 0.05013 0.05095 0.05423 0.05455 0.05589 Eigenvalues --- 0.05711 0.05922 0.06047 0.06531 0.06915 Eigenvalues --- 0.07788 0.08103 0.08212 0.09630 0.12905 Eigenvalues --- 0.15023 0.15576 0.15904 0.15912 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16054 0.16093 0.16212 0.16653 0.17488 Eigenvalues --- 0.19174 0.19397 0.21491 0.22048 0.22254 Eigenvalues --- 0.22874 0.22928 0.23323 0.23869 0.24278 Eigenvalues --- 0.24611 0.24846 0.24992 0.24997 0.25109 Eigenvalues --- 0.25283 0.25754 0.26014 0.26208 0.27199 Eigenvalues --- 0.29550 0.30406 0.30760 0.31534 0.32660 Eigenvalues --- 0.33598 0.34219 0.34662 0.34964 0.35045 Eigenvalues --- 0.35086 0.35206 0.35351 0.35865 0.35952 Eigenvalues --- 0.35980 0.36010 0.36039 0.36063 0.36200 Eigenvalues --- 0.36470 0.36499 0.36637 0.37187 0.38625 Eigenvalues --- 0.39429 0.40793 0.41634 0.42845 0.43040 Eigenvalues --- 0.43342 0.44031 0.46140 0.46259 0.47066 Eigenvalues --- 0.47256 0.47435 0.47817 0.48282 0.48507 Eigenvalues --- 0.48918 0.49794 0.50378 0.51936 0.52759 Eigenvalues --- 0.53626 0.53887 0.55061 0.56025 0.60719 Eigenvalues --- 0.64014 0.67764 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.34193175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48031 0.51969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00082 0.00000 0.00000 -0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.033921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702089 2 9 0 -1.709369 11.024745 3.033180 3 9 0 2.316046 9.186774 -0.080001 4 8 0 1.179734 8.318072 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070234 5.349733 7 7 0 2.169863 13.016210 4.216800 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011315 12.033608 10 6 0 2.970078 12.136234 4.868191 11 6 0 0.988193 12.440467 4.307634 12 6 0 0.046268 10.312486 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255441 8.315258 4.392888 15 6 0 -1.255328 7.085045 3.484850 16 6 0 -1.424481 7.891938 5.821394 17 6 0 -2.169790 7.374148 8.069788 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817528 4.523238 11.316917 20 6 0 0.070061 6.386976 8.713326 21 6 0 -0.202985 6.285352 10.081250 22 6 0 0.691519 5.673570 10.937463 23 6 0 1.888501 5.153231 10.435199 24 6 0 2.174761 5.253218 9.071245 25 6 0 1.270552 5.864705 8.222994 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219084 9.180640 1.990399 28 6 0 1.312081 9.638366 0.689191 29 6 0 0.412579 10.539321 0.150876 30 6 0 -0.617436 11.000296 0.958847 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028811 12.286906 4.998405 33 1 0 0.053860 12.812392 3.921324 34 1 0 1.008404 7.866711 5.325722 35 1 0 -2.084546 8.968640 4.122042 36 1 0 -2.727061 7.230033 8.978980 37 1 0 -1.115753 6.699149 10.485759 38 1 0 0.474535 5.601367 11.993167 39 1 0 3.099670 4.850690 8.684560 40 1 0 1.485471 5.937155 7.167387 41 1 0 1.940658 8.479206 2.377247 42 1 0 0.521425 10.872236 -0.870348 43 1 0 -1.345852 11.710568 0.596877 44 1 0 -0.908389 10.830186 5.203844 45 1 0 0.195537 9.918139 6.240521 46 1 0 -0.401525 6.452383 3.719470 47 1 0 -2.168095 6.508995 3.625464 48 1 0 -1.191315 7.382891 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380011 3.414400 5.618627 3.009327 0.000000 6 N 6.192342 4.683678 5.747300 3.118036 1.348478 7 N 7.487632 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519864 9 N 9.329232 12.572981 13.232543 9.015957 10.429894 10 C 7.357270 5.147806 5.797558 4.234680 2.076074 11 C 6.301037 3.302324 5.621481 4.130542 1.343359 12 C 3.965781 2.907140 5.890827 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237489 9.477732 4.997950 5.947318 18 C 2.538716 6.272166 8.767031 4.106248 5.462212 19 C 8.172785 11.462230 12.324358 7.987082 9.424566 20 C 3.975968 7.545816 9.497680 4.781325 6.237376 21 C 4.689598 8.625911 10.863462 6.114798 7.253304 22 C 6.060854 9.842613 11.677594 6.992804 8.189344 23 C 6.749917 10.109859 11.270390 6.778949 8.243025 24 C 6.283563 9.211690 9.961834 5.607203 7.366581 25 C 4.971300 7.901905 9.003828 4.474276 6.315883 26 C 5.201635 2.364701 3.614795 2.347822 2.873782 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935734 30 C 6.827428 2.344307 3.601858 4.779091 4.378073 31 C 5.525191 1.356578 4.054270 3.667802 3.344513 32 H 8.274135 6.195311 6.191493 4.912751 3.114164 33 H 6.218851 2.663355 5.854332 4.667048 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126576 10.551157 6.055240 6.847553 37 H 4.412084 8.637366 11.384234 6.627989 7.490589 38 H 6.755335 10.698778 12.728224 8.018049 9.043283 39 H 7.106302 9.653182 9.809853 5.776406 7.690989 40 H 4.913043 7.292616 7.985894 3.601567 5.789192 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895579 43 H 7.261581 2.556965 4.498578 5.743262 5.031819 44 H 3.697493 2.321897 6.404437 3.345359 2.051927 45 H 3.620775 3.891052 6.706747 2.572893 2.055823 46 H 4.226028 4.804993 5.412769 2.561888 5.209360 47 H 3.540351 4.577470 6.403788 3.900653 5.932791 48 H 4.648124 3.726062 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682910 0.000000 9 N 9.796267 12.006425 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849830 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289158 9.915031 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695414 6.888135 3.133928 10.287080 6.729205 16 C 4.965310 6.461594 1.301107 8.866070 6.183429 17 C 6.448899 8.093884 2.300771 7.744609 7.703631 18 C 5.726561 7.611443 1.376269 6.844333 7.031901 19 C 8.870108 11.088810 6.465764 1.159165 9.978329 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201156 9.237242 3.728507 4.819447 8.454416 22 C 7.945694 10.063159 4.866929 3.500990 9.153902 23 C 7.816406 10.028664 5.071023 2.586543 8.995762 24 C 6.908114 9.155857 4.228953 3.502546 8.103957 25 C 6.045027 8.246354 2.849687 4.821681 7.312671 26 C 3.639750 4.166816 4.413383 11.320060 4.272199 27 C 4.019923 4.535685 5.173059 11.537772 4.481429 28 C 4.987108 4.958795 6.515457 12.863239 5.143184 29 C 5.577324 5.074915 7.181752 13.920876 5.598571 30 C 5.306239 4.737848 6.659901 13.749199 5.426194 31 C 4.388565 4.271640 5.337406 12.510643 4.784023 32 H 2.094071 2.144407 6.871433 10.871473 1.077299 33 H 3.224688 2.146233 6.090827 12.475554 3.139757 34 H 3.477470 5.394074 1.976845 8.150307 4.720840 35 H 5.068263 5.872972 3.315121 10.915809 6.011623 36 H 7.335360 8.951987 3.340207 7.704441 8.568944 37 H 7.587709 9.486852 4.073723 5.620266 8.821166 38 H 8.809238 10.877772 5.824968 3.481229 9.984864 39 H 7.095727 9.354204 4.862769 3.484676 8.225608 40 H 5.515343 7.699829 2.492519 5.633741 6.776352 41 H 3.965580 4.901111 4.926607 10.764101 4.542946 42 H 6.489441 5.761340 8.250320 14.929339 6.365880 43 H 6.061421 5.212370 7.413745 14.637427 6.087082 44 H 3.281489 3.902383 3.765424 10.639971 4.106206 45 H 2.609654 4.194217 2.692458 8.935615 3.808060 46 H 5.622646 7.067050 2.926143 9.532360 6.707715 47 H 6.655164 7.842921 3.442547 10.482093 7.720817 48 H 5.889255 6.796278 4.133890 11.228939 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643589 4.773660 3.904013 4.684173 18 C 6.702765 4.262983 4.240911 3.657028 4.327068 19 C 10.731218 8.840062 8.887355 8.883169 9.191969 20 C 7.543066 5.242809 5.253157 4.913392 5.438835 21 C 8.522851 6.303615 6.508267 6.130714 6.727513 22 C 9.478055 7.376860 7.568553 7.321245 7.830959 23 C 9.563546 7.551229 7.590092 7.509482 7.869112 24 C 8.703820 6.694722 6.549656 6.559680 6.806535 25 C 7.658355 5.494626 5.295495 5.201496 5.506297 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769669 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384748 3.832076 4.405577 4.702848 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692168 4.707532 5.891264 34 H 4.685739 2.629675 1.919822 2.489250 3.020645 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922955 5.584504 5.823650 4.937167 5.689682 37 H 8.692442 6.476411 6.810658 6.305109 7.012925 38 H 10.300707 8.246716 8.533924 8.253622 8.808246 39 H 9.012243 7.143684 6.881396 7.027708 7.141102 40 H 7.121695 4.993674 4.564470 4.567912 4.731882 41 H 4.508344 3.890294 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043217 4.676256 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447257 2.417287 25 C 4.140115 3.760033 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725319 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910450 8.509877 12.909590 9.522334 30 C 5.827313 8.131680 7.910423 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432963 7.716138 32 H 7.052052 8.484765 7.715496 10.082923 8.017576 33 H 5.477830 7.192278 7.023139 11.447390 8.015580 34 H 2.482993 4.227698 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775386 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157503 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815105 6.929824 42 H 7.579455 9.970220 9.581977 13.932383 10.590944 43 H 6.471761 8.679159 8.599750 13.561368 9.809291 44 H 3.046477 4.663579 4.600961 9.540950 5.745951 45 H 2.627853 3.925924 3.451820 7.858091 4.312728 46 H 2.745332 4.785570 4.143135 8.473790 5.016500 47 H 2.699556 4.527748 4.395855 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684611 27 C 8.710158 9.624334 9.379914 8.153302 7.059979 28 C 10.087067 11.005989 10.743993 9.499083 8.426175 29 C 10.820698 11.836545 11.702804 10.517659 9.367349 30 C 10.277193 11.386840 11.413550 10.326484 9.094317 31 C 8.920618 10.049481 10.131261 9.093674 7.833731 32 H 8.930961 9.494531 9.221116 8.336564 7.697442 33 H 8.978469 10.029735 10.220529 9.389410 8.261661 34 H 5.155891 6.033400 5.851863 4.713776 3.531421 35 H 6.800917 8.063124 8.378449 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717536 7.434475 6.438743 42 H 11.895452 12.902691 12.743285 11.538724 10.407949 43 H 10.986012 12.145943 12.257744 11.220829 9.958782 44 H 6.703895 7.875581 8.210815 7.454206 6.206371 45 H 5.301619 6.350088 6.570068 5.804465 4.638553 46 H 6.367069 7.341711 7.213393 6.059434 4.839725 47 H 6.751952 7.895609 8.041552 7.077705 5.777256 48 H 7.782839 8.869977 8.853387 7.735732 6.466110 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741491 6.295215 6.289754 33 H 3.372155 4.275025 4.701515 4.417218 3.537033 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235226 8.259370 9.530758 9.937009 9.109771 37 H 8.321528 9.153163 10.512189 11.130701 10.464713 38 H 10.034541 10.649926 12.032404 12.830709 12.332763 39 H 8.115940 8.191267 9.489112 10.602110 10.550884 40 H 5.859799 6.114929 7.462979 8.459459 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230874 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363592 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760227 9.330528 8.029704 5.263587 5.198598 37 H 9.090249 9.370198 9.046078 5.700984 6.825396 38 H 10.980989 10.308055 10.831920 7.061985 8.935437 39 H 9.390441 8.351547 9.764941 4.975095 8.040533 40 H 7.078896 7.175820 7.736622 2.709707 5.586506 41 H 3.358034 5.072418 4.971989 3.152420 4.414309 42 H 3.376654 6.981784 5.190659 6.903739 5.944638 43 H 2.129093 6.970841 3.771626 6.532972 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253963 46 H 4.352684 7.436748 6.379486 2.562864 3.053879 47 H 4.501120 8.583174 6.690100 3.850249 2.510662 48 H 3.199862 7.605613 5.764091 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846367 10.143835 7.368286 5.441935 42 H 10.992159 12.208856 13.901593 11.584586 9.481012 43 H 9.604300 11.088609 13.058008 11.499183 9.193492 44 H 5.524520 6.708732 8.680319 7.995892 5.790321 45 H 4.823552 5.486658 7.197590 6.331378 4.286169 46 H 5.803043 6.808354 8.363359 6.282986 3.964133 47 H 5.430697 6.943142 8.821890 7.489578 5.120622 48 H 6.718800 8.075275 9.859767 7.988815 5.621838 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438429 6.187960 4.650317 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457832854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059427158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000001 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2715. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2715. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000081 0.000003363 0.000001043 2 9 0.000002038 0.000003028 0.000001384 3 9 -0.000001117 -0.000000830 -0.000000498 4 8 -0.000000574 -0.000000720 -0.000000359 5 7 0.000002985 -0.000000679 0.000000404 6 7 0.000002921 -0.000002336 0.000000025 7 7 0.000004728 -0.000001785 0.000000538 8 7 -0.000000895 0.000000647 -0.000000194 9 7 -0.000002990 -0.000005496 -0.000002308 10 6 0.000004048 -0.000002909 0.000000074 11 6 0.000004115 -0.000000489 0.000000835 12 6 0.000001960 0.000000390 0.000000564 13 6 0.000000336 0.000000687 0.000000291 14 6 -0.000000589 0.000002087 0.000000507 15 6 -0.000002340 0.000002356 0.000000151 16 6 -0.000000787 0.000002018 0.000000373 17 6 -0.000000515 0.000002252 0.000000502 18 6 -0.000001200 0.000000839 0.000000164 19 6 -0.000002870 -0.000004261 -0.000002138 20 6 -0.000001374 -0.000000526 -0.000000542 21 6 -0.000000959 -0.000000678 -0.000000093 22 6 -0.000001100 -0.000001997 -0.000000966 23 6 -0.000002248 -0.000003099 -0.000001402 24 6 -0.000002577 -0.000003164 -0.000001142 25 6 -0.000001877 -0.000001956 -0.000001031 26 6 0.000000324 0.000000897 0.000000366 27 6 -0.000000392 -0.000000107 -0.000000170 28 6 -0.000000418 0.000000200 -0.000000064 29 6 0.000000532 0.000001294 0.000000547 30 6 0.000001387 0.000002260 0.000000957 31 6 0.000001292 0.000002039 0.000000827 32 1 0.000004211 -0.000004150 -0.000000264 33 1 0.000004481 0.000000709 0.000001240 34 1 -0.000000801 -0.000000749 -0.000000394 35 1 0.000000055 0.000003161 0.000000950 36 1 -0.000000271 0.000002621 0.000000688 37 1 -0.000000443 0.000000400 0.000000000 38 1 -0.000001161 -0.000001848 -0.000000924 39 1 -0.000003237 -0.000004037 -0.000001937 40 1 -0.000002436 -0.000001779 -0.000001166 41 1 -0.000001093 -0.000001052 -0.000000551 42 1 0.000000551 0.000001453 0.000000587 43 1 0.000002028 0.000003229 0.000001423 44 1 0.000002614 0.000001492 0.000001035 45 1 0.000001889 -0.000000044 0.000000416 46 1 -0.000002993 0.000001316 -0.000000295 47 1 -0.000002962 0.000003383 0.000000323 48 1 -0.000002356 0.000002571 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000057 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= -4.59D-11 DEPred=-2.03D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00273 0.00288 0.00353 0.00647 Eigenvalues --- 0.00866 0.01163 0.01426 0.01691 0.01799 Eigenvalues --- 0.01861 0.01881 0.01943 0.02115 0.02122 Eigenvalues --- 0.02183 0.02193 0.02226 0.02235 0.02240 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02324 0.02371 0.02510 Eigenvalues --- 0.02652 0.02719 0.03784 0.03834 0.04596 Eigenvalues --- 0.04983 0.05065 0.05402 0.05443 0.05586 Eigenvalues --- 0.05712 0.05912 0.05974 0.06531 0.06831 Eigenvalues --- 0.07776 0.08002 0.08230 0.09621 0.12893 Eigenvalues --- 0.14820 0.15587 0.15895 0.15908 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16055 0.16096 0.16208 0.16661 0.17498 Eigenvalues --- 0.19160 0.19404 0.21415 0.22046 0.22297 Eigenvalues --- 0.22893 0.22907 0.23294 0.23869 0.24280 Eigenvalues --- 0.24605 0.24861 0.24985 0.24994 0.25126 Eigenvalues --- 0.25269 0.25733 0.26023 0.26091 0.27212 Eigenvalues --- 0.29564 0.30349 0.30764 0.31444 0.32636 Eigenvalues --- 0.33590 0.34289 0.34647 0.34964 0.35044 Eigenvalues --- 0.35086 0.35206 0.35349 0.35863 0.35952 Eigenvalues --- 0.35958 0.36007 0.36036 0.36065 0.36195 Eigenvalues --- 0.36474 0.36499 0.36659 0.37129 0.38653 Eigenvalues --- 0.39434 0.40721 0.41594 0.42770 0.43062 Eigenvalues --- 0.43418 0.44100 0.46130 0.46218 0.47010 Eigenvalues --- 0.47249 0.47403 0.47718 0.48279 0.48478 Eigenvalues --- 0.48911 0.49729 0.50371 0.51888 0.52705 Eigenvalues --- 0.53607 0.53878 0.55017 0.56055 0.60715 Eigenvalues --- 0.63893 0.67769 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.75260635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91578941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.429076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901348 8.099862 6.702095 2 9 0 -1.709379 11.024731 3.033169 3 9 0 2.316067 9.186786 -0.079989 4 8 0 1.179739 8.318084 4.482429 5 7 0 1.080704 11.283628 4.984209 6 7 0 2.361035 11.070257 5.349749 7 7 0 2.169839 13.016226 4.216803 8 7 0 -0.477955 7.325370 6.511303 9 7 0 3.571144 4.011279 12.033594 10 6 0 2.970054 12.136261 4.868207 11 6 0 0.988173 12.440473 4.307629 12 6 0 0.046255 10.312491 5.238149 13 6 0 0.063993 9.133627 4.235432 14 6 0 -1.255436 8.315252 4.392885 15 6 0 -1.255309 7.085036 3.484852 16 6 0 -1.424477 7.891937 5.821393 17 6 0 -2.169779 7.374170 8.069794 18 6 0 -0.875843 7.028303 7.794873 19 6 0 2.817521 4.523210 11.316906 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202955 6.285400 10.081258 22 6 0 0.691545 5.673610 10.937467 23 6 0 1.888497 5.153212 10.435192 24 6 0 2.174731 5.253150 9.071228 25 6 0 1.270526 5.864648 8.222980 26 6 0 0.188454 9.632095 2.808213 27 6 0 1.219095 9.180648 1.990406 28 6 0 1.312094 9.638372 0.689197 29 6 0 0.412587 10.539318 0.150876 30 6 0 -0.617435 11.000286 0.958841 31 6 0 -0.707424 10.540671 2.257234 32 1 0 4.028785 12.286941 4.998431 33 1 0 0.053840 12.812388 3.921308 34 1 0 1.008408 7.866720 5.325728 35 1 0 -2.084544 8.968628 4.122034 36 1 0 -2.727047 7.230062 8.978990 37 1 0 -1.115698 6.699244 10.485774 38 1 0 0.474583 5.601444 11.993179 39 1 0 3.099617 4.850578 8.684535 40 1 0 1.485423 5.937061 7.167366 41 1 0 1.940673 8.479221 2.377259 42 1 0 0.521435 10.872232 -0.870348 43 1 0 -1.345856 11.710551 0.596866 44 1 0 -0.908405 10.830185 5.203837 45 1 0 0.195521 9.918147 6.240522 46 1 0 -0.401503 6.452380 3.719478 47 1 0 -2.168073 6.508980 3.625463 48 1 0 -1.191292 7.382879 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650786 4.215839 4.781374 0.000000 5 N 5.379985 3.414403 5.618627 3.009326 0.000000 6 N 6.192315 4.683683 5.747307 3.118038 1.348478 7 N 7.487605 4.518337 5.757466 4.808678 2.185639 8 N 2.551289 5.224854 7.397064 2.801742 4.519872 9 N 9.329231 12.572990 13.232535 9.015957 10.429917 10 C 7.357243 5.147811 5.797564 4.234681 2.076074 11 C 6.301011 3.302326 5.621474 4.130538 1.343359 12 C 3.965757 2.907141 5.890827 2.415276 1.441415 13 C 3.993287 2.857719 4.868010 1.403926 2.493366 14 C 2.843918 3.065318 5.789802 2.436823 3.823411 15 C 3.753661 3.991415 5.466276 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959116 4.298881 17 C 1.712432 6.237481 9.477730 4.997944 5.947297 18 C 2.538715 6.272165 8.767029 4.106244 5.462207 19 C 8.172783 11.462238 12.324351 7.987082 9.424587 20 C 3.975968 7.545819 9.497676 4.781323 6.237380 21 C 4.689599 8.625899 10.863446 6.114780 7.253273 22 C 6.060855 9.842605 11.677578 6.992789 8.189324 23 C 6.749916 10.109866 11.270384 6.778948 8.243041 24 C 6.283561 9.211711 9.961840 5.607219 7.366633 25 C 4.971298 7.901926 9.003835 4.474295 6.315933 26 C 5.201628 2.364701 3.614795 2.347822 2.873783 27 C 6.351862 3.614410 2.343058 2.637374 3.661220 28 C 7.501669 4.067615 1.342959 4.018618 4.605164 29 C 7.736380 3.611921 2.346460 4.927956 4.935736 30 C 6.827421 2.344307 3.601858 4.779091 4.378076 31 C 5.525182 1.356578 4.054270 3.667802 3.344516 32 H 8.274107 6.195317 6.191503 4.912753 3.114164 33 H 6.218827 2.663353 5.854318 4.667042 2.126339 34 H 4.151497 4.755547 5.716146 0.971719 3.434694 35 H 2.842294 2.356680 6.088511 3.347930 4.015142 36 H 2.443601 7.126567 10.551155 6.055232 6.847528 37 H 4.412086 8.637339 11.384209 6.627958 7.490526 38 H 6.755337 10.698762 12.728202 8.018026 9.043243 39 H 7.106299 9.653214 9.809869 5.776436 7.691069 40 H 4.913039 7.292650 7.985915 3.601611 5.789279 41 H 6.503328 4.498079 2.584499 2.244265 3.924338 42 H 8.760329 4.498581 2.585749 5.967349 5.895580 43 H 7.261573 2.556965 4.498578 5.743262 5.031822 44 H 3.697466 2.321898 6.404436 3.345359 2.051927 45 H 3.620747 3.891052 6.706747 2.572893 2.055823 46 H 4.226041 4.804993 5.412773 2.561888 5.209361 47 H 3.540376 4.577469 6.403790 3.900653 5.932791 48 H 4.648138 3.726063 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682917 0.000000 9 N 9.796291 12.006454 7.607503 0.000000 10 C 1.318768 1.356102 6.142736 10.849857 0.000000 11 C 2.201876 1.317602 5.759340 11.722354 2.081982 12 C 2.438211 3.586493 3.289166 9.915049 3.465775 13 C 3.204472 4.416957 2.956871 9.967441 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695417 6.888135 3.133919 10.287061 6.729208 16 C 4.965307 6.461590 1.301107 8.866069 6.183426 17 C 6.448875 8.093863 2.300771 7.744607 7.703607 18 C 5.726553 7.611438 1.376269 6.844332 7.031894 19 C 8.870128 11.088835 6.465762 1.159165 9.978353 20 C 6.204461 8.280986 2.455567 5.378260 7.499944 21 C 7.201117 9.237207 3.728504 4.819447 8.454375 22 C 7.945665 10.063135 4.866927 3.500989 9.153872 23 C 7.816421 10.028683 5.071022 2.586543 8.995779 24 C 6.908173 9.155916 4.228954 3.502545 8.104019 25 C 6.045084 8.246410 2.849690 4.821680 7.312730 26 C 3.639756 4.166815 4.413384 11.320062 4.272203 27 C 4.019930 4.535682 5.173059 11.537770 4.481433 28 C 4.987116 4.958793 6.515456 12.863236 5.143191 29 C 5.577332 5.074916 7.181751 13.920875 5.598578 30 C 5.306247 4.737850 6.659902 13.749202 5.426202 31 C 4.388571 4.271642 5.337408 12.510648 4.784029 32 H 2.094071 2.144407 6.871439 10.871501 1.077299 33 H 3.224688 2.146233 6.090834 12.475582 3.139757 34 H 3.477475 5.394075 1.976846 8.150307 4.720843 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335330 8.951961 3.340207 7.704439 8.568914 37 H 7.587633 9.486780 4.073717 5.620266 8.821087 38 H 8.809187 10.877724 5.824965 3.481228 9.984809 39 H 7.095823 9.354299 4.862771 3.484675 8.225710 40 H 5.515446 7.699924 2.492523 5.633741 6.776455 41 H 3.965586 4.901107 4.926606 10.764095 4.542949 42 H 6.489449 5.761341 8.250320 14.929337 6.365887 43 H 6.061428 5.212374 7.413746 14.637432 6.087090 44 H 3.281488 3.902383 3.765432 10.639991 4.106206 45 H 2.609653 4.194217 2.692468 8.935637 3.808059 46 H 5.622650 7.067050 2.926130 9.532335 6.707718 47 H 6.655166 7.842921 3.442538 10.482070 7.720819 48 H 5.889259 6.796278 4.133882 11.228919 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477727 17 C 7.056485 4.643572 4.773653 3.904013 4.684181 18 C 6.702762 4.262980 4.240908 3.657027 4.327066 19 C 10.731241 8.840078 8.887358 8.883165 9.191952 20 C 7.543072 5.242814 5.253157 4.913390 5.438827 21 C 8.522823 6.303593 6.508252 6.130710 6.727514 22 C 9.478037 7.376846 7.568541 7.321241 7.830954 23 C 9.563565 7.551243 7.590094 7.509479 7.869097 24 C 8.703874 6.694762 6.549675 6.559680 6.806510 25 C 7.658406 5.494667 5.295515 5.201497 5.506273 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006159 3.633793 2.525196 3.555857 3.570383 28 C 4.588000 4.769669 3.793193 4.696825 4.574579 29 C 4.606982 5.105486 4.333715 5.071825 5.082257 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692162 4.707529 5.891259 34 H 4.685740 2.629678 1.919823 2.489250 3.020641 35 H 4.640015 2.755355 2.157845 1.089807 2.154425 36 H 7.922932 5.584485 5.823642 4.937168 5.689692 37 H 8.692379 6.476362 6.810629 6.305101 7.012934 38 H 10.300668 8.246688 8.533905 8.253616 8.808246 39 H 9.012325 7.143745 6.881426 7.027709 7.141070 40 H 7.121779 4.993744 4.564508 4.567915 4.731846 41 H 4.508337 3.890294 2.720842 3.782161 3.658526 42 H 5.430347 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043218 4.676257 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016588 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764014 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791718 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192231 5.725316 10.266964 6.739078 27 C 4.829670 7.190744 6.535533 10.546578 7.370381 28 C 6.072750 8.468959 7.879731 11.890307 8.746477 29 C 6.522131 8.910446 8.509875 12.909589 9.522332 30 C 5.827311 8.131675 7.910421 12.690191 9.049161 31 C 4.498132 6.778722 6.559767 11.432967 7.716139 32 H 7.052049 8.484739 7.715487 10.082946 8.017576 33 H 5.477827 7.192263 7.023138 11.447414 8.015587 34 H 2.482992 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206761 6.598116 2.933463 37 H 4.824346 2.720950 2.721536 4.571227 2.155254 38 H 6.851549 5.052539 4.635229 2.666325 3.396783 39 H 6.157505 5.874773 4.619335 2.667607 3.396988 40 H 3.755091 4.029909 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276023 9.815100 6.929820 42 H 7.579454 9.970216 9.581974 13.932381 10.590942 43 H 6.471760 8.679154 8.599748 13.561373 9.809292 44 H 3.046474 4.663562 4.600960 9.540968 5.745957 45 H 2.627849 3.925902 3.451815 7.858111 4.312734 46 H 2.745332 4.785577 4.143130 8.473767 5.016488 47 H 2.699558 4.527763 4.395855 9.378579 5.559720 48 H 3.427598 5.714361 5.376024 10.151385 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015657 9.055798 9.006738 7.895937 6.684627 27 C 8.710142 9.624320 9.379912 8.153314 7.059991 28 C 10.087052 11.005974 10.743990 9.499093 8.426186 29 C 10.820684 11.836532 11.702803 10.517671 9.367361 30 C 10.277180 11.386830 11.413552 10.326499 9.094333 31 C 8.920604 10.049471 10.131264 9.093691 7.833748 32 H 8.930916 9.494497 9.221133 8.336630 7.697504 33 H 8.978447 10.029722 10.220549 9.389459 8.261707 34 H 5.155874 6.033386 5.851863 4.713791 3.531440 35 H 6.800915 8.063123 8.378449 7.512704 6.140760 36 H 2.911773 4.236148 5.266600 5.286219 4.291445 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151136 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292141 9.094446 8.717530 7.434483 6.438753 42 H 11.895438 12.902679 12.743283 11.538735 10.407961 43 H 10.985999 12.145934 12.257748 11.220845 9.958798 44 H 6.703877 7.875571 8.210831 7.454244 6.206410 45 H 5.301593 6.350074 6.570085 5.804512 4.638602 46 H 6.367067 7.341703 7.213372 6.059403 4.839694 47 H 6.751961 7.895611 8.041534 7.077671 5.777222 48 H 7.782838 8.869971 8.853372 7.735709 6.466088 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156707 5.741500 6.295225 6.289764 33 H 3.372145 4.275013 4.701502 4.417205 3.537023 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947001 4.035571 36 H 7.235219 8.259366 9.530755 9.937005 9.109766 37 H 8.321501 9.153136 10.512163 11.130676 10.464687 38 H 10.034521 10.649904 12.032382 12.830689 12.332745 39 H 8.115967 8.191289 9.489133 10.602133 10.550911 40 H 5.859831 6.114957 7.463004 8.459485 8.282756 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613790 4.719064 5.486413 5.324584 47 H 3.996869 4.613472 5.525062 5.914066 5.448594 48 H 2.664277 3.040382 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917082 4.151684 0.000000 34 H 4.416985 5.363596 5.229076 0.000000 35 H 2.800939 7.010853 4.403121 3.497060 0.000000 36 H 7.760220 9.330495 8.029686 5.263580 5.198600 37 H 9.090221 9.370112 9.046025 5.700956 6.825390 38 H 10.980971 10.307993 10.831890 7.061964 8.935434 39 H 9.390469 8.351659 9.765014 4.975122 8.040538 40 H 7.078927 7.175929 7.736695 2.709752 5.586511 41 H 3.358034 5.072424 4.971978 3.152419 4.414309 42 H 3.376654 6.981796 5.190647 6.903738 5.944637 43 H 2.129093 6.970851 3.771618 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531452 2.453364 45 H 4.131517 4.674172 3.711531 2.388721 3.253963 46 H 4.352685 7.436752 6.379481 2.562858 3.053879 47 H 4.501119 8.583177 6.690095 3.850246 2.510662 48 H 3.199863 7.605618 5.764085 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269055 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300687 4.942763 4.289723 0.000000 40 H 4.764319 4.284692 4.941954 2.467360 0.000000 41 H 8.181128 8.846340 10.143813 7.368306 5.441963 42 H 10.992156 12.208830 13.901572 11.584607 9.481036 43 H 9.604294 11.088583 13.057991 11.499210 9.193520 44 H 5.524502 6.708688 8.680296 7.995948 5.790382 45 H 4.823527 5.486602 7.197559 6.331447 4.286250 46 H 5.803051 6.808361 8.363357 6.282944 3.964085 47 H 5.430715 6.943167 8.821900 7.489530 5.120567 48 H 6.718809 8.075281 9.859765 7.988784 5.621807 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375711 6.438432 6.187962 4.650317 4.327082 47 H 4.724580 6.817898 6.074930 4.769784 4.903828 48 H 3.318898 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458756838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060351110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000012 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000204 0.000003442 0.000000923 2 9 0.000002133 0.000003015 0.000001317 3 9 -0.000001036 -0.000000863 -0.000000588 4 8 -0.000000532 -0.000000724 -0.000000330 5 7 0.000003131 -0.000000804 0.000000392 6 7 0.000002901 -0.000002255 0.000000050 7 7 0.000004951 -0.000001851 0.000000566 8 7 -0.000001252 0.000000721 0.000000045 9 7 -0.000002940 -0.000005501 -0.000002253 10 6 0.000003891 -0.000002883 -0.000000006 11 6 0.000004109 -0.000000424 0.000000926 12 6 0.000001938 0.000000265 0.000000541 13 6 0.000000185 0.000000691 0.000000132 14 6 -0.000000608 0.000002152 0.000000516 15 6 -0.000002331 0.000002438 0.000000213 16 6 -0.000000333 0.000001795 0.000000547 17 6 -0.000000392 0.000002166 0.000000563 18 6 -0.000000640 0.000000709 -0.000000041 19 6 -0.000002627 -0.000004456 -0.000001919 20 6 -0.000001303 -0.000000594 -0.000000429 21 6 -0.000001060 -0.000000547 -0.000000720 22 6 -0.000001627 -0.000001788 -0.000000891 23 6 -0.000002065 -0.000003193 -0.000001347 24 6 -0.000002573 -0.000003013 -0.000001669 25 6 -0.000002401 -0.000001675 -0.000001005 26 6 0.000000427 0.000000872 0.000000333 27 6 -0.000000439 -0.000000117 -0.000000055 28 6 -0.000000395 0.000000087 0.000000141 29 6 0.000000578 0.000001345 0.000000369 30 6 0.000001269 0.000002324 0.000001039 31 6 0.000001194 0.000002036 0.000001022 32 1 0.000004181 -0.000004146 -0.000000284 33 1 0.000004387 0.000000766 0.000001239 34 1 -0.000000817 -0.000000761 -0.000000402 35 1 0.000000050 0.000003154 0.000000949 36 1 -0.000000335 0.000002644 0.000000754 37 1 -0.000000366 0.000000283 0.000000029 38 1 -0.000001174 -0.000001917 -0.000000736 39 1 -0.000003094 -0.000004059 -0.000001928 40 1 -0.000002384 -0.000001786 -0.000000988 41 1 -0.000001125 -0.000001019 -0.000000600 42 1 0.000000553 0.000001472 0.000000530 43 1 0.000002018 0.000003249 0.000001410 44 1 0.000002568 0.000001542 0.000001015 45 1 0.000001919 -0.000000033 0.000000403 46 1 -0.000003007 0.000001320 -0.000000298 47 1 -0.000002963 0.000003366 0.000000314 48 1 -0.000002360 0.000002555 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005501 RMS 0.000001876 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 0.000000059 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= -2.18D-11 DEPred=-1.43D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00216 0.00305 0.00349 0.00650 Eigenvalues --- 0.00869 0.01167 0.01430 0.01692 0.01800 Eigenvalues --- 0.01865 0.01892 0.01943 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02294 Eigenvalues --- 0.02308 0.02313 0.02324 0.02377 0.02527 Eigenvalues --- 0.02669 0.02748 0.03782 0.03833 0.04604 Eigenvalues --- 0.05013 0.05102 0.05423 0.05459 0.05588 Eigenvalues --- 0.05711 0.05863 0.06011 0.06531 0.06921 Eigenvalues --- 0.07784 0.08158 0.08217 0.09622 0.12901 Eigenvalues --- 0.15001 0.15561 0.15904 0.15911 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16020 Eigenvalues --- 0.16059 0.16088 0.16215 0.16656 0.17493 Eigenvalues --- 0.19157 0.19401 0.21465 0.22047 0.22254 Eigenvalues --- 0.22876 0.22926 0.23320 0.23863 0.24275 Eigenvalues --- 0.24589 0.24841 0.24992 0.24997 0.25109 Eigenvalues --- 0.25275 0.25756 0.26013 0.26193 0.27201 Eigenvalues --- 0.29549 0.30414 0.30757 0.31541 0.32662 Eigenvalues --- 0.33598 0.34212 0.34676 0.34964 0.35045 Eigenvalues --- 0.35082 0.35204 0.35352 0.35865 0.35951 Eigenvalues --- 0.35989 0.36011 0.36041 0.36069 0.36200 Eigenvalues --- 0.36468 0.36499 0.36639 0.37215 0.38615 Eigenvalues --- 0.39439 0.40776 0.41613 0.42879 0.43289 Eigenvalues --- 0.43368 0.44028 0.46144 0.46268 0.47092 Eigenvalues --- 0.47247 0.47411 0.47826 0.48273 0.48452 Eigenvalues --- 0.48912 0.49813 0.50350 0.51972 0.52734 Eigenvalues --- 0.53616 0.53876 0.55081 0.56021 0.60719 Eigenvalues --- 0.64044 0.67767 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.06348377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40478 0.59522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.991503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099850 6.702091 2 9 0 -1.709373 11.024740 3.033176 3 9 0 2.316055 9.186779 -0.079996 4 8 0 1.179736 8.318077 4.482424 5 7 0 1.080715 11.283621 4.984207 6 7 0 2.361047 11.070243 5.349740 7 7 0 2.169853 13.016216 4.216802 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571151 4.011301 12.033602 10 6 0 2.970068 12.136245 4.868198 11 6 0 0.988185 12.440469 4.307632 12 6 0 0.046262 10.312488 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255439 8.315255 4.392887 15 6 0 -1.255320 7.085041 3.484851 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169786 7.374158 8.069790 18 6 0 -0.875846 7.028299 7.794873 19 6 0 2.817525 4.523227 11.316912 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202973 6.285371 10.081254 22 6 0 0.691530 5.673586 10.937464 23 6 0 1.888499 5.153224 10.435196 24 6 0 2.174749 5.253191 9.071238 25 6 0 1.270541 5.864682 8.222988 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219088 9.180643 1.990402 28 6 0 1.312086 9.638369 0.689193 29 6 0 0.412582 10.539320 0.150876 30 6 0 -0.617435 11.000292 0.958845 31 6 0 -0.707423 10.540675 2.257237 32 1 0 4.028800 12.286920 4.998416 33 1 0 0.053852 12.812391 3.921318 34 1 0 1.008405 7.866714 5.325724 35 1 0 -2.084545 8.968635 4.122039 36 1 0 -2.727056 7.230046 8.978984 37 1 0 -1.115730 6.699188 10.485765 38 1 0 0.474555 5.601398 11.993172 39 1 0 3.099648 4.850645 8.684549 40 1 0 1.485451 5.937117 7.167378 41 1 0 1.940664 8.479212 2.377252 42 1 0 0.521430 10.872235 -0.870348 43 1 0 -1.345853 11.710562 0.596873 44 1 0 -0.908395 10.830185 5.203842 45 1 0 0.195530 9.918142 6.240521 46 1 0 -0.401516 6.452381 3.719473 47 1 0 -2.168086 6.508989 3.625463 48 1 0 -1.191305 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414401 5.618627 3.009326 0.000000 6 N 6.192331 4.683680 5.747303 3.118037 1.348478 7 N 7.487621 4.518334 5.757468 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572984 13.232539 9.015956 10.429902 10 C 7.357259 5.147807 5.797561 4.234681 2.076074 11 C 6.301026 3.302324 5.621479 4.130541 1.343359 12 C 3.965771 2.907141 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947309 18 C 2.538715 6.272166 8.767030 4.106247 5.462209 19 C 8.172784 11.462232 12.324354 7.987082 9.424573 20 C 3.975968 7.545817 9.497678 4.781324 6.237378 21 C 4.689599 8.625906 10.863455 6.114791 7.253291 22 C 6.060855 9.842609 11.677587 6.992798 8.189336 23 C 6.749917 10.109861 11.270387 6.778948 8.243031 24 C 6.283562 9.211698 9.961836 5.607209 7.366601 25 C 4.971300 7.901913 9.003831 4.474283 6.315903 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274123 6.195313 6.191497 4.912752 3.114164 33 H 6.218841 2.663354 5.854327 4.667045 2.126339 34 H 4.151501 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055236 6.847542 37 H 4.412085 8.637355 11.384224 6.627977 7.490563 38 H 6.755335 10.698771 12.728215 8.018039 9.043266 39 H 7.106301 9.653194 9.809859 5.776418 7.691020 40 H 4.913041 7.292629 7.985902 3.601585 5.789227 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697481 2.321897 6.404436 3.345359 2.051927 45 H 3.620763 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209360 47 H 3.540362 4.577470 6.403789 3.900653 5.932791 48 H 4.648130 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796276 12.006435 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849840 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289161 9.915037 3.465775 13 C 3.204471 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287072 6.729206 16 C 4.965309 6.461592 1.301107 8.866069 6.183428 17 C 6.448889 8.093875 2.300771 7.744608 7.703621 18 C 5.726557 7.611440 1.376269 6.844332 7.031898 19 C 8.870115 11.088819 6.465763 1.159165 9.978338 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201140 9.237227 3.728506 4.819447 8.454399 22 C 7.945682 10.063148 4.866928 3.500989 9.153889 23 C 7.816411 10.028671 5.071023 2.586543 8.995768 24 C 6.908137 9.155880 4.228953 3.502545 8.103981 25 C 6.045049 8.246376 2.849688 4.821680 7.312695 26 C 3.639753 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173059 11.537771 4.481431 28 C 4.987111 4.958794 6.515457 12.863237 5.143187 29 C 5.577327 5.074915 7.181752 13.920875 5.598574 30 C 5.306242 4.737849 6.659901 13.749199 5.426197 31 C 4.388567 4.271640 5.337407 12.510645 4.784026 32 H 2.094071 2.144407 6.871435 10.871483 1.077299 33 H 3.224688 2.146233 6.090829 12.475564 3.139757 34 H 3.477472 5.394075 1.976846 8.150306 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335347 8.951975 3.340207 7.704441 8.568931 37 H 7.587678 9.486823 4.073721 5.620266 8.821134 38 H 8.809217 10.877752 5.824967 3.481228 9.984841 39 H 7.095765 9.354242 4.862769 3.484676 8.225648 40 H 5.515384 7.699867 2.492520 5.633741 6.776393 41 H 3.965583 4.901110 4.926607 10.764098 4.542948 42 H 6.489444 5.761341 8.250320 14.929337 6.365883 43 H 6.061424 5.212371 7.413745 14.637428 6.087085 44 H 3.281489 3.902383 3.765427 10.639978 4.106206 45 H 2.609653 4.194217 2.692462 8.935623 3.808059 46 H 5.622648 7.067050 2.926137 9.532349 6.707716 47 H 6.655165 7.842921 3.442543 10.482083 7.720818 48 H 5.889256 6.796278 4.133887 11.228931 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643581 4.773657 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731226 8.840068 8.887355 8.883167 9.191961 20 C 7.543068 5.242811 5.253157 4.913391 5.438831 21 C 8.522839 6.303606 6.508261 6.130712 6.727514 22 C 9.478047 7.376854 7.568548 7.321243 7.830957 23 C 9.563553 7.551234 7.590092 7.509480 7.869105 24 C 8.703841 6.694738 6.549663 6.559680 6.806525 25 C 7.658375 5.494642 5.295503 5.201496 5.506287 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633793 2.525196 3.555856 3.570381 28 C 4.588004 4.769669 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922945 5.584495 5.823646 4.937168 5.689687 37 H 8.692416 6.476391 6.810646 6.305106 7.012929 38 H 10.300690 8.246704 8.533916 8.253619 8.808246 39 H 9.012276 7.143708 6.881408 7.027708 7.141088 40 H 7.121728 4.993702 4.564485 4.567913 4.731868 41 H 4.508341 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710125 1.397989 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890308 8.746478 29 C 6.522131 8.910448 8.509876 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052051 8.484754 7.715492 10.082932 8.017575 33 H 5.477829 7.192271 7.023138 11.447399 8.015582 34 H 2.482993 4.227696 3.217147 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721536 4.571226 2.155255 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815102 6.929822 42 H 7.579455 9.970218 9.581976 13.932382 10.590943 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046475 4.663571 4.600961 9.540956 5.745953 45 H 2.627851 3.925914 3.451817 7.858098 4.312730 46 H 2.745332 4.785573 4.143133 8.473780 5.016495 47 H 2.699557 4.527755 4.395855 9.378591 5.559724 48 H 3.427598 5.714357 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055805 9.006737 7.895927 6.684617 27 C 8.710151 9.624328 9.379913 8.153307 7.059984 28 C 10.087061 11.005983 10.743991 9.499087 8.426179 29 C 10.820692 11.836539 11.702803 10.517664 9.367354 30 C 10.277188 11.386836 11.413551 10.326490 9.094323 31 C 8.920612 10.049476 10.131262 9.093680 7.833737 32 H 8.930942 9.494517 9.221122 8.336590 7.697467 33 H 8.978460 10.029729 10.220537 9.389429 8.261679 34 H 5.155884 6.033394 5.851863 4.713782 3.531428 35 H 6.800916 8.063124 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292150 9.094455 8.717533 7.434478 6.438747 42 H 11.895446 12.902686 12.743284 11.538728 10.407954 43 H 10.986007 12.145939 12.257745 11.220835 9.958788 44 H 6.703887 7.875576 8.210821 7.454221 6.206386 45 H 5.301608 6.350082 6.570075 5.804484 4.638572 46 H 6.367068 7.341707 7.213384 6.059421 4.839712 47 H 6.751955 7.895610 8.041545 7.077691 5.777242 48 H 7.782839 8.869974 8.853381 7.735722 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741495 6.295219 6.289758 33 H 3.372152 4.275021 4.701511 4.417213 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530756 9.937007 9.109769 37 H 8.321517 9.153152 10.512179 11.130691 10.464703 38 H 10.034532 10.649917 12.032394 12.830700 12.332756 39 H 8.115951 8.191276 9.489120 10.602119 10.550894 40 H 5.859812 6.114940 7.462989 8.459469 8.282739 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330514 8.029695 5.263585 5.198599 37 H 9.090238 9.370163 9.046056 5.700973 6.825394 38 H 10.980982 10.308029 10.831907 7.061976 8.935435 39 H 9.390452 8.351592 9.764970 4.975106 8.040535 40 H 7.078908 7.175864 7.736651 2.709725 5.586508 41 H 3.358034 5.072421 4.971985 3.152420 4.414309 42 H 3.376654 6.981789 5.190655 6.903739 5.944638 43 H 2.129093 6.970845 3.771623 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352685 7.436749 6.379484 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605615 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941953 2.467359 0.000000 41 H 8.181130 8.846356 10.143826 7.368293 5.441946 42 H 10.992158 12.208846 13.901584 11.584594 9.481021 43 H 9.604298 11.088598 13.058001 11.499193 9.193503 44 H 5.524512 6.708714 8.680309 7.995914 5.790345 45 H 4.823541 5.486635 7.197577 6.331405 4.286201 46 H 5.803047 6.808357 8.363358 6.282968 3.964113 47 H 5.430705 6.943152 8.821894 7.489558 5.120599 48 H 6.718804 8.075278 9.859766 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187961 4.650317 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903829 48 H 3.318897 5.105521 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458716907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060311194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 454. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2419 2149. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000094 0.000003435 0.000000971 2 9 0.000002066 0.000003015 0.000001361 3 9 -0.000001105 -0.000000837 -0.000000515 4 8 -0.000000576 -0.000000724 -0.000000340 5 7 0.000003026 -0.000000672 0.000000416 6 7 0.000002944 -0.000002347 0.000000005 7 7 0.000004730 -0.000001798 0.000000559 8 7 -0.000001054 0.000000651 0.000000020 9 7 -0.000002980 -0.000005495 -0.000002300 10 6 0.000004005 -0.000002912 0.000000067 11 6 0.000004132 -0.000000450 0.000000824 12 6 0.000001963 0.000000362 0.000000579 13 6 0.000000314 0.000000670 0.000000246 14 6 -0.000000612 0.000002113 0.000000491 15 6 -0.000002336 0.000002366 0.000000157 16 6 -0.000000594 0.000001935 0.000000438 17 6 -0.000000369 0.000002182 0.000000544 18 6 -0.000000922 0.000000779 0.000000026 19 6 -0.000002601 -0.000004449 -0.000001876 20 6 -0.000001387 -0.000000529 -0.000000530 21 6 -0.000001010 -0.000000599 -0.000000416 22 6 -0.000001430 -0.000001861 -0.000000872 23 6 -0.000002226 -0.000003105 -0.000001437 24 6 -0.000002564 -0.000003086 -0.000001510 25 6 -0.000002148 -0.000001815 -0.000001019 26 6 0.000000352 0.000000891 0.000000341 27 6 -0.000000426 -0.000000105 -0.000000125 28 6 -0.000000373 0.000000150 -0.000000024 29 6 0.000000522 0.000001317 0.000000504 30 6 0.000001340 0.000002286 0.000000990 31 6 0.000001274 0.000002036 0.000000883 32 1 0.000004210 -0.000004156 -0.000000268 33 1 0.000004467 0.000000720 0.000001244 34 1 -0.000000806 -0.000000744 -0.000000404 35 1 0.000000054 0.000003163 0.000000945 36 1 -0.000000306 0.000002622 0.000000711 37 1 -0.000000404 0.000000352 0.000000016 38 1 -0.000001157 -0.000001887 -0.000000820 39 1 -0.000003152 -0.000004061 -0.000001924 40 1 -0.000002414 -0.000001789 -0.000001073 41 1 -0.000001101 -0.000001046 -0.000000564 42 1 0.000000556 0.000001460 0.000000564 43 1 0.000002030 0.000003236 0.000001418 44 1 0.000002600 0.000001505 0.000001034 45 1 0.000001887 -0.000000042 0.000000417 46 1 -0.000002998 0.000001317 -0.000000296 47 1 -0.000002965 0.000003380 0.000000322 48 1 -0.000002358 0.000002568 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001875 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 0.000000011 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= 1.18D-11 DEPred=-1.99D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00237 0.00292 0.00346 0.00651 Eigenvalues --- 0.00867 0.01164 0.01426 0.01692 0.01800 Eigenvalues --- 0.01862 0.01885 0.01943 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02376 0.02519 Eigenvalues --- 0.02663 0.02729 0.03783 0.03833 0.04599 Eigenvalues --- 0.04997 0.05073 0.05408 0.05451 0.05587 Eigenvalues --- 0.05712 0.05914 0.05980 0.06531 0.06858 Eigenvalues --- 0.07781 0.08031 0.08230 0.09620 0.12900 Eigenvalues --- 0.14900 0.15578 0.15903 0.15908 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16020 Eigenvalues --- 0.16059 0.16094 0.16212 0.16663 0.17514 Eigenvalues --- 0.19171 0.19395 0.21436 0.22047 0.22281 Eigenvalues --- 0.22896 0.22911 0.23305 0.23873 0.24275 Eigenvalues --- 0.24596 0.24851 0.24991 0.24996 0.25117 Eigenvalues --- 0.25281 0.25736 0.26013 0.26162 0.27233 Eigenvalues --- 0.29564 0.30391 0.30761 0.31495 0.32639 Eigenvalues --- 0.33607 0.34269 0.34666 0.34964 0.35044 Eigenvalues --- 0.35085 0.35204 0.35350 0.35864 0.35952 Eigenvalues --- 0.35972 0.36007 0.36037 0.36064 0.36196 Eigenvalues --- 0.36474 0.36501 0.36654 0.37175 0.38641 Eigenvalues --- 0.39446 0.40743 0.41624 0.42846 0.43161 Eigenvalues --- 0.43405 0.44072 0.46134 0.46246 0.47034 Eigenvalues --- 0.47245 0.47416 0.47775 0.48280 0.48436 Eigenvalues --- 0.48903 0.49754 0.50380 0.51950 0.52746 Eigenvalues --- 0.53615 0.53875 0.55047 0.56036 0.60720 Eigenvalues --- 0.63942 0.67778 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.14083902D-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= 1.94834482D-03 Skip linear search -- no minimum in search direction. 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 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.044170D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099851 6.702091 2 9 0 -1.709373 11.024739 3.033176 3 9 0 2.316056 9.186781 -0.079996 4 8 0 1.179737 8.318076 4.482423 5 7 0 1.080714 11.283621 4.984207 6 7 0 2.361047 11.070244 5.349737 7 7 0 2.169848 13.016219 4.216803 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571149 4.011299 12.033603 10 6 0 2.970066 12.136248 4.868196 11 6 0 0.988181 12.440471 4.307635 12 6 0 0.046263 10.312487 5.238149 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255438 8.315254 4.392886 15 6 0 -1.255318 7.085040 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169785 7.374158 8.069790 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817524 4.523226 11.316913 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202970 6.285378 10.081255 22 6 0 0.691532 5.673593 10.937466 23 6 0 1.888498 5.153223 10.435196 24 6 0 2.174745 5.253183 9.071237 25 6 0 1.270538 5.864675 8.222987 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219090 9.180644 1.990402 28 6 0 1.312087 9.638371 0.689193 29 6 0 0.412583 10.539322 0.150877 30 6 0 -0.617435 11.000293 0.958846 31 6 0 -0.707422 10.540675 2.257237 32 1 0 4.028798 12.286924 4.998412 33 1 0 0.053847 12.812392 3.921323 34 1 0 1.008406 7.866713 5.325724 35 1 0 -2.084544 8.968633 4.122038 36 1 0 -2.727054 7.230048 8.978984 37 1 0 -1.115725 6.699200 10.485766 38 1 0 0.474559 5.601410 11.993174 39 1 0 3.099642 4.850632 8.684548 40 1 0 1.485446 5.937104 7.167376 41 1 0 1.940665 8.479213 2.377251 42 1 0 0.521430 10.872237 -0.870347 43 1 0 -1.345853 11.710562 0.596874 44 1 0 -0.908396 10.830183 5.203843 45 1 0 0.195532 9.918140 6.240521 46 1 0 -0.401514 6.452380 3.719473 47 1 0 -2.168084 6.508987 3.625462 48 1 0 -1.191303 7.382885 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414399 5.618626 3.009327 0.000000 6 N 6.192330 4.683678 5.747300 3.118037 1.348478 7 N 7.487618 4.518331 5.757469 4.808682 2.185639 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329231 12.572984 13.232541 9.015957 10.429904 10 C 7.357257 5.147805 5.797559 4.234682 2.076074 11 C 6.301022 3.302322 5.621481 4.130543 1.343359 12 C 3.965769 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753653 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237483 9.477731 4.997948 5.947307 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324356 7.987083 9.424575 20 C 3.975968 7.545816 9.497679 4.781324 6.237378 21 C 4.689599 8.625903 10.863455 6.114790 7.253287 22 C 6.060855 9.842607 11.677587 6.992797 8.189332 23 C 6.749917 10.109861 11.270389 6.778949 8.243032 24 C 6.283562 9.211700 9.961839 5.607212 7.366607 25 C 4.971299 7.901915 9.003834 4.474286 6.315909 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605163 29 C 7.736381 3.611922 2.346460 4.927956 4.935734 30 C 6.827423 2.344307 3.601858 4.779091 4.378073 31 C 5.525186 1.356578 4.054270 3.667802 3.344512 32 H 8.274122 6.195310 6.191494 4.912753 3.114164 33 H 6.218835 2.663353 5.854332 4.667048 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434694 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847540 37 H 4.412085 8.637349 11.384222 6.627973 7.490555 38 H 6.755335 10.698767 12.728214 8.018037 9.043260 39 H 7.106300 9.653198 9.809864 5.776422 7.691030 40 H 4.913041 7.292633 7.985908 3.601591 5.789238 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895578 43 H 7.261576 2.556965 4.498578 5.743262 5.031819 44 H 3.697477 2.321898 6.404437 3.345359 2.051927 45 H 3.620763 3.891052 6.706746 2.572892 2.055823 46 H 4.226034 4.804993 5.412772 2.561888 5.209361 47 H 3.540364 4.577470 6.403789 3.900653 5.932791 48 H 4.648131 3.726064 4.680296 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682914 0.000000 9 N 9.796281 12.006439 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849845 0.000000 11 C 2.201876 1.317602 5.759336 11.722339 2.081982 12 C 2.438211 3.586493 3.289161 9.915037 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888136 3.133924 10.287071 6.729206 16 C 4.965310 6.461592 1.301107 8.866069 6.183428 17 C 6.448889 8.093873 2.300771 7.744608 7.703620 18 C 5.726559 7.611440 1.376269 6.844332 7.031899 19 C 8.870119 11.088823 6.465763 1.159165 9.978343 20 C 6.204462 8.280984 2.455567 5.378260 7.499945 21 C 7.201138 9.237223 3.728505 4.819447 8.454396 22 C 7.945681 10.063145 4.866928 3.500989 9.153888 23 C 7.816415 10.028673 5.071022 2.586543 8.995772 24 C 6.908146 9.155888 4.228953 3.502546 8.103991 25 C 6.045058 8.246384 2.849688 4.821680 7.312704 26 C 3.639750 4.166816 4.413383 11.320061 4.272199 27 C 4.019923 4.535685 5.173060 11.537772 4.481429 28 C 4.987108 4.958795 6.515457 12.863239 5.143185 29 C 5.577323 5.074915 7.181752 13.920876 5.598571 30 C 5.306239 4.737847 6.659901 13.749200 5.426193 31 C 4.388564 4.271639 5.337407 12.510645 4.784023 32 H 2.094071 2.144407 6.871438 10.871491 1.077299 33 H 3.224688 2.146233 6.090829 12.475565 3.139757 34 H 3.477473 5.394077 1.976846 8.150307 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335347 8.951972 3.340207 7.704440 8.568930 37 H 7.587672 9.486813 4.073720 5.620266 8.821126 38 H 8.809213 10.877745 5.824966 3.481228 9.984837 39 H 7.095778 9.354255 4.862770 3.484676 8.225663 40 H 5.515398 7.699880 2.492521 5.633741 6.776408 41 H 3.965581 4.901112 4.926608 10.764100 4.542948 42 H 6.489440 5.761340 8.250321 14.929339 6.365879 43 H 6.061420 5.212368 7.413745 14.637429 6.087081 44 H 3.281489 3.902382 3.765426 10.639977 4.106206 45 H 2.609654 4.194217 2.692462 8.935622 3.808059 46 H 5.622648 7.067052 2.926137 9.532349 6.707717 47 H 6.655164 7.842921 3.442543 10.482083 7.720818 48 H 5.889255 6.796279 4.133886 11.228930 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643579 4.773656 3.904013 4.684177 18 C 6.702762 4.262980 4.240909 3.657028 4.327067 19 C 10.731228 8.840068 8.887356 8.883167 9.191961 20 C 7.543067 5.242810 5.253157 4.913391 5.438831 21 C 8.522834 6.303601 6.508258 6.130711 6.727515 22 C 9.478043 7.376850 7.568546 7.321243 7.830957 23 C 9.563554 7.551234 7.590092 7.509480 7.869105 24 C 8.703847 6.694741 6.549666 6.559680 6.806523 25 C 7.658381 5.494646 5.295506 5.201496 5.506286 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006165 3.633793 2.525196 3.555857 3.570382 28 C 4.588006 4.769669 3.793192 4.696824 4.574578 29 C 4.606986 5.105486 4.333715 5.071825 5.082257 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685741 2.629676 1.919822 2.489250 3.020642 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922941 5.584493 5.823646 4.937168 5.689688 37 H 8.692406 6.476383 6.810642 6.305104 7.012930 38 H 10.300683 8.246698 8.533913 8.253618 8.808247 39 H 9.012286 7.143714 6.881412 7.027709 7.141087 40 H 7.121739 4.993709 4.564490 4.567914 4.731865 41 H 4.508344 3.890294 2.720842 3.782161 3.658525 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665137 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484754 7.715494 10.082939 8.017579 33 H 5.477827 7.192266 7.023136 11.447399 8.015580 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850897 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679155 8.599748 13.561370 9.809291 44 H 3.046474 4.663567 4.600958 9.540955 5.745950 45 H 2.627852 3.925913 3.451816 7.858098 4.312729 46 H 2.745332 4.785574 4.143133 8.473780 5.016495 47 H 2.699557 4.527756 4.395855 9.378590 5.559725 48 H 3.427598 5.714357 5.376026 10.151395 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895930 6.684620 27 C 8.710150 9.624327 9.379914 8.153310 7.059987 28 C 10.087059 11.005982 10.743992 9.499090 8.426182 29 C 10.820691 11.836538 11.702804 10.517667 9.367357 30 C 10.277186 11.386834 11.413551 10.326492 9.094325 31 C 8.920610 10.049474 10.131262 9.093683 7.833739 32 H 8.930940 9.494517 9.221128 8.336602 7.697477 33 H 8.978453 10.029723 10.220536 9.389434 8.261684 34 H 5.155883 6.033393 5.851863 4.713784 3.531431 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292150 9.094455 8.717535 7.434481 6.438750 42 H 11.895445 12.902685 12.743285 11.538731 10.407956 43 H 10.986004 12.145937 12.257745 11.220837 9.958790 44 H 6.703881 7.875571 8.210819 7.454222 6.206388 45 H 5.301603 6.350078 6.570074 5.804487 4.638576 46 H 6.367070 7.341708 7.213384 6.059420 4.839710 47 H 6.751957 7.895612 8.041544 7.077689 5.777239 48 H 7.782839 8.869974 8.853380 7.735721 6.466100 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156701 5.741491 6.295214 6.289753 33 H 3.372154 4.275025 4.701515 4.417217 3.537032 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321513 9.153149 10.512175 11.130687 10.464698 38 H 10.034530 10.649915 12.032393 12.830698 12.332752 39 H 8.115955 8.191280 9.489125 10.602123 10.550899 40 H 5.859817 6.114945 7.462994 8.459474 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486413 5.324584 47 H 3.996870 4.613472 5.525062 5.914067 5.448595 48 H 2.664277 3.040382 3.797227 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363596 5.229078 0.000000 35 H 2.800940 7.010851 4.403122 3.497060 0.000000 36 H 7.760223 9.330514 8.029689 5.263585 5.198599 37 H 9.090233 9.370156 9.046044 5.700970 6.825392 38 H 10.980978 10.308026 10.831899 7.061974 8.935434 39 H 9.390455 8.351609 9.764978 4.975109 8.040536 40 H 7.078912 7.175880 7.736660 2.709731 5.586509 41 H 3.358034 5.072420 4.971989 3.152420 4.414309 42 H 3.376654 6.981783 5.190659 6.903739 5.944637 43 H 2.129093 6.970840 3.771624 6.532973 4.526656 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352685 7.436750 6.379486 2.562861 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764091 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846354 10.143825 7.368298 5.441952 42 H 10.992157 12.208842 13.901582 11.584598 9.481026 43 H 9.604296 11.088593 13.057997 11.499197 9.193507 44 H 5.524508 6.708705 8.680302 7.995918 5.790350 45 H 4.823539 5.486627 7.197571 6.331411 4.286208 46 H 5.803048 6.808358 8.363359 6.282966 3.964110 47 H 5.430707 6.943156 8.821896 7.489555 5.120594 48 H 6.718805 8.075278 9.859767 7.988800 5.621823 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650316 4.327082 47 H 4.724579 6.817898 6.074932 4.769783 4.903829 48 H 3.318897 5.105522 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458921064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060515345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2020 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2325 80. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000017 0.000003369 0.000001019 2 9 0.000002055 0.000003017 0.000001376 3 9 -0.000001109 -0.000000842 -0.000000507 4 8 -0.000000546 -0.000000727 -0.000000368 5 7 0.000002952 -0.000000610 0.000000360 6 7 0.000002977 -0.000002361 0.000000067 7 7 0.000004662 -0.000001822 0.000000516 8 7 -0.000000907 0.000000653 -0.000000116 9 7 -0.000002955 -0.000005501 -0.000002276 10 6 0.000004035 -0.000002902 0.000000073 11 6 0.000004176 -0.000000455 0.000000838 12 6 0.000001977 0.000000366 0.000000570 13 6 0.000000297 0.000000651 0.000000270 14 6 -0.000000596 0.000002114 0.000000488 15 6 -0.000002353 0.000002363 0.000000156 16 6 -0.000000753 0.000002022 0.000000368 17 6 -0.000000472 0.000002228 0.000000513 18 6 -0.000001104 0.000000803 0.000000162 19 6 -0.000002890 -0.000004260 -0.000002159 20 6 -0.000001398 -0.000000523 -0.000000559 21 6 -0.000000992 -0.000000677 -0.000000199 22 6 -0.000001181 -0.000002013 -0.000000950 23 6 -0.000002182 -0.000003133 -0.000001386 24 6 -0.000002552 -0.000003109 -0.000001189 25 6 -0.000001948 -0.000001887 -0.000001011 26 6 0.000000341 0.000000891 0.000000365 27 6 -0.000000398 -0.000000123 -0.000000145 28 6 -0.000000396 0.000000182 -0.000000056 29 6 0.000000513 0.000001306 0.000000537 30 6 0.000001360 0.000002274 0.000000987 31 6 0.000001265 0.000002070 0.000000824 32 1 0.000004212 -0.000004159 -0.000000264 33 1 0.000004496 0.000000716 0.000001253 34 1 -0.000000809 -0.000000751 -0.000000392 35 1 0.000000056 0.000003156 0.000000949 36 1 -0.000000284 0.000002616 0.000000689 37 1 -0.000000445 0.000000346 -0.000000001 38 1 -0.000001184 -0.000001890 -0.000000899 39 1 -0.000003203 -0.000004002 -0.000001930 40 1 -0.000002412 -0.000001749 -0.000001139 41 1 -0.000001097 -0.000001056 -0.000000553 42 1 0.000000556 0.000001454 0.000000574 43 1 0.000002039 0.000003229 0.000001425 44 1 0.000002589 0.000001512 0.000001037 45 1 0.000001886 -0.000000054 0.000000434 46 1 -0.000002982 0.000001309 -0.000000292 47 1 -0.000002960 0.000003389 0.000000325 48 1 -0.000002355 0.000002572 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005501 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000056 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00214 0.00323 0.00363 0.00655 Eigenvalues --- 0.00872 0.01166 0.01428 0.01692 0.01800 Eigenvalues --- 0.01865 0.01888 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02226 0.02237 0.02244 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02324 0.02378 0.02524 Eigenvalues --- 0.02657 0.02754 0.03781 0.03835 0.04605 Eigenvalues --- 0.05003 0.05101 0.05436 0.05461 0.05586 Eigenvalues --- 0.05711 0.05890 0.06020 0.06533 0.06877 Eigenvalues --- 0.07798 0.08134 0.08223 0.09625 0.12898 Eigenvalues --- 0.14970 0.15567 0.15904 0.15908 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16023 Eigenvalues --- 0.16064 0.16111 0.16213 0.16656 0.17501 Eigenvalues --- 0.19157 0.19406 0.21550 0.22048 0.22264 Eigenvalues --- 0.22871 0.22920 0.23317 0.23880 0.24303 Eigenvalues --- 0.24632 0.24875 0.24994 0.25012 0.25173 Eigenvalues --- 0.25297 0.25760 0.26028 0.26299 0.27231 Eigenvalues --- 0.29546 0.30400 0.30763 0.31536 0.32646 Eigenvalues --- 0.33595 0.34229 0.34667 0.34964 0.35047 Eigenvalues --- 0.35090 0.35209 0.35351 0.35865 0.35950 Eigenvalues --- 0.35960 0.36006 0.36035 0.36068 0.36199 Eigenvalues --- 0.36480 0.36509 0.36644 0.37171 0.38635 Eigenvalues --- 0.39430 0.40802 0.41608 0.42812 0.43126 Eigenvalues --- 0.43474 0.44233 0.46143 0.46291 0.47016 Eigenvalues --- 0.47214 0.47381 0.47728 0.48285 0.48492 Eigenvalues --- 0.48891 0.49779 0.50432 0.52012 0.52857 Eigenvalues --- 0.53607 0.53876 0.55037 0.56012 0.60690 Eigenvalues --- 0.63955 0.67758 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.06271986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52430971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 0.00000 -0.00001 -0.00001 2.14914 A41 2.14847 -0.00000 0.00000 0.00001 0.00001 2.14848 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24734 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00002 -0.00002 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95283 0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00001 -0.00001 0.00637 D9 3.07648 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00001 0.00001 -0.00827 D11 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 0.00000 0.00000 -3.07246 D13 0.08080 0.00000 0.00000 -0.00000 -0.00000 0.08080 D14 -1.36252 -0.00000 0.00000 0.00001 0.00001 -1.36251 D15 2.78243 0.00000 0.00000 0.00001 0.00001 2.78245 D16 0.73453 -0.00000 0.00000 0.00001 0.00001 0.73455 D17 1.69333 -0.00000 0.00000 0.00001 0.00001 1.69334 D18 -0.44490 -0.00000 0.00000 0.00002 0.00002 -0.44489 D19 -2.49280 -0.00000 0.00000 0.00002 0.00002 -2.49279 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00266 D21 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D24 0.00609 -0.00000 0.00000 -0.00000 -0.00000 0.00609 D25 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D26 -0.00589 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D27 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 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D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.373185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901378 8.099800 6.702076 2 9 0 -1.709355 11.024766 3.033196 3 9 0 2.316019 9.186758 -0.080017 4 8 0 1.179725 8.318051 4.482407 5 7 0 1.080750 11.283599 4.984202 6 7 0 2.361085 11.070197 5.349708 7 7 0 2.169899 13.016187 4.216797 8 7 0 -0.477957 7.325389 6.511311 9 7 0 3.571169 4.011371 12.033630 10 6 0 2.970114 12.136195 4.868166 11 6 0 0.988223 12.440459 4.307646 12 6 0 0.046287 10.312477 5.238151 13 6 0 0.063992 9.133618 4.235428 14 6 0 -1.255450 8.315266 4.392891 15 6 0 -1.255359 7.085060 3.484844 16 6 0 -1.424486 7.891938 5.821395 17 6 0 -2.169809 7.374110 8.069775 18 6 0 -0.875857 7.028287 7.794871 19 6 0 2.817539 4.523282 11.316935 20 6 0 0.070057 6.386978 8.713329 21 6 0 -0.203025 6.285287 10.081242 22 6 0 0.691484 5.673518 10.937458 23 6 0 1.888507 5.153260 10.435212 24 6 0 2.174804 5.253313 9.071271 25 6 0 1.270590 5.864786 8.223015 26 6 0 0.188447 9.632092 2.808211 27 6 0 1.219069 9.180629 1.990390 28 6 0 1.312063 9.638359 0.689182 29 6 0 0.412568 10.539326 0.150877 30 6 0 -0.617435 11.000310 0.958856 31 6 0 -0.707418 10.540690 2.257247 32 1 0 4.028851 12.286851 4.998363 33 1 0 0.053888 12.812398 3.921355 34 1 0 1.008400 7.866700 5.325715 35 1 0 -2.084549 8.968660 4.122057 36 1 0 -2.727086 7.229980 8.978961 37 1 0 -1.115828 6.699018 10.485738 38 1 0 0.474470 5.601263 11.993152 39 1 0 3.099745 4.850847 8.684599 40 1 0 1.485539 5.937286 7.167417 41 1 0 1.940637 8.479184 2.377229 42 1 0 0.521411 10.872244 -0.870347 43 1 0 -1.345845 11.710593 0.596894 44 1 0 -0.908364 10.830188 5.203853 45 1 0 0.195559 9.918127 6.240521 46 1 0 -0.401559 6.452388 3.719448 47 1 0 -2.168130 6.509017 3.625465 48 1 0 -1.191358 7.382914 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841180 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650803 4.215839 4.781373 0.000000 5 N 5.380057 3.414395 5.618625 3.009330 0.000000 6 N 6.192389 4.683670 5.747285 3.118033 1.348478 7 N 7.487678 4.518326 5.757473 4.808687 2.185639 8 N 2.551289 5.224846 7.397067 2.801739 4.519851 9 N 9.329233 12.572965 13.232554 9.015957 10.429858 10 C 7.357318 5.147796 5.797546 4.234681 2.076073 11 C 6.301080 3.302322 5.621495 4.130552 1.343359 12 C 3.965822 2.907139 5.890827 2.415278 1.441416 13 C 3.993313 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065320 5.789801 2.436821 3.823411 15 C 3.753619 3.991414 5.466270 2.906034 5.033210 16 C 1.732055 4.203548 7.105955 2.959117 4.298890 17 C 1.712432 6.237502 9.477735 4.997961 5.947352 18 C 2.538716 6.272169 8.767036 4.106254 5.462220 19 C 8.172785 11.462216 12.324368 7.987082 9.424534 20 C 3.975969 7.545813 9.497687 4.781329 6.237370 21 C 4.689598 8.625928 10.863485 6.114825 7.253345 22 C 6.060854 9.842623 11.677616 6.992826 8.189370 23 C 6.749919 10.109848 11.270400 6.778950 8.242999 24 C 6.283566 9.211662 9.961828 5.607181 7.366508 25 C 4.971303 7.901878 9.003819 4.474250 6.315811 26 C 5.201646 2.364701 3.614795 2.347822 2.873780 27 C 6.351871 3.614409 2.343058 2.637373 3.661219 28 C 7.501676 4.067615 1.342959 4.018616 4.605161 29 C 7.736391 3.611921 2.346460 4.927956 4.935731 30 C 6.827439 2.344307 3.601858 4.779090 4.378069 31 C 5.525206 1.356578 4.054270 3.667801 3.344509 32 H 8.274184 6.195300 6.191472 4.912749 3.114164 33 H 6.218889 2.663358 5.854356 4.667059 2.126338 34 H 4.151514 4.755545 5.716149 0.971719 3.434685 35 H 2.842293 2.356684 6.088513 3.347929 4.015140 36 H 2.443598 7.126591 10.551160 6.055252 6.847594 37 H 4.412083 8.637404 11.384270 6.628033 7.490677 38 H 6.755333 10.698798 12.728256 8.018081 9.043335 39 H 7.106305 9.653137 9.809834 5.776365 7.690876 40 H 4.913049 7.292570 7.985867 3.601506 5.789071 41 H 6.503333 4.498079 2.584498 2.244265 3.924341 42 H 8.760338 4.498581 2.585749 5.967348 5.895575 43 H 7.261595 2.556965 4.498578 5.743262 5.031815 44 H 3.697539 2.321895 6.404436 3.345360 2.051926 45 H 3.620824 3.891051 6.706747 2.572895 2.055824 46 H 4.226007 4.804988 5.412757 2.561887 5.209361 47 H 3.540307 4.577472 6.403787 3.900652 5.932792 48 H 4.648098 3.726055 4.680298 3.266286 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840772 6.682898 0.000000 9 N 9.796231 12.006380 7.607506 0.000000 10 C 1.318768 1.356102 6.142717 10.849788 0.000000 11 C 2.201876 1.317602 5.759320 11.722285 2.081982 12 C 2.438211 3.586494 3.289144 9.915003 3.465775 13 C 3.204465 4.416960 2.956864 9.967430 4.226271 14 C 4.645908 5.819165 2.464154 10.010028 5.716709 15 C 5.695411 6.888136 3.133946 10.287113 6.729202 16 C 4.965316 6.461599 1.301107 8.866072 6.183435 17 C 6.448940 8.093920 2.300771 7.744610 7.703672 18 C 5.726574 7.611451 1.376270 6.844334 7.031913 19 C 8.870076 11.088771 6.465765 1.159165 9.978294 20 C 6.204458 8.280975 2.455569 5.378261 7.499940 21 C 7.201211 9.237289 3.728512 4.819446 8.454472 22 C 7.945732 10.063189 4.866933 3.500988 9.153941 23 C 7.816382 10.028634 5.071025 2.586542 8.995735 24 C 6.908030 9.155772 4.228952 3.502545 8.103868 25 C 6.044946 8.246276 2.849685 4.821681 7.312588 26 C 3.639740 4.166817 4.413381 11.320056 4.272190 27 C 4.019911 4.535689 5.173060 11.537776 4.481419 28 C 4.987094 4.958797 6.515458 12.863244 5.143172 29 C 5.577310 5.074915 7.181752 13.920876 5.598557 30 C 5.306227 4.737844 6.659899 13.749192 5.426181 31 C 4.388553 4.271636 5.337403 12.510634 4.784012 32 H 2.094071 2.144407 6.871422 10.871432 1.077299 33 H 3.224688 2.146234 6.090813 12.475510 3.139757 34 H 3.477460 5.394070 1.976844 8.150305 4.720832 35 H 5.068258 5.872970 3.315119 10.915808 6.011619 36 H 7.335410 8.952031 3.340207 7.704445 8.568995 37 H 7.587815 9.486951 4.073731 5.620263 8.821277 38 H 8.809308 10.877834 5.824973 3.481227 9.984939 39 H 7.095592 9.354071 4.862765 3.484677 8.225463 40 H 5.515199 7.699698 2.492513 5.633740 6.776207 41 H 3.965571 4.901119 4.926609 10.764110 4.542941 42 H 6.489427 5.761340 8.250321 14.929341 6.365865 43 H 6.061409 5.212364 7.413743 14.637417 6.087069 44 H 3.281490 3.902381 3.765410 10.639941 4.106206 45 H 2.609658 4.194217 2.692442 8.935582 3.808062 46 H 5.622643 7.067051 2.926170 9.532406 6.707711 47 H 6.655161 7.842923 3.442565 10.482129 7.720815 48 H 5.889251 6.796280 4.133907 11.228977 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547733 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366716 2.891774 2.504521 1.499468 2.477727 17 C 7.056534 4.643617 4.773672 3.904012 4.684161 18 C 6.702770 4.262988 4.240915 3.657031 4.327075 19 C 10.731180 8.840036 8.887348 8.883173 9.192000 20 C 7.543057 5.242802 5.253158 4.913395 5.438852 21 C 8.522888 6.303646 6.508289 6.130722 6.727519 22 C 9.478076 7.376877 7.568569 7.321252 7.830971 23 C 9.563516 7.551208 7.590087 7.509487 7.869140 24 C 8.703744 6.694665 6.549632 6.559683 6.806577 25 C 7.658283 5.494569 5.295468 5.201497 5.506337 26 C 3.282510 2.527398 1.516877 2.515965 3.004960 27 C 4.006178 3.633793 2.525196 3.555856 3.570378 28 C 4.588019 4.769669 3.793192 4.696824 4.574573 29 C 4.606997 5.105486 4.333715 5.071825 5.082251 30 C 3.983285 4.384747 3.832076 4.405578 4.702845 31 C 3.269321 3.083170 2.547180 3.132702 3.707912 32 H 3.121875 4.451569 5.122993 6.638066 7.567844 33 H 1.077284 2.825528 3.692176 4.707537 5.891270 34 H 4.685738 2.629668 1.919821 2.489254 3.020658 35 H 4.640017 2.755353 2.157844 1.089807 2.154425 36 H 7.922991 5.584537 5.823664 4.937165 5.689667 37 H 8.692525 6.476478 6.810699 6.305120 7.012918 38 H 10.300755 8.246752 8.533950 8.253630 8.808250 39 H 9.012127 7.143599 6.881354 7.027707 7.141155 40 H 7.121577 4.993577 4.564416 4.567910 4.731940 41 H 4.508359 3.890296 2.720843 3.782160 3.658523 42 H 5.430361 6.152465 5.413039 6.115312 6.038821 43 H 4.444127 5.043216 4.676256 5.093723 5.453806 44 H 2.644466 1.086535 2.182126 2.665138 4.135382 45 H 3.275130 1.087446 2.157118 2.843998 4.210129 46 H 6.175311 4.172208 2.769832 2.157075 1.088250 47 H 6.753513 4.687293 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804466 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222947 1.367288 0.000000 19 C 7.716448 6.598856 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713765 3.016582 2.496446 3.708829 1.398606 22 C 5.964294 4.393473 3.764015 2.446867 2.417011 23 C 6.305837 5.195901 4.257797 1.427378 2.791720 24 C 5.520772 4.937250 3.753167 2.447255 2.417288 25 C 4.140115 3.760038 2.478765 3.710125 1.397989 26 C 3.835227 6.192246 5.725323 10.266959 6.739081 27 C 4.829670 7.190754 6.535541 10.546584 7.370389 28 C 6.072750 8.468967 7.879738 11.890315 8.746484 29 C 6.522133 8.910456 8.509881 12.909591 9.522337 30 C 5.827314 8.131689 7.910426 12.690183 9.049162 31 C 4.498136 6.778739 6.559773 11.432955 7.716138 32 H 7.052058 8.484809 7.715511 10.082888 8.017576 33 H 5.477834 7.192301 7.023139 11.447350 8.015566 34 H 2.482996 4.227709 3.217156 7.095502 3.813922 35 H 2.117254 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206763 6.598122 2.933466 37 H 4.824357 2.720937 2.721538 4.571225 2.155255 38 H 6.851555 5.052532 4.635229 2.666325 3.396783 39 H 6.157502 5.874781 4.619336 2.667608 3.396988 40 H 3.755087 4.029923 2.675849 4.581717 2.143748 41 H 4.850896 7.107886 6.276032 9.815114 6.929831 42 H 7.579456 9.970225 9.581981 13.932385 10.590948 43 H 6.471764 8.679168 8.599753 13.561360 9.809291 44 H 3.046482 4.663607 4.600965 9.540922 5.745942 45 H 2.627861 3.925959 3.451827 7.858061 4.312719 46 H 2.745336 4.785565 4.143150 8.473834 5.016528 47 H 2.699553 4.527724 4.395857 9.378632 5.559742 48 H 3.427597 5.714341 5.376033 10.151438 6.476096 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420633 1.397251 0.000000 25 C 2.408604 2.782112 2.404560 1.382405 0.000000 26 C 8.015693 9.055827 9.006736 7.895901 6.684589 27 C 8.710181 9.624354 9.379919 8.153289 7.059963 28 C 10.087089 11.006009 10.743998 9.499072 8.426162 29 C 10.820719 11.836562 11.702806 10.517645 9.367333 30 C 10.277212 11.386855 11.413547 10.326464 9.094297 31 C 8.920637 10.049494 10.131255 9.093651 7.833707 32 H 8.931025 9.494579 9.221091 8.336470 7.697356 33 H 8.978496 10.029747 10.220497 9.389339 8.261594 34 H 5.155915 6.033419 5.851864 4.713755 3.531395 35 H 6.800920 8.063126 8.378448 7.512697 6.140753 36 H 2.911761 4.236142 5.266606 5.286233 4.291460 37 H 1.080740 2.126517 3.379046 3.862517 3.392765 38 H 2.140628 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398806 2.150162 1.080282 2.141714 40 H 3.385665 3.861774 3.384607 2.137186 1.079696 41 H 8.292182 9.094485 8.717544 7.434466 6.438730 42 H 11.895473 12.902710 12.743288 11.538711 10.407935 43 H 10.986029 12.145956 12.257739 11.220807 9.958760 44 H 6.703920 7.875593 8.210793 7.454152 6.206318 45 H 5.301654 6.350107 6.570043 5.804399 4.638485 46 H 6.367084 7.341733 7.213434 6.059492 4.839780 47 H 6.751943 7.895612 8.041582 7.077759 5.777308 48 H 7.782848 8.869992 8.853418 7.735776 6.466150 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156685 5.741471 6.295194 6.289736 33 H 3.372171 4.275046 4.701538 4.417240 3.537051 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707922 3.937363 4.875458 4.947005 4.035574 36 H 7.235236 8.259377 9.530763 9.937016 9.109781 37 H 8.321567 9.153201 10.512225 11.130738 10.464750 38 H 10.034567 10.649955 12.032433 12.830736 12.332788 39 H 8.115903 8.191238 9.489086 10.602081 10.550849 40 H 5.859754 6.114891 7.462946 8.459426 8.282689 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395894 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433406 5.669410 6.125092 5.452344 46 H 3.359908 3.613776 4.719049 5.486398 5.324572 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040384 3.797226 4.216021 3.950726 31 32 33 34 35 31 C 0.000000 32 H 5.744131 0.000000 33 H 2.917104 4.151684 0.000000 34 H 4.416984 5.363583 5.229077 0.000000 35 H 2.800943 7.010846 4.403125 3.497062 0.000000 36 H 7.760238 9.330584 8.029731 5.263599 5.198595 37 H 9.090286 9.370319 9.046147 5.701023 6.825404 38 H 10.981013 10.308142 10.831956 7.062012 8.935440 39 H 9.390402 8.351391 9.764836 4.975057 8.040527 40 H 7.078853 7.175668 7.736517 2.709644 5.586499 41 H 3.358035 5.072407 4.972010 3.152423 4.414310 42 H 3.376654 6.981762 5.190682 6.903740 5.944640 43 H 2.129093 6.970823 3.771640 6.532972 4.526660 44 H 2.967605 5.151717 2.549487 3.531444 2.453361 45 H 4.131515 4.674178 3.711523 2.388709 3.253962 46 H 4.352676 7.436741 6.379492 2.562881 3.053879 47 H 4.501121 8.583169 6.690106 3.850259 2.510664 48 H 3.199857 7.605607 5.764099 3.660778 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269020 0.000000 38 H 4.689139 2.450798 0.000000 39 H 6.300705 4.942762 4.289723 0.000000 40 H 4.764342 4.284693 4.941952 2.467357 0.000000 41 H 8.181138 8.846406 10.143868 7.368261 5.441899 42 H 10.992165 12.208891 13.901620 11.584559 9.480981 43 H 9.604310 11.088644 13.058031 11.499146 9.193453 44 H 5.524553 6.708794 8.680349 7.995814 5.790237 45 H 4.823592 5.486736 7.197630 6.331282 4.286056 46 H 5.803035 6.808355 8.363374 6.283055 3.964210 47 H 5.430666 6.943111 8.821878 7.489650 5.120703 48 H 6.718784 8.075272 9.859776 7.988869 5.621892 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240347 4.710688 0.000000 45 H 4.476704 7.181988 6.118773 1.767818 0.000000 46 H 3.375698 6.438417 6.187951 4.650317 4.327090 47 H 4.724577 6.817896 6.074931 4.769784 4.903832 48 H 3.318904 5.105515 4.706282 4.427595 4.774523 46 47 48 46 H 0.000000 47 H 1.769976 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390744 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2455091694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2056686098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1818. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 1763. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000162 0.000003733 0.000001007 2 9 0.000002087 0.000002972 0.000001360 3 9 -0.000001252 -0.000000778 -0.000000450 4 8 -0.000000418 -0.000000752 -0.000000180 5 7 0.000002593 -0.000001109 0.000001306 6 7 0.000003026 -0.000002448 -0.000000577 7 7 0.000004860 -0.000001805 0.000000938 8 7 -0.000001231 0.000000763 -0.000000025 9 7 -0.000002935 -0.000005542 -0.000002296 10 6 0.000003769 -0.000002478 0.000000090 11 6 0.000004517 -0.000000860 0.000000018 12 6 0.000002090 0.000000575 0.000000632 13 6 0.000000097 0.000000720 0.000000370 14 6 -0.000000384 0.000002377 0.000000518 15 6 -0.000002451 0.000002334 0.000000172 16 6 -0.000000655 0.000001600 0.000000636 17 6 -0.000000448 0.000002079 0.000000599 18 6 -0.000000509 0.000000754 -0.000000109 19 6 -0.000002431 -0.000004556 -0.000001647 20 6 -0.000001329 -0.000000612 -0.000000245 21 6 -0.000001049 -0.000000472 -0.000000798 22 6 -0.000002146 -0.000001465 -0.000000819 23 6 -0.000001938 -0.000003275 -0.000001251 24 6 -0.000002738 -0.000002910 -0.000002322 25 6 -0.000002322 -0.000001781 -0.000001074 26 6 0.000000544 0.000000829 0.000000272 27 6 -0.000000482 -0.000000200 0.000000103 28 6 -0.000000101 0.000000029 -0.000000304 29 6 0.000000632 0.000001316 0.000000415 30 6 0.000001148 0.000002382 0.000001178 31 6 0.000001142 0.000002061 0.000000837 32 1 0.000004181 -0.000004188 -0.000000237 33 1 0.000004395 0.000000954 0.000001246 34 1 -0.000000822 -0.000000700 -0.000000543 35 1 0.000000031 0.000003115 0.000000907 36 1 -0.000000312 0.000002529 0.000000773 37 1 -0.000000257 0.000000329 0.000000035 38 1 -0.000001138 -0.000001911 -0.000000613 39 1 -0.000002982 -0.000004158 -0.000001923 40 1 -0.000002400 -0.000001860 -0.000000895 41 1 -0.000001171 -0.000000957 -0.000000533 42 1 0.000000602 0.000001465 0.000000487 43 1 0.000001992 0.000003257 0.000001418 44 1 0.000002601 0.000001478 0.000001063 45 1 0.000001910 -0.000000102 0.000000314 46 1 -0.000002981 0.000001345 -0.000000312 47 1 -0.000002888 0.000003438 0.000000322 48 1 -0.000002286 0.000002484 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005542 RMS 0.000001887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000657 RMS 0.000000121 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= 3.46D-11 DEPred=-3.37D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00239 0.00280 0.00352 0.00650 Eigenvalues --- 0.00867 0.01166 0.01430 0.01692 0.01798 Eigenvalues --- 0.01863 0.01883 0.01944 0.02115 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02378 0.02516 Eigenvalues --- 0.02670 0.02726 0.03784 0.03836 0.04602 Eigenvalues --- 0.04984 0.05073 0.05419 0.05451 0.05589 Eigenvalues --- 0.05712 0.05969 0.05987 0.06533 0.06839 Eigenvalues --- 0.07762 0.07908 0.08230 0.09628 0.12893 Eigenvalues --- 0.14891 0.15559 0.15897 0.15911 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16023 Eigenvalues --- 0.16057 0.16096 0.16207 0.16655 0.17513 Eigenvalues --- 0.19159 0.19431 0.21436 0.22047 0.22303 Eigenvalues --- 0.22852 0.22919 0.23259 0.23871 0.24296 Eigenvalues --- 0.24615 0.24865 0.24997 0.25002 0.25121 Eigenvalues --- 0.25269 0.25747 0.25987 0.26186 0.27264 Eigenvalues --- 0.29576 0.30331 0.30767 0.31463 0.32579 Eigenvalues --- 0.33655 0.34300 0.34608 0.34964 0.35045 Eigenvalues --- 0.35081 0.35195 0.35351 0.35862 0.35952 Eigenvalues --- 0.35993 0.36009 0.36040 0.36071 0.36194 Eigenvalues --- 0.36473 0.36501 0.36659 0.37171 0.38633 Eigenvalues --- 0.39452 0.40772 0.41586 0.42880 0.43294 Eigenvalues --- 0.43569 0.43994 0.46139 0.46286 0.47091 Eigenvalues --- 0.47219 0.47430 0.47803 0.48274 0.48401 Eigenvalues --- 0.48902 0.49782 0.50347 0.51993 0.52722 Eigenvalues --- 0.53591 0.53901 0.55045 0.56025 0.60720 Eigenvalues --- 0.63963 0.67774 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.91029743D-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: 0.37729 0.62271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.762056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099840 6.702089 2 9 0 -1.709369 11.024748 3.033180 3 9 0 2.316042 9.186768 -0.080003 4 8 0 1.179733 8.318072 4.482420 5 7 0 1.080726 11.283616 4.984206 6 7 0 2.361057 11.070232 5.349737 7 7 0 2.169871 13.016205 4.216798 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571156 4.011318 12.033607 10 6 0 2.970083 12.136230 4.868194 11 6 0 0.988200 12.440464 4.307630 12 6 0 0.046269 10.312488 5.238149 13 6 0 0.063991 9.133625 4.235431 14 6 0 -1.255442 8.315260 4.392889 15 6 0 -1.255331 7.085047 3.484851 16 6 0 -1.424482 7.891940 5.821396 17 6 0 -2.169792 7.374146 8.069788 18 6 0 -0.875849 7.028297 7.794873 19 6 0 2.817530 4.523241 11.316917 20 6 0 0.070061 6.386976 8.713327 21 6 0 -0.202991 6.285339 10.081249 22 6 0 0.691513 5.673558 10.937461 23 6 0 1.888502 5.153233 10.435199 24 6 0 2.174768 5.253233 9.071248 25 6 0 1.270559 5.864720 8.222996 26 6 0 0.188450 9.632094 2.808212 27 6 0 1.219082 9.180638 1.990399 28 6 0 1.312077 9.638363 0.689189 29 6 0 0.412576 10.539318 0.150875 30 6 0 -0.617437 11.000295 0.958846 31 6 0 -0.707423 10.540679 2.257238 32 1 0 4.028816 12.286900 4.998411 33 1 0 0.053869 12.812390 3.921317 34 1 0 1.008403 7.866713 5.325723 35 1 0 -2.084547 8.968643 4.122044 36 1 0 -2.727064 7.230030 8.978979 37 1 0 -1.115765 6.699124 10.485756 38 1 0 0.474524 5.601344 11.993163 39 1 0 3.099683 4.850716 8.684564 40 1 0 1.485483 5.937180 7.167391 41 1 0 1.940655 8.479204 2.377246 42 1 0 0.521422 10.872232 -0.870350 43 1 0 -1.345853 11.710567 0.596876 44 1 0 -0.908387 10.830190 5.203843 45 1 0 0.195537 9.918141 6.240521 46 1 0 -0.401528 6.452385 3.719469 47 1 0 -2.168098 6.508997 3.625467 48 1 0 -1.191320 7.382894 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380015 3.414402 5.618628 3.009325 0.000000 6 N 6.192344 4.683681 5.747307 3.118036 1.348478 7 N 7.487638 4.518335 5.757469 4.808678 2.185639 8 N 2.551289 5.224851 7.397065 2.801741 4.519863 9 N 9.329232 12.572980 13.232541 9.015956 10.429891 10 C 7.357274 5.147809 5.797564 4.234679 2.076074 11 C 6.301043 3.302325 5.621478 4.130539 1.343359 12 C 3.965785 2.907140 5.890828 2.415276 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753643 3.991415 5.466271 2.906034 5.033210 16 C 1.732055 4.203545 7.105955 2.959117 4.298885 17 C 1.712432 6.237492 9.477731 4.997951 5.947322 18 C 2.538716 6.272168 8.767031 4.106249 5.462213 19 C 8.172784 11.462229 12.324356 7.987081 9.424563 20 C 3.975968 7.545818 9.497679 4.781326 6.237377 21 C 4.689598 8.625917 10.863464 6.114803 7.253313 22 C 6.060855 9.842618 11.677596 6.992808 8.189352 23 C 6.749918 10.109859 11.270389 6.778948 8.243023 24 C 6.283564 9.211687 9.961829 5.607199 7.366571 25 C 4.971301 7.901902 9.003823 4.474271 6.315872 26 C 5.201636 2.364701 3.614795 2.347822 2.873783 27 C 6.351866 3.614409 2.343058 2.637374 3.661221 28 C 7.501672 4.067615 1.342959 4.018617 4.605165 29 C 7.736385 3.611922 2.346460 4.927956 4.935736 30 C 6.827429 2.344307 3.601858 4.779091 4.378076 31 C 5.525193 1.356578 4.054270 3.667802 3.344515 32 H 8.274137 6.195315 6.191502 4.912750 3.114164 33 H 6.218859 2.663355 5.854325 4.667044 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434689 35 H 2.842294 2.356682 6.088510 3.347930 4.015142 36 H 2.443599 7.126579 10.551156 6.055241 6.847557 37 H 4.412085 8.637377 11.384240 6.627997 7.490607 38 H 6.755334 10.698785 12.728228 8.018054 9.043295 39 H 7.106302 9.653175 9.809846 5.776398 7.690971 40 H 4.913044 7.292608 7.985886 3.601556 5.789172 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760333 4.498581 2.585749 5.967349 5.895581 43 H 7.261583 2.556965 4.498578 5.743262 5.031822 44 H 3.697499 2.321896 6.404436 3.345359 2.051927 45 H 3.620779 3.891051 6.706748 2.572893 2.055823 46 H 4.226026 4.804992 5.412764 2.561888 5.209359 47 H 3.540347 4.577471 6.403786 3.900653 5.932791 48 H 4.648122 3.726061 4.680294 3.266281 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682908 0.000000 9 N 9.796261 12.006419 7.607504 0.000000 10 C 1.318768 1.356101 6.142726 10.849822 0.000000 11 C 2.201876 1.317602 5.759332 11.722324 2.081982 12 C 2.438211 3.586493 3.289158 9.915030 3.465775 13 C 3.204471 4.416956 2.956869 9.967436 4.226274 14 C 4.645912 5.819164 2.464152 10.010022 5.716712 15 C 5.695416 6.888134 3.133929 10.287080 6.729206 16 C 4.965310 6.461594 1.301107 8.866070 6.183429 17 C 6.448901 8.093889 2.300771 7.744609 7.703633 18 C 5.726560 7.611444 1.376269 6.844333 7.031901 19 C 8.870101 11.088805 6.465763 1.159165 9.978322 20 C 6.204457 8.280982 2.455568 5.378260 7.499940 21 C 7.201163 9.237252 3.728508 4.819446 8.454423 22 C 7.945698 10.063167 4.866930 3.500989 9.153907 23 C 7.816400 10.028660 5.071023 2.586543 8.995756 24 C 6.908098 9.155842 4.228952 3.502545 8.103940 25 C 6.045011 8.246341 2.849686 4.821680 7.312655 26 C 3.639754 4.166815 4.413383 11.320059 4.272202 27 C 4.019929 4.535684 5.173059 11.537771 4.481433 28 C 4.987115 4.958795 6.515456 12.863238 5.143190 29 C 5.577331 5.074917 7.181751 13.920874 5.598578 30 C 5.306245 4.737851 6.659901 13.749198 5.426200 31 C 4.388569 4.271642 5.337406 12.510642 4.784028 32 H 2.094071 2.144407 6.871429 10.871463 1.077299 33 H 3.224688 2.146233 6.090827 12.475553 3.139757 34 H 3.477468 5.394070 1.976845 8.150306 4.720837 35 H 5.068263 5.872973 3.315121 10.915808 6.011625 36 H 7.335361 8.951993 3.340207 7.704442 8.568947 37 H 7.587724 9.486873 4.073725 5.620265 8.821184 38 H 8.809248 10.877786 5.824969 3.481228 9.984876 39 H 7.095704 9.354180 4.862767 3.484676 8.225581 40 H 5.515317 7.699805 2.492517 5.633740 6.776325 41 H 3.965585 4.901109 4.926607 10.764100 4.542949 42 H 6.489448 5.761343 8.250320 14.929337 6.365887 43 H 6.061427 5.212374 7.413745 14.637426 6.087089 44 H 3.281488 3.902383 3.765425 10.639972 4.106206 45 H 2.609653 4.194217 2.692458 8.935615 3.808059 46 H 5.622647 7.067048 2.926145 9.532362 6.707714 47 H 6.655164 7.842921 3.442547 10.482092 7.720818 48 H 5.889258 6.796278 4.133891 11.228941 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864374 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056510 4.643593 4.773662 3.904013 4.684171 18 C 6.702768 4.262986 4.240912 3.657029 4.327068 19 C 10.731215 8.840062 8.887354 8.883168 9.191970 20 C 7.543067 5.242811 5.253158 4.913392 5.438835 21 C 8.522862 6.303624 6.508272 6.130715 6.727512 22 C 9.478064 7.376867 7.568557 7.321246 7.830958 23 C 9.563545 7.551230 7.590092 7.509482 7.869113 24 C 8.703809 6.694716 6.549652 6.559680 6.806538 25 C 7.658344 5.494619 5.295491 5.201495 5.506300 26 C 3.282499 2.527399 1.516877 2.515965 3.004961 27 C 4.006162 3.633794 2.525196 3.555856 3.570379 28 C 4.588004 4.769670 3.793192 4.696823 4.574574 29 C 4.606985 5.105487 4.333715 5.071825 5.082253 30 C 3.983279 4.384748 3.832076 4.405577 4.702847 31 C 3.269316 3.083172 2.547180 3.132701 3.707914 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891261 34 H 4.685736 2.629674 1.919822 2.489251 3.020646 35 H 4.640017 2.755355 2.157844 1.089807 2.154425 36 H 7.922962 5.584508 5.823652 4.937167 5.689681 37 H 8.692462 6.476426 6.810667 6.305112 7.012923 38 H 10.300721 8.246726 8.533930 8.253623 8.808243 39 H 9.012224 7.143673 6.881389 7.027706 7.141106 40 H 7.121674 4.993660 4.564460 4.567910 4.731888 41 H 4.508340 3.890295 2.720842 3.782160 3.658522 42 H 5.430351 6.152466 5.413039 6.115311 6.038824 43 H 4.444125 5.043218 4.676256 5.093722 5.453809 44 H 2.644470 1.086535 2.182126 2.665139 4.135383 45 H 3.275133 1.087446 2.157117 2.843995 4.210125 46 H 6.175303 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713763 3.016585 2.496445 3.708829 1.398606 22 C 5.964292 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520771 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710125 1.397989 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829669 7.190748 6.535536 10.546579 7.370384 28 C 6.072750 8.468962 7.879734 11.890309 8.746479 29 C 6.522132 8.910450 8.509878 12.909589 9.522334 30 C 5.827313 8.131682 7.910424 12.690187 9.049162 31 C 4.498134 6.778730 6.559771 11.432962 7.716139 32 H 7.052052 8.484766 7.715494 10.082914 8.017571 33 H 5.477832 7.192286 7.023143 11.447389 8.015583 34 H 2.482993 4.227699 3.217150 7.095502 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824352 2.720943 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635228 2.666326 3.396783 39 H 6.157502 5.874777 4.619336 2.667608 3.396988 40 H 3.755088 4.029917 2.675848 4.581717 2.143748 41 H 4.850895 7.107880 6.276026 9.815104 6.929824 42 H 7.579455 9.970220 9.581977 13.932382 10.590944 43 H 6.471762 8.679161 8.599751 13.561368 9.809292 44 H 3.046479 4.663585 4.600965 9.540950 5.745954 45 H 2.627853 3.925927 3.451822 7.858091 4.312730 46 H 2.745332 4.785570 4.143136 8.473792 5.016502 47 H 2.699555 4.527745 4.395853 9.378599 5.559727 48 H 3.427598 5.714352 5.376027 10.151405 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895917 6.684606 27 C 8.710161 9.624337 9.379914 8.153298 7.059974 28 C 10.087070 11.005991 10.743992 9.499079 8.426171 29 C 10.820702 11.836548 11.702803 10.517655 9.367345 30 C 10.277198 11.386844 11.413550 10.326480 9.094313 31 C 8.920623 10.049485 10.131261 9.093670 7.833726 32 H 8.930967 9.494535 9.221108 8.336545 7.697424 33 H 8.978482 10.029745 10.220530 9.389402 8.261652 34 H 5.155895 6.033403 5.851863 4.713772 3.531416 35 H 6.800918 8.063126 8.378448 7.512699 6.140756 36 H 2.911766 4.236145 5.266603 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141714 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094464 8.717535 7.434471 6.438738 42 H 11.895456 12.902695 12.743284 11.538720 10.407945 43 H 10.986017 12.145947 12.257744 11.220825 9.958778 44 H 6.703905 7.875589 8.210817 7.454201 6.206366 45 H 5.301629 6.350096 6.570069 5.804459 4.638545 46 H 6.367069 7.341711 7.213395 6.059439 4.839730 47 H 6.751947 7.895605 8.041552 7.077709 5.777260 48 H 7.782839 8.869976 8.853389 7.735736 6.466113 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156877 5.156705 5.741499 6.295224 6.289762 33 H 3.372150 4.275019 4.701509 4.417212 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235227 8.259370 9.530758 9.937010 9.109773 37 H 8.321537 9.153170 10.512196 11.130709 10.464722 38 H 10.034546 10.649930 12.032408 12.830714 12.332769 39 H 8.115933 8.191260 9.489105 10.602103 10.550877 40 H 5.859790 6.114920 7.462971 8.459451 8.282719 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452345 46 H 3.359913 3.613782 4.719056 5.486406 5.324578 47 H 3.996869 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040381 3.797224 4.216023 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363589 5.229074 0.000000 35 H 2.800941 7.010852 4.403124 3.497060 0.000000 36 H 7.760229 9.330530 8.029713 5.263588 5.198598 37 H 9.090258 9.370214 9.046100 5.700991 6.825399 38 H 10.980995 10.308066 10.831936 7.061989 8.935438 39 H 9.390433 8.351518 9.764924 4.975088 8.040531 40 H 7.078887 7.175791 7.736604 2.709695 5.586504 41 H 3.358034 5.072423 4.971983 3.152420 4.414308 42 H 3.376654 6.981794 5.190654 6.903739 5.944638 43 H 2.129093 6.970849 3.771623 6.532972 4.526657 44 H 2.967605 5.151716 2.549495 3.531449 2.453364 45 H 4.131516 4.674173 3.711530 2.388716 3.253962 46 H 4.352681 7.436747 6.379482 2.562865 3.053879 47 H 4.501120 8.583174 6.690099 3.850249 2.510663 48 H 3.199860 7.605616 5.764088 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450799 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846373 10.143839 7.368278 5.441926 42 H 10.992160 12.208863 13.901598 11.584578 9.481004 43 H 9.604302 11.088618 13.058014 11.499176 9.193484 44 H 5.524527 6.708749 8.680331 7.995883 5.790310 45 H 4.823556 5.486675 7.197601 6.331366 4.286152 46 H 5.803042 6.808352 8.363358 6.282992 3.964141 47 H 5.430693 6.943135 8.821883 7.489584 5.120631 48 H 6.718798 8.075274 9.859766 7.988819 5.621844 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710688 0.000000 45 H 4.476703 7.181989 6.118774 1.767818 0.000000 46 H 3.375704 6.438425 6.187958 4.650317 4.327084 47 H 4.724576 6.817896 6.074931 4.769785 4.903829 48 H 3.318898 5.105517 4.706288 4.427598 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457211016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058805337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000005 0.000017 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2244 262. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2732 374. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000147 0.000003453 0.000000971 2 9 0.000002072 0.000003013 0.000001354 3 9 -0.000001139 -0.000000821 -0.000000496 4 8 -0.000000595 -0.000000711 -0.000000315 5 7 0.000003121 -0.000000776 0.000000541 6 7 0.000002860 -0.000002313 -0.000000105 7 7 0.000004827 -0.000001781 0.000000604 8 7 -0.000001100 0.000000699 0.000000015 9 7 -0.000003023 -0.000005452 -0.000002335 10 6 0.000003962 -0.000002905 0.000000056 11 6 0.000004123 -0.000000463 0.000000820 12 6 0.000002057 0.000000434 0.000000573 13 6 0.000000305 0.000000559 0.000000233 14 6 -0.000000640 0.000002148 0.000000494 15 6 -0.000002349 0.000002383 0.000000178 16 6 -0.000000477 0.000001859 0.000000495 17 6 -0.000000475 0.000002192 0.000000600 18 6 -0.000000790 0.000000790 -0.000000171 19 6 -0.000002498 -0.000004527 -0.000001784 20 6 -0.000001373 -0.000000565 -0.000000440 21 6 -0.000001057 -0.000000574 -0.000000488 22 6 -0.000001496 -0.000001840 -0.000000850 23 6 -0.000002200 -0.000003118 -0.000001440 24 6 -0.000002547 -0.000003073 -0.000001568 25 6 -0.000002203 -0.000001771 -0.000001060 26 6 0.000000390 0.000000874 0.000000322 27 6 -0.000000433 -0.000000105 -0.000000129 28 6 -0.000000296 0.000000094 -0.000000022 29 6 0.000000510 0.000001332 0.000000495 30 6 0.000001320 0.000002308 0.000000978 31 6 0.000001221 0.000002062 0.000000915 32 1 0.000004196 -0.000004159 -0.000000270 33 1 0.000004402 0.000000750 0.000001219 34 1 -0.000000810 -0.000000733 -0.000000421 35 1 0.000000063 0.000003158 0.000000937 36 1 -0.000000311 0.000002605 0.000000720 37 1 -0.000000392 0.000000342 0.000000016 38 1 -0.000001154 -0.000001909 -0.000000781 39 1 -0.000003124 -0.000004061 -0.000001911 40 1 -0.000002413 -0.000001783 -0.000001050 41 1 -0.000001110 -0.000001041 -0.000000563 42 1 0.000000563 0.000001463 0.000000548 43 1 0.000002035 0.000003237 0.000001420 44 1 0.000002542 0.000001516 0.000001032 45 1 0.000001876 -0.000000053 0.000000430 46 1 -0.000002989 0.000001308 -0.000000298 47 1 -0.000002956 0.000003386 0.000000318 48 1 -0.000002350 0.000002566 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -4.27D-11 DEPred=-5.76D-11 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00210 0.00300 0.00347 0.00656 Eigenvalues --- 0.00867 0.01166 0.01427 0.01693 0.01800 Eigenvalues --- 0.01865 0.01892 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02381 0.02527 Eigenvalues --- 0.02675 0.02747 0.03780 0.03834 0.04604 Eigenvalues --- 0.05007 0.05092 0.05438 0.05458 0.05588 Eigenvalues --- 0.05712 0.05961 0.06132 0.06530 0.06908 Eigenvalues --- 0.07808 0.08150 0.08237 0.09643 0.12907 Eigenvalues --- 0.15035 0.15577 0.15908 0.15914 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16028 Eigenvalues --- 0.16058 0.16105 0.16219 0.16667 0.17517 Eigenvalues --- 0.19183 0.19400 0.21516 0.22049 0.22268 Eigenvalues --- 0.22873 0.22929 0.23328 0.23876 0.24297 Eigenvalues --- 0.24617 0.24877 0.24996 0.24998 0.25133 Eigenvalues --- 0.25325 0.25765 0.26025 0.26298 0.27248 Eigenvalues --- 0.29570 0.30414 0.30765 0.31606 0.32607 Eigenvalues --- 0.33618 0.34189 0.34679 0.34964 0.35048 Eigenvalues --- 0.35090 0.35212 0.35352 0.35866 0.35952 Eigenvalues --- 0.35992 0.36013 0.36041 0.36083 0.36196 Eigenvalues --- 0.36475 0.36502 0.36647 0.37163 0.38641 Eigenvalues --- 0.39437 0.40783 0.41647 0.42873 0.43270 Eigenvalues --- 0.43465 0.44108 0.46141 0.46292 0.47070 Eigenvalues --- 0.47267 0.47449 0.47887 0.48286 0.48507 Eigenvalues --- 0.48919 0.49814 0.50371 0.52058 0.52777 Eigenvalues --- 0.53599 0.53902 0.55091 0.56030 0.60711 Eigenvalues --- 0.64033 0.67768 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.20431156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78702 0.21298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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 0.000011 0.000004 NO Predicted change in Energy=-4.386042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099826 6.702083 2 9 0 -1.709363 11.024753 3.033189 3 9 0 2.316036 9.186771 -0.080008 4 8 0 1.179732 8.318062 4.482414 5 7 0 1.080732 11.283608 4.984205 6 7 0 2.361067 11.070219 5.349719 7 7 0 2.169871 13.016204 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571158 4.011338 12.033618 10 6 0 2.970089 12.136221 4.868180 11 6 0 0.988200 12.440464 4.307642 12 6 0 0.046276 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235429 14 6 0 -1.255443 8.315259 4.392888 15 6 0 -1.255337 7.085048 3.484846 16 6 0 -1.424483 7.891936 5.821393 17 6 0 -2.169797 7.374134 8.069782 18 6 0 -0.875851 7.028292 7.794870 19 6 0 2.817531 4.523256 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202997 6.285336 10.081248 22 6 0 0.691508 5.673560 10.937462 23 6 0 1.888502 5.153243 10.435205 24 6 0 2.174773 5.253245 9.071254 25 6 0 1.270562 5.864727 8.223000 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219079 9.180637 1.990395 28 6 0 1.312074 9.638366 0.689187 29 6 0 0.412575 10.539327 0.150878 30 6 0 -0.617435 11.000304 0.958853 31 6 0 -0.707420 10.540683 2.257243 32 1 0 4.028824 12.286888 4.998385 33 1 0 0.053865 12.812395 3.921343 34 1 0 1.008403 7.866704 5.325717 35 1 0 -2.084546 8.968645 4.122045 36 1 0 -2.727070 7.230014 8.978972 37 1 0 -1.115774 6.699115 10.485752 38 1 0 0.474516 5.601344 11.993164 39 1 0 3.099691 4.850735 8.684574 40 1 0 1.485490 5.937189 7.167396 41 1 0 1.940651 8.479199 2.377239 42 1 0 0.521421 10.872244 -0.870346 43 1 0 -1.345849 11.710581 0.596887 44 1 0 -0.908379 10.830183 5.203851 45 1 0 0.195548 9.918130 6.240521 46 1 0 -0.401536 6.452383 3.719461 47 1 0 -2.168106 6.509001 3.625462 48 1 0 -1.191327 7.382897 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380025 3.414396 5.618625 3.009328 0.000000 6 N 6.192359 4.683671 5.747290 3.118034 1.348478 7 N 7.487645 4.518327 5.757473 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519859 9 N 9.329232 12.572972 13.232550 9.015957 10.429879 10 C 7.357286 5.147798 5.797551 4.234682 2.076074 11 C 6.301048 3.302320 5.621489 4.130548 1.343359 12 C 3.965794 2.907139 5.890827 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823410 15 C 3.753638 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237491 9.477733 4.997955 5.947328 18 C 2.538716 6.272165 8.767034 4.106251 5.462213 19 C 8.172785 11.462222 12.324365 7.987083 9.424553 20 C 3.975968 7.545812 9.497684 4.781327 6.237373 21 C 4.689597 8.625912 10.863470 6.114806 7.253312 22 C 6.060854 9.842611 11.677602 6.992811 8.189347 23 C 6.749918 10.109852 11.270397 6.778950 8.243014 24 C 6.283564 9.211680 9.961836 5.607198 7.366558 25 C 4.971302 7.901896 9.003829 4.474269 6.315861 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827430 2.344307 3.601858 4.779091 4.378069 31 C 5.525195 1.356578 4.054270 3.667802 3.344509 32 H 8.274152 6.195302 6.191482 4.912752 3.114164 33 H 6.218859 2.663354 5.854347 4.667055 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126578 10.551159 6.055245 6.847565 37 H 4.412083 8.637371 11.384245 6.628001 7.490610 38 H 6.755333 10.698778 12.728235 8.018058 9.043292 39 H 7.106303 9.653168 9.809853 5.776396 7.690955 40 H 4.913046 7.292603 7.985891 3.601552 5.789158 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261584 2.556965 4.498578 5.743262 5.031815 44 H 3.697504 2.321897 6.404438 3.345359 2.051927 45 H 3.620793 3.891052 6.706746 2.572892 2.055824 46 H 4.226021 4.804993 5.412767 2.561887 5.209360 47 H 3.540338 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796256 12.006408 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849817 0.000000 11 C 2.201876 1.317602 5.759327 11.722310 2.081982 12 C 2.438211 3.586494 3.289151 9.915017 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133934 10.287092 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448916 8.093895 2.300771 7.744608 7.703646 18 C 5.726568 7.611444 1.376269 6.844333 7.031907 19 C 8.870098 11.088796 6.465764 1.159165 9.978319 20 C 6.204461 8.280979 2.455568 5.378261 7.499943 21 C 7.201173 9.237251 3.728508 4.819447 8.454432 22 C 7.945705 10.063163 4.866930 3.500989 9.153912 23 C 7.816399 10.028652 5.071024 2.586543 8.995754 24 C 6.908090 9.155832 4.228953 3.502546 8.103933 25 C 6.045005 8.246332 2.849687 4.821681 7.312650 26 C 3.639743 4.166817 4.413382 11.320059 4.272194 27 C 4.019915 4.535689 5.173060 11.537775 4.481424 28 C 4.987097 4.958797 6.515458 12.863243 5.143177 29 C 5.577313 5.074914 7.181752 13.920877 5.598561 30 C 5.306229 4.737844 6.659900 13.749196 5.426184 31 C 4.388556 4.271636 5.337405 12.510639 4.784015 32 H 2.094071 2.144406 6.871432 10.871462 1.077299 33 H 3.224688 2.146233 6.090820 12.475535 3.139757 34 H 3.477468 5.394076 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335380 8.952000 3.340207 7.704441 8.568962 37 H 7.587740 9.486875 4.073725 5.620265 8.821197 38 H 8.809258 10.877784 5.824969 3.481229 9.984884 39 H 7.095689 9.354167 4.862768 3.484676 8.225568 40 H 5.515304 7.699794 2.492518 5.633741 6.776314 41 H 3.965573 4.901117 4.926609 10.764107 4.542944 42 H 6.489429 5.761339 8.250321 14.929341 6.365869 43 H 6.061411 5.212363 7.413743 14.637422 6.087071 44 H 3.281490 3.902382 3.765415 10.639954 4.106206 45 H 2.609657 4.194216 2.692451 8.935598 3.808061 46 H 5.622644 7.067053 2.926151 9.532376 6.707714 47 H 6.655162 7.842922 3.442554 10.482107 7.720817 48 H 5.889251 6.796280 4.133896 11.228953 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056511 4.643597 4.773664 3.904012 4.684169 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731202 8.840049 8.887352 8.883170 9.191980 20 C 7.543060 5.242804 5.253156 4.913392 5.438841 21 C 8.522856 6.303619 6.508271 6.130715 6.727516 22 C 9.478055 7.376859 7.568556 7.321247 7.830964 23 C 9.563533 7.551218 7.590089 7.509483 7.869122 24 C 8.703796 6.694702 6.549649 6.559682 6.806549 25 C 7.658333 5.494607 5.295488 5.201497 5.506310 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633793 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692173 4.707534 5.891268 34 H 4.685740 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922964 5.584513 5.823654 4.937167 5.689678 37 H 8.692458 6.476425 6.810667 6.305111 7.012924 38 H 10.300713 8.246720 8.533929 8.253623 8.808249 39 H 9.012209 7.143656 6.881384 7.027709 7.141120 40 H 7.121662 4.993645 4.564455 4.567913 4.731901 41 H 4.508352 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690186 9.049160 31 C 4.498134 6.778731 6.559769 11.432959 7.716137 32 H 7.052056 8.484782 7.715504 10.082915 8.017579 33 H 5.477830 7.192281 7.023135 11.447372 8.015571 34 H 2.482995 4.227703 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396988 40 H 3.755090 4.029917 2.675848 4.581718 2.143747 41 H 4.850897 7.107883 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679160 8.599749 13.561364 9.809289 44 H 3.046476 4.663583 4.600958 9.540934 5.745942 45 H 2.627857 3.925936 3.451820 7.858075 4.312721 46 H 2.745333 4.785568 4.143140 8.473806 5.016510 47 H 2.699555 4.527741 4.395856 9.378612 5.559734 48 H 3.427598 5.714350 5.376029 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895916 6.684605 27 C 8.710164 9.624340 9.379917 8.153301 7.059977 28 C 10.087073 11.005995 10.743997 9.499083 8.426174 29 C 10.820703 11.836549 11.702805 10.517657 9.367347 30 C 10.277197 11.386842 11.413549 10.326479 9.094312 31 C 8.920620 10.049482 10.131258 9.093667 7.833724 32 H 8.930981 9.494547 9.221111 8.336540 7.697422 33 H 8.978469 10.029730 10.220514 9.389386 8.261640 34 H 5.155898 6.033406 5.851864 4.713771 3.531414 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094470 8.717541 7.434476 6.438742 42 H 11.895457 12.902696 12.743287 11.538723 10.407948 43 H 10.986013 12.145943 12.257741 11.220823 9.958776 44 H 6.703894 7.875576 8.210801 7.454184 6.206351 45 H 5.301624 6.350087 6.570055 5.804440 4.638529 46 H 6.367075 7.341720 7.213408 6.059454 4.839743 47 H 6.751951 7.895613 8.041564 7.077724 5.777273 48 H 7.782843 8.869982 8.853398 7.735747 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741479 6.295201 6.289741 33 H 3.372165 4.275038 4.701530 4.417231 3.537042 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321537 9.153173 10.512198 11.130710 10.464720 38 H 10.034547 10.649934 12.032412 12.830715 12.332767 39 H 8.115931 8.191262 9.489109 10.602105 10.550876 40 H 5.859788 6.114922 7.462973 8.459453 8.282719 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760229 9.330550 8.029707 5.263593 5.198598 37 H 9.090255 9.370234 9.046087 5.700995 6.825397 38 H 10.980992 10.308081 10.831920 7.061993 8.935436 39 H 9.390430 8.351506 9.764909 4.975085 8.040532 40 H 7.078885 7.175781 7.736593 2.709690 5.586505 41 H 3.358034 5.072413 4.972002 3.152421 4.414308 42 H 3.376654 6.981769 5.190672 6.903739 5.944638 43 H 2.129093 6.970827 3.771632 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453363 45 H 4.131516 4.674176 3.711527 2.388712 3.253965 46 H 4.352683 7.436746 6.379491 2.562868 3.053879 47 H 4.501121 8.583172 6.690103 3.850252 2.510663 48 H 3.199862 7.605609 5.764098 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269033 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846378 10.143846 7.368283 5.441929 42 H 10.992161 12.208864 13.901600 11.584582 9.481007 43 H 9.604302 11.088614 13.058010 11.499173 9.193483 44 H 5.524527 6.708741 8.680318 7.995865 5.790294 45 H 4.823566 5.486675 7.197595 6.331345 4.286133 46 H 5.803040 6.808355 8.363366 6.283009 3.964157 47 H 5.430688 6.943135 8.821889 7.489602 5.120647 48 H 6.718795 8.075274 9.859771 7.988833 5.621856 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724577 6.817898 6.074933 4.769783 4.903831 48 H 3.318897 5.105520 4.706291 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458265296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059859611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000011 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2792 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003389 0.000001025 2 9 0.000002071 0.000002983 0.000001352 3 9 -0.000001153 -0.000000820 -0.000000473 4 8 -0.000000536 -0.000000750 -0.000000360 5 7 0.000003000 -0.000000787 0.000000515 6 7 0.000002900 -0.000002311 0.000000008 7 7 0.000004815 -0.000001802 0.000000530 8 7 -0.000000974 0.000000623 -0.000000074 9 7 -0.000002952 -0.000005525 -0.000002269 10 6 0.000003966 -0.000002856 0.000000046 11 6 0.000004113 -0.000000457 0.000000800 12 6 0.000002016 0.000000457 0.000000576 13 6 0.000000220 0.000000682 0.000000298 14 6 -0.000000587 0.000002125 0.000000435 15 6 -0.000002347 0.000002334 0.000000142 16 6 -0.000000678 0.000002044 0.000000387 17 6 -0.000000430 0.000002249 0.000000567 18 6 -0.000001003 0.000000783 0.000000098 19 6 -0.000002609 -0.000004423 -0.000001902 20 6 -0.000001359 -0.000000582 -0.000000451 21 6 -0.000001003 -0.000000579 -0.000000420 22 6 -0.000001547 -0.000001817 -0.000000829 23 6 -0.000002216 -0.000003121 -0.000001412 24 6 -0.000002532 -0.000003079 -0.000001623 25 6 -0.000002161 -0.000001818 -0.000001008 26 6 0.000000392 0.000000836 0.000000360 27 6 -0.000000439 -0.000000102 -0.000000120 28 6 -0.000000298 0.000000144 -0.000000125 29 6 0.000000501 0.000001301 0.000000547 30 6 0.000001326 0.000002300 0.000000984 31 6 0.000001235 0.000002087 0.000000865 32 1 0.000004207 -0.000004175 -0.000000255 33 1 0.000004457 0.000000751 0.000001229 34 1 -0.000000802 -0.000000756 -0.000000400 35 1 0.000000062 0.000003139 0.000000951 36 1 -0.000000277 0.000002601 0.000000663 37 1 -0.000000367 0.000000340 0.000000012 38 1 -0.000001136 -0.000001898 -0.000000824 39 1 -0.000003142 -0.000004074 -0.000001904 40 1 -0.000002405 -0.000001795 -0.000001086 41 1 -0.000001094 -0.000001060 -0.000000546 42 1 0.000000561 0.000001458 0.000000562 43 1 0.000002035 0.000003232 0.000001415 44 1 0.000002630 0.000001498 0.000001060 45 1 0.000001866 -0.000000048 0.000000403 46 1 -0.000002989 0.000001309 -0.000000299 47 1 -0.000002958 0.000003401 0.000000326 48 1 -0.000002347 0.000002568 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000022 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= 2.36D-11 DEPred=-4.39D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00204 0.00294 0.00347 0.00652 Eigenvalues --- 0.00868 0.01165 0.01428 0.01692 0.01800 Eigenvalues --- 0.01861 0.01885 0.01945 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02379 0.02519 Eigenvalues --- 0.02667 0.02736 0.03782 0.03838 0.04602 Eigenvalues --- 0.04992 0.05077 0.05418 0.05450 0.05588 Eigenvalues --- 0.05712 0.05960 0.06002 0.06532 0.06851 Eigenvalues --- 0.07800 0.07958 0.08234 0.09630 0.12901 Eigenvalues --- 0.14924 0.15583 0.15899 0.15912 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16023 Eigenvalues --- 0.16055 0.16104 0.16210 0.16658 0.17513 Eigenvalues --- 0.19161 0.19408 0.21497 0.22048 0.22295 Eigenvalues --- 0.22892 0.22897 0.23292 0.23875 0.24300 Eigenvalues --- 0.24622 0.24873 0.24994 0.24998 0.25129 Eigenvalues --- 0.25315 0.25750 0.26030 0.26220 0.27261 Eigenvalues --- 0.29577 0.30375 0.30764 0.31519 0.32576 Eigenvalues --- 0.33643 0.34289 0.34638 0.34964 0.35044 Eigenvalues --- 0.35088 0.35211 0.35349 0.35863 0.35952 Eigenvalues --- 0.35990 0.36011 0.36040 0.36075 0.36193 Eigenvalues --- 0.36473 0.36504 0.36662 0.37149 0.38601 Eigenvalues --- 0.39449 0.40749 0.41624 0.42875 0.43276 Eigenvalues --- 0.43479 0.44067 0.46138 0.46293 0.47065 Eigenvalues --- 0.47253 0.47458 0.47854 0.48277 0.48481 Eigenvalues --- 0.48918 0.49785 0.50398 0.51983 0.52693 Eigenvalues --- 0.53590 0.53913 0.55067 0.56042 0.60729 Eigenvalues --- 0.63953 0.67740 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.46479943D-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= 1.98187129D-03 Skip linear search -- no minimum in search direction. 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 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00001 0.00001 1.22531 D6 -0.87094 -0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07648 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 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-0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000022 0.000004 NO Predicted change in Energy=-4.400509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099846 6.702090 2 9 0 -1.709372 11.024743 3.033177 3 9 0 2.316049 9.186775 -0.079999 4 8 0 1.179735 8.318076 4.482423 5 7 0 1.080719 11.283619 4.984207 6 7 0 2.361050 11.070239 5.349740 7 7 0 2.169861 13.016212 4.216800 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571152 4.011307 12.033604 10 6 0 2.970074 12.136240 4.868197 11 6 0 0.988191 12.440467 4.307630 12 6 0 0.046265 10.312488 5.238149 13 6 0 0.063992 9.133626 4.235431 14 6 0 -1.255440 8.315257 4.392888 15 6 0 -1.255323 7.085043 3.484851 16 6 0 -1.424480 7.891939 5.821394 17 6 0 -2.169788 7.374153 8.069789 18 6 0 -0.875847 7.028299 7.794873 19 6 0 2.817527 4.523232 11.316914 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202979 6.285360 10.081252 22 6 0 0.691524 5.673577 10.937463 23 6 0 1.888500 5.153227 10.435197 24 6 0 2.174756 5.253205 9.071241 25 6 0 1.270547 5.864695 8.222991 26 6 0 0.188451 9.632095 2.808212 27 6 0 1.219086 9.180642 1.990401 28 6 0 1.312082 9.638367 0.689192 29 6 0 0.412579 10.539319 0.150875 30 6 0 -0.617437 11.000293 0.958845 31 6 0 -0.707423 10.540677 2.257237 32 1 0 4.028806 12.286913 4.998415 33 1 0 0.053859 12.812390 3.921316 34 1 0 1.008405 7.866714 5.325724 35 1 0 -2.084546 8.968638 4.122041 36 1 0 -2.727059 7.230038 8.978982 37 1 0 -1.115742 6.699166 10.485762 38 1 0 0.474543 5.601380 11.993169 39 1 0 3.099660 4.850670 8.684555 40 1 0 1.485462 5.937138 7.167383 41 1 0 1.940660 8.479210 2.377250 42 1 0 0.521426 10.872233 -0.870349 43 1 0 -1.345854 11.710564 0.596874 44 1 0 -0.908392 10.830188 5.203842 45 1 0 0.195533 9.918142 6.240521 46 1 0 -0.401519 6.452383 3.719472 47 1 0 -2.168090 6.508992 3.625465 48 1 0 -1.191310 7.382888 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841154 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380006 3.414402 5.618628 3.009325 0.000000 6 N 6.192336 4.683681 5.747306 3.118036 1.348478 7 N 7.487628 4.518335 5.757468 4.808678 2.185639 8 N 2.551289 5.224852 7.397064 2.801742 4.519866 9 N 9.329232 12.572983 13.232541 9.015957 10.429899 10 C 7.357264 5.147809 5.797563 4.234680 2.076074 11 C 6.301033 3.302325 5.621477 4.130539 1.343359 12 C 3.965776 2.907141 5.890828 2.415276 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466272 2.906033 5.033210 16 C 1.732055 4.203544 7.105955 2.959117 4.298884 17 C 1.712432 6.237488 9.477731 4.997949 5.947314 18 C 2.538716 6.272166 8.767031 4.106248 5.462211 19 C 8.172784 11.462232 12.324356 7.987082 9.424570 20 C 3.975968 7.545817 9.497679 4.781325 6.237377 21 C 4.689598 8.625910 10.863458 6.114795 7.253298 22 C 6.060854 9.842612 11.677590 6.992802 8.189341 23 C 6.749917 10.109861 11.270389 6.778949 8.243028 24 C 6.283563 9.211694 9.961834 5.607206 7.366591 25 C 4.971300 7.901909 9.003828 4.474279 6.315892 26 C 5.201633 2.364701 3.614795 2.347822 2.873783 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605165 29 C 7.736383 3.611922 2.346460 4.927956 4.935736 30 C 6.827426 2.344307 3.601858 4.779091 4.378075 31 C 5.525189 1.356578 4.054270 3.667802 3.344515 32 H 8.274128 6.195314 6.191501 4.912751 3.114164 33 H 6.218849 2.663354 5.854324 4.667044 2.126339 34 H 4.151502 4.755547 5.716147 0.971719 3.434691 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126574 10.551156 6.055238 6.847548 37 H 4.412085 8.637362 11.384230 6.627983 7.490578 38 H 6.755335 10.698776 12.728220 8.018045 9.043276 39 H 7.106301 9.653188 9.809855 5.776412 7.691003 40 H 4.913042 7.292622 7.985897 3.601575 5.789208 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895580 43 H 7.261579 2.556965 4.498578 5.743262 5.031822 44 H 3.697488 2.321897 6.404436 3.345359 2.051927 45 H 3.620769 3.891051 6.706747 2.572893 2.055823 46 H 4.226031 4.804993 5.412768 2.561888 5.209360 47 H 3.540357 4.577470 6.403787 3.900653 5.932791 48 H 4.648127 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682911 0.000000 9 N 9.796271 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849833 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204471 4.416956 2.956869 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888134 3.133925 10.287075 6.729206 16 C 4.965309 6.461593 1.301107 8.866070 6.183428 17 C 6.448893 8.093881 2.300771 7.744608 7.703626 18 C 5.726558 7.611442 1.376269 6.844332 7.031899 19 C 8.870110 11.088814 6.465763 1.159165 9.978332 20 C 6.204458 8.280983 2.455568 5.378260 7.499942 21 C 7.201147 9.237236 3.728507 4.819447 8.454407 22 C 7.945687 10.063155 4.866929 3.500989 9.153895 23 C 7.816407 10.028667 5.071023 2.586543 8.995763 24 C 6.908123 9.155867 4.228953 3.502546 8.103967 25 C 6.045036 8.246364 2.849688 4.821681 7.312681 26 C 3.639754 4.166815 4.413383 11.320061 4.272201 27 C 4.019928 4.535683 5.173059 11.537771 4.481432 28 C 4.987114 4.958794 6.515456 12.863238 5.143189 29 C 5.577330 5.074916 7.181751 13.920875 5.598577 30 C 5.306244 4.737850 6.659901 13.749199 5.426199 31 C 4.388569 4.271641 5.337406 12.510644 4.784027 32 H 2.094071 2.144407 6.871433 10.871475 1.077299 33 H 3.224688 2.146233 6.090829 12.475562 3.139757 34 H 3.477470 5.394072 1.976846 8.150307 4.720839 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335353 8.951983 3.340207 7.704441 8.568937 37 H 7.587693 9.486840 4.073722 5.620266 8.821150 38 H 8.809227 10.877764 5.824967 3.481229 9.984853 39 H 7.095744 9.354220 4.862769 3.484676 8.225625 40 H 5.515361 7.699845 2.492519 5.633741 6.776369 41 H 3.965584 4.901108 4.926607 10.764099 4.542948 42 H 6.489447 5.761342 8.250320 14.929338 6.365886 43 H 6.061426 5.212373 7.413745 14.637428 6.087088 44 H 3.281488 3.902383 3.765427 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622647 7.067049 2.926139 9.532353 6.707715 47 H 6.655164 7.842920 3.442544 10.482086 7.720818 48 H 5.889257 6.796278 4.133888 11.228934 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891768 2.504519 1.499468 2.477727 17 C 7.056502 4.643586 4.773659 3.904013 4.684174 18 C 6.702766 4.262983 4.240910 3.657028 4.327067 19 C 10.731223 8.840066 8.887355 8.883167 9.191964 20 C 7.543068 5.242811 5.253157 4.913391 5.438832 21 C 8.522848 6.303612 6.508264 6.130713 6.727513 22 C 9.478054 7.376858 7.568551 7.321244 7.830957 23 C 9.563551 7.551233 7.590092 7.509481 7.869108 24 C 8.703830 6.694730 6.549660 6.559680 6.806529 25 C 7.658365 5.494635 5.295499 5.201496 5.506291 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633794 2.525196 3.555856 3.570380 28 C 4.588003 4.769670 3.793193 4.696824 4.574576 29 C 4.606984 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891261 34 H 4.685738 2.629676 1.919822 2.489250 3.020644 35 H 4.640017 2.755356 2.157844 1.089807 2.154425 36 H 7.922953 5.584501 5.823648 4.937168 5.689684 37 H 8.692432 6.476403 6.810653 6.305107 7.012926 38 H 10.300702 8.246712 8.533921 8.253620 8.808244 39 H 9.012258 7.143696 6.881402 7.027707 7.141094 40 H 7.121710 4.993688 4.564477 4.567912 4.731874 41 H 4.508340 3.890295 2.720842 3.782160 3.658523 42 H 5.430349 6.152466 5.413039 6.115311 6.038825 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175304 4.172206 2.769833 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815322 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829669 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910449 8.509877 12.909590 9.522333 30 C 5.827312 8.131679 7.910422 12.690189 9.049161 31 C 4.498133 6.778727 6.559769 11.432964 7.716139 32 H 7.052051 8.484758 7.715492 10.082925 8.017573 33 H 5.477830 7.192278 7.023141 11.447396 8.015583 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619335 2.667608 3.396989 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579454 9.970219 9.581976 13.932382 10.590944 43 H 6.471761 8.679158 8.599750 13.561369 9.809291 44 H 3.046477 4.663577 4.600963 9.540955 5.745953 45 H 2.627852 3.925920 3.451819 7.858096 4.312730 46 H 2.745332 4.785571 4.143133 8.473783 5.016497 47 H 2.699556 4.527751 4.395854 9.378593 5.559725 48 H 3.427598 5.714355 5.376025 10.151399 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015669 9.055808 9.006738 7.895924 6.684613 27 C 8.710155 9.624331 9.379913 8.153304 7.059981 28 C 10.087064 11.005986 10.743992 9.499085 8.426177 29 C 10.820696 11.836542 11.702803 10.517661 9.367351 30 C 10.277191 11.386839 11.413551 10.326486 9.094320 31 C 8.920616 10.049479 10.131262 9.093677 7.833734 32 H 8.930950 9.494522 9.221116 8.336574 7.697451 33 H 8.978468 10.029735 10.220535 9.389420 8.261671 34 H 5.155888 6.033397 5.851863 4.713778 3.531424 35 H 6.800917 8.063124 8.378449 7.512701 6.140757 36 H 2.911768 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094458 8.717534 7.434476 6.438744 42 H 11.895450 12.902689 12.743284 11.538726 10.407951 43 H 10.986010 12.145942 12.257745 11.220832 9.958784 44 H 6.703893 7.875581 8.210820 7.454214 6.206380 45 H 5.301615 6.350087 6.570073 5.804475 4.638564 46 H 6.367068 7.341708 7.213387 6.059427 4.839717 47 H 6.751952 7.895608 8.041547 7.077697 5.777247 48 H 7.782838 8.869974 8.853383 7.735726 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156705 5.741498 6.295222 6.289761 33 H 3.372150 4.275018 4.701508 4.417211 3.537028 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259369 9.530757 9.937008 9.109770 37 H 8.321524 9.153158 10.512184 11.130697 10.464709 38 H 10.034537 10.649921 12.032399 12.830705 12.332760 39 H 8.115945 8.191271 9.489115 10.602114 10.550889 40 H 5.859804 6.114934 7.462983 8.459463 8.282732 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363591 5.229075 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760226 9.330520 8.029704 5.263586 5.198599 37 H 9.090244 9.370179 9.046072 5.700979 6.825396 38 H 10.980986 10.308041 10.831918 7.061981 8.935436 39 H 9.390446 8.351565 9.764955 4.975100 8.040534 40 H 7.078901 7.175838 7.736635 2.709715 5.586507 41 H 3.358034 5.072422 4.971983 3.152420 4.414308 42 H 3.376654 6.981793 5.190653 6.903739 5.944637 43 H 2.129093 6.970848 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549496 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388717 3.253963 46 H 4.352684 7.436748 6.379483 2.562862 3.053879 47 H 4.501120 8.583175 6.690098 3.850248 2.510662 48 H 3.199862 7.605615 5.764088 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846362 10.143831 7.368289 5.441940 42 H 10.992159 12.208851 13.901589 11.584589 9.481016 43 H 9.604299 11.088604 13.058005 11.499188 9.193496 44 H 5.524518 6.708726 8.680317 7.995904 5.790333 45 H 4.823547 5.486649 7.197585 6.331392 4.286185 46 H 5.803044 6.808354 8.363357 6.282976 3.964122 47 H 5.430700 6.943146 8.821890 7.489567 5.120610 48 H 6.718802 8.075276 9.859765 7.988807 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187960 4.650317 4.327082 47 H 4.724577 6.817896 6.074931 4.769785 4.903829 48 H 3.318896 5.105519 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458001415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059595713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3199 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2565 2453. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000248 0.000003449 0.000000953 2 9 0.000002065 0.000003039 0.000001377 3 9 -0.000001130 -0.000000825 -0.000000499 4 8 -0.000000578 -0.000000717 -0.000000351 5 7 0.000003164 -0.000000726 0.000000403 6 7 0.000002959 -0.000002281 0.000000013 7 7 0.000004794 -0.000001800 0.000000573 8 7 -0.000001184 0.000000695 0.000000129 9 7 -0.000003055 -0.000005424 -0.000002369 10 6 0.000003944 -0.000003001 0.000000029 11 6 0.000004106 -0.000000326 0.000000886 12 6 0.000001947 0.000000316 0.000000560 13 6 0.000000319 0.000000553 0.000000263 14 6 -0.000000636 0.000002113 0.000000473 15 6 -0.000002305 0.000002389 0.000000187 16 6 -0.000000319 0.000001807 0.000000581 17 6 -0.000000406 0.000002180 0.000000590 18 6 -0.000000744 0.000000798 -0.000000311 19 6 -0.000002450 -0.000004572 -0.000001729 20 6 -0.000001387 -0.000000543 -0.000000495 21 6 -0.000001043 -0.000000601 -0.000000485 22 6 -0.000001445 -0.000001873 -0.000000847 23 6 -0.000002258 -0.000003066 -0.000001524 24 6 -0.000002538 -0.000003073 -0.000001518 25 6 -0.000002199 -0.000001765 -0.000001023 26 6 0.000000423 0.000000840 0.000000367 27 6 -0.000000358 -0.000000118 -0.000000217 28 6 -0.000000378 0.000000121 0.000000045 29 6 0.000000554 0.000001304 0.000000499 30 6 0.000001368 0.000002304 0.000000899 31 6 0.000001149 0.000002110 0.000000918 32 1 0.000004193 -0.000004149 -0.000000280 33 1 0.000004416 0.000000717 0.000001240 34 1 -0.000000835 -0.000000728 -0.000000407 35 1 0.000000034 0.000003197 0.000000928 36 1 -0.000000342 0.000002630 0.000000746 37 1 -0.000000422 0.000000331 0.000000026 38 1 -0.000001156 -0.000001914 -0.000000796 39 1 -0.000003143 -0.000004043 -0.000001902 40 1 -0.000002407 -0.000001775 -0.000001044 41 1 -0.000001123 -0.000001038 -0.000000570 42 1 0.000000549 0.000001464 0.000000569 43 1 0.000002032 0.000003239 0.000001427 44 1 0.000002532 0.000001530 0.000001015 45 1 0.000001890 -0.000000045 0.000000434 46 1 -0.000003006 0.000001322 -0.000000293 47 1 -0.000002981 0.000003374 0.000000323 48 1 -0.000002363 0.000002583 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001875 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 0.000000047 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= -4.27D-11 DEPred=-4.40D-12 R= 9.71D+00 Trust test= 9.71D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00123 0.00210 0.00305 0.00348 0.00657 Eigenvalues --- 0.00869 0.01168 0.01428 0.01693 0.01800 Eigenvalues --- 0.01866 0.01892 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02383 0.02532 Eigenvalues --- 0.02677 0.02770 0.03780 0.03837 0.04607 Eigenvalues --- 0.05008 0.05104 0.05436 0.05463 0.05590 Eigenvalues --- 0.05712 0.05958 0.06155 0.06531 0.06914 Eigenvalues --- 0.07810 0.08087 0.08228 0.09653 0.12915 Eigenvalues --- 0.15075 0.15589 0.15907 0.15917 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16024 Eigenvalues --- 0.16054 0.16099 0.16217 0.16665 0.17515 Eigenvalues --- 0.19187 0.19403 0.21571 0.22050 0.22261 Eigenvalues --- 0.22867 0.22929 0.23342 0.23877 0.24303 Eigenvalues --- 0.24613 0.24851 0.24982 0.24999 0.25124 Eigenvalues --- 0.25357 0.25762 0.26027 0.26335 0.27254 Eigenvalues --- 0.29579 0.30408 0.30765 0.31743 0.32601 Eigenvalues --- 0.33650 0.34226 0.34671 0.34964 0.35048 Eigenvalues --- 0.35097 0.35220 0.35351 0.35865 0.35951 Eigenvalues --- 0.35995 0.36019 0.36041 0.36083 0.36197 Eigenvalues --- 0.36480 0.36502 0.36645 0.37168 0.38610 Eigenvalues --- 0.39439 0.40766 0.41681 0.42878 0.43304 Eigenvalues --- 0.43460 0.44115 0.46141 0.46286 0.47117 Eigenvalues --- 0.47278 0.47493 0.48078 0.48281 0.48538 Eigenvalues --- 0.48947 0.50008 0.50343 0.52005 0.52809 Eigenvalues --- 0.53592 0.53950 0.55103 0.56047 0.60732 Eigenvalues --- 0.64100 0.67757 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.41605107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27032 0.72968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.561997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099833 6.702086 2 9 0 -1.709366 11.024750 3.033185 3 9 0 2.316040 9.186771 -0.080005 4 8 0 1.179733 8.318067 4.482417 5 7 0 1.080728 11.283612 4.984205 6 7 0 2.361062 11.070226 5.349726 7 7 0 2.169869 13.016206 4.216800 8 7 0 -0.477956 7.325379 6.511307 9 7 0 3.571157 4.011327 12.033613 10 6 0 2.970085 12.136227 4.868185 11 6 0 0.988198 12.440465 4.307637 12 6 0 0.046272 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315259 4.392888 15 6 0 -1.255333 7.085047 3.484848 16 6 0 -1.424482 7.891938 5.821394 17 6 0 -2.169794 7.374140 8.069785 18 6 0 -0.875850 7.028295 7.794872 19 6 0 2.817530 4.523248 11.316922 20 6 0 0.070060 6.386976 8.713327 21 6 0 -0.202993 6.285340 10.081249 22 6 0 0.691512 5.673562 10.937462 23 6 0 1.888502 5.153237 10.435202 24 6 0 2.174769 5.253236 9.071251 25 6 0 1.270559 5.864720 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312076 9.638365 0.689189 29 6 0 0.412576 10.539323 0.150877 30 6 0 -0.617435 11.000300 0.958850 31 6 0 -0.707421 10.540681 2.257241 32 1 0 4.028819 12.286895 4.998394 33 1 0 0.053864 12.812394 3.921333 34 1 0 1.008403 7.866708 5.325720 35 1 0 -2.084546 8.968644 4.122045 36 1 0 -2.727067 7.230021 8.978976 37 1 0 -1.115767 6.699125 10.485754 38 1 0 0.474522 5.601349 11.993165 39 1 0 3.099684 4.850720 8.684568 40 1 0 1.485484 5.937179 7.167393 41 1 0 1.940653 8.479202 2.377243 42 1 0 0.521422 10.872239 -0.870347 43 1 0 -1.345851 11.710575 0.596882 44 1 0 -0.908383 10.830185 5.203848 45 1 0 0.195543 9.918135 6.240521 46 1 0 -0.401531 6.452383 3.719465 47 1 0 -2.168101 6.508999 3.625464 48 1 0 -1.191322 7.382895 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841161 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380020 3.414398 5.618626 3.009327 0.000000 6 N 6.192352 4.683675 5.747296 3.118035 1.348478 7 N 7.487641 4.518330 5.757471 4.808683 2.185639 8 N 2.551289 5.224849 7.397066 2.801741 4.519862 9 N 9.329232 12.572976 13.232546 9.015957 10.429886 10 C 7.357280 5.147802 5.797555 4.234681 2.076074 11 C 6.301044 3.302322 5.621485 4.130545 1.343359 12 C 3.965789 2.907140 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493365 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237491 9.477732 4.997953 5.947325 18 C 2.538716 6.272166 8.767033 4.106250 5.462213 19 C 8.172785 11.462226 12.324361 7.987083 9.424559 20 C 3.975968 7.545815 9.497682 4.781326 6.237375 21 C 4.689598 8.625913 10.863466 6.114804 7.253311 22 C 6.060854 9.842613 11.677599 6.992809 8.189348 23 C 6.749918 10.109856 11.270394 6.778949 8.243019 24 C 6.283564 9.211684 9.961834 5.607199 7.366567 25 C 4.971301 7.901900 9.003827 4.474271 6.315869 26 C 5.201637 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736385 3.611922 2.346460 4.927956 4.935733 30 C 6.827429 2.344307 3.601858 4.779091 4.378071 31 C 5.525194 1.356578 4.054270 3.667802 3.344511 32 H 8.274145 6.195307 6.191488 4.912751 3.114164 33 H 6.218857 2.663354 5.854339 4.667051 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126578 10.551157 6.055243 6.847561 37 H 4.412084 8.637371 11.384241 6.627997 7.490605 38 H 6.755334 10.698780 12.728231 8.018055 9.043291 39 H 7.106303 9.653173 9.809851 5.776399 7.690967 40 H 4.913045 7.292607 7.985891 3.601556 5.789170 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895577 43 H 7.261583 2.556965 4.498578 5.743262 5.031817 44 H 3.697501 2.321897 6.404437 3.345359 2.051927 45 H 3.620786 3.891051 6.706747 2.572892 2.055824 46 H 4.226024 4.804992 5.412766 2.561887 5.209360 47 H 3.540343 4.577471 6.403787 3.900652 5.932791 48 H 4.648120 3.726062 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682908 0.000000 9 N 9.796261 12.006416 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849822 0.000000 11 C 2.201876 1.317602 5.759330 11.722318 2.081982 12 C 2.438211 3.586494 3.289154 9.915024 3.465775 13 C 3.204468 4.416958 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695413 6.888135 3.133931 10.287086 6.729205 16 C 4.965312 6.461595 1.301107 8.866071 6.183431 17 C 6.448909 8.093892 2.300771 7.744609 7.703640 18 C 5.726565 7.611444 1.376269 6.844333 7.031905 19 C 8.870102 11.088802 6.465764 1.159165 9.978323 20 C 6.204461 8.280981 2.455568 5.378261 7.499943 21 C 7.201168 9.237250 3.728508 4.819447 8.454427 22 C 7.945702 10.063164 4.866930 3.500989 9.153910 23 C 7.816402 10.028658 5.071024 2.586543 8.995757 24 C 6.908098 9.155841 4.228953 3.502546 8.103941 25 C 6.045012 8.246340 2.849687 4.821681 7.312657 26 C 3.639747 4.166816 4.413382 11.320059 4.272196 27 C 4.019919 4.535686 5.173060 11.537774 4.481427 28 C 4.987103 4.958796 6.515457 12.863241 5.143181 29 C 5.577319 5.074915 7.181752 13.920876 5.598567 30 C 5.306235 4.737846 6.659900 13.749197 5.426189 31 C 4.388561 4.271638 5.337405 12.510641 4.784019 32 H 2.094071 2.144406 6.871432 10.871467 1.077299 33 H 3.224688 2.146233 6.090823 12.475544 3.139757 34 H 3.477469 5.394074 1.976846 8.150307 4.720839 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335372 8.951996 3.340207 7.704442 8.568955 37 H 7.587730 9.486870 4.073724 5.620265 8.821188 38 H 8.809252 10.877783 5.824969 3.481229 9.984879 39 H 7.095702 9.354179 4.862768 3.484676 8.225581 40 H 5.515317 7.699806 2.492518 5.633741 6.776326 41 H 3.965577 4.901114 4.926608 10.764104 4.542945 42 H 6.489436 5.761340 8.250320 14.929340 6.365875 43 H 6.061417 5.212366 7.413744 14.637424 6.087077 44 H 3.281489 3.902382 3.765420 10.639962 4.106206 45 H 2.609655 4.194217 2.692454 8.935606 3.808060 46 H 5.622645 7.067051 2.926148 9.532369 6.707714 47 H 6.655163 7.842921 3.442551 10.482100 7.720817 48 H 5.889253 6.796278 4.133893 11.228947 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056509 4.643594 4.773663 3.904012 4.684171 18 C 6.702766 4.262984 4.240912 3.657029 4.327069 19 C 10.731209 8.840055 8.887353 8.883169 9.191975 20 C 7.543064 5.242807 5.253157 4.913392 5.438838 21 C 8.522857 6.303619 6.508270 6.130715 6.727514 22 C 9.478058 7.376861 7.568555 7.321246 7.830961 23 C 9.563540 7.551224 7.590090 7.509483 7.869118 24 C 8.703805 6.694710 6.549651 6.559681 6.806543 25 C 7.658341 5.494614 5.295490 5.201496 5.506305 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574575 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384748 3.832076 4.405577 4.702848 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638068 7.567847 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685739 2.629673 1.919822 2.489251 3.020646 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922962 5.584510 5.823653 4.937167 5.689679 37 H 8.692456 6.476422 6.810665 6.305110 7.012924 38 H 10.300714 8.246721 8.533928 8.253623 8.808247 39 H 9.012221 7.143667 6.881388 7.027708 7.141112 40 H 7.121673 4.993656 4.564460 4.567912 4.731894 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038825 43 H 4.444123 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690187 9.049161 31 C 4.498133 6.778730 6.559770 11.432961 7.716138 32 H 7.052054 8.484775 7.715500 10.082918 8.017577 33 H 5.477830 7.192282 7.023138 11.447381 8.015576 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157503 5.874777 4.619336 2.667608 3.396989 40 H 3.755089 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970221 9.581977 13.932384 10.590945 43 H 6.471762 8.679160 8.599750 13.561366 9.809290 44 H 3.046477 4.663583 4.600960 9.540942 5.745947 45 H 2.627855 3.925931 3.451821 7.858083 4.312725 46 H 2.745332 4.785569 4.143137 8.473798 5.016505 47 H 2.699556 4.527743 4.395855 9.378606 5.559730 48 H 3.427598 5.714351 5.376028 10.151410 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055813 9.006737 7.895917 6.684607 27 C 8.710162 9.624338 9.379916 8.153301 7.059977 28 C 10.087071 11.005993 10.743995 9.499082 8.426173 29 C 10.820702 11.836548 11.702805 10.517657 9.367347 30 C 10.277196 11.386842 11.413550 10.326480 9.094314 31 C 8.920620 10.049482 10.131259 9.093669 7.833726 32 H 8.930974 9.494542 9.221113 8.336548 7.697428 33 H 8.978472 10.029735 10.220522 9.389396 8.261648 34 H 5.155896 6.033404 5.851864 4.713772 3.531416 35 H 6.800917 8.063125 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717538 7.434474 6.438741 42 H 11.895456 12.902695 12.743286 11.538723 10.407947 43 H 10.986014 12.145944 12.257743 11.220825 9.958778 44 H 6.703897 7.875580 8.210808 7.454193 6.206360 45 H 5.301624 6.350090 6.570062 5.804451 4.638539 46 H 6.367072 7.341715 7.213401 6.059445 4.839735 47 H 6.751950 7.895610 8.041558 7.077716 5.777266 48 H 7.782841 8.869979 8.853393 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156696 5.741485 6.295208 6.289748 33 H 3.372159 4.275032 4.701522 4.417224 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109773 37 H 8.321535 9.153170 10.512196 11.130708 10.464719 38 H 10.034545 10.649931 12.032409 12.830714 12.332767 39 H 8.115934 8.191263 9.489109 10.602106 10.550878 40 H 5.859791 6.114923 7.462974 8.459454 8.282721 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359914 3.613784 4.719058 5.486408 5.324580 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744141 0.000000 33 H 2.917093 4.151683 0.000000 34 H 4.416984 5.363591 5.229078 0.000000 35 H 2.800940 7.010850 4.403124 3.497061 0.000000 36 H 7.760229 9.330541 8.029708 5.263591 5.198598 37 H 9.090254 9.370222 9.046088 5.700992 6.825397 38 H 10.980993 10.308073 10.831924 7.061990 8.935437 39 H 9.390433 8.351519 9.764921 4.975088 8.040532 40 H 7.078888 7.175793 7.736602 2.709695 5.586505 41 H 3.358034 5.072416 4.971996 3.152421 4.414308 42 H 3.376654 6.981777 5.190666 6.903739 5.944638 43 H 2.129093 6.970834 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253964 46 H 4.352683 7.436746 6.379488 2.562866 3.053879 47 H 4.501120 8.583173 6.690101 3.850250 2.510663 48 H 3.199862 7.605611 5.764094 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846374 10.143842 7.368283 5.441930 42 H 10.992160 12.208862 13.901598 11.584582 9.481007 43 H 9.604302 11.088614 13.058011 11.499176 9.193485 44 H 5.524526 6.708741 8.680322 7.995875 5.790304 45 H 4.823561 5.486671 7.197595 6.331358 4.286146 46 H 5.803041 6.808354 8.363362 6.282999 3.964147 47 H 5.430691 6.943136 8.821888 7.489592 5.120637 48 H 6.718797 8.075274 9.859769 7.988825 5.621849 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318897 5.105519 4.706290 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457772885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059367198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000000 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2551 486. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000009 0.000003410 0.000001007 2 9 0.000002088 0.000003003 0.000001352 3 9 -0.000001109 -0.000000834 -0.000000513 4 8 -0.000000570 -0.000000724 -0.000000342 5 7 0.000002985 -0.000000727 0.000000485 6 7 0.000002876 -0.000002332 -0.000000019 7 7 0.000004768 -0.000001795 0.000000566 8 7 -0.000000986 0.000000657 -0.000000067 9 7 -0.000002986 -0.000005491 -0.000002306 10 6 0.000004010 -0.000002854 0.000000036 11 6 0.000004168 -0.000000504 0.000000819 12 6 0.000002018 0.000000403 0.000000561 13 6 0.000000272 0.000000667 0.000000233 14 6 -0.000000589 0.000002133 0.000000492 15 6 -0.000002349 0.000002366 0.000000162 16 6 -0.000000702 0.000001979 0.000000363 17 6 -0.000000427 0.000002216 0.000000532 18 6 -0.000000997 0.000000759 0.000000137 19 6 -0.000002570 -0.000004471 -0.000001850 20 6 -0.000001362 -0.000000554 -0.000000461 21 6 -0.000001000 -0.000000593 -0.000000447 22 6 -0.000001488 -0.000001828 -0.000000864 23 6 -0.000002241 -0.000003100 -0.000001431 24 6 -0.000002545 -0.000003094 -0.000001565 25 6 -0.000002165 -0.000001811 -0.000001015 26 6 0.000000351 0.000000898 0.000000324 27 6 -0.000000458 -0.000000098 -0.000000080 28 6 -0.000000333 0.000000134 -0.000000060 29 6 0.000000505 0.000001331 0.000000509 30 6 0.000001315 0.000002285 0.000001032 31 6 0.000001276 0.000002021 0.000000880 32 1 0.000004208 -0.000004157 -0.000000259 33 1 0.000004465 0.000000732 0.000001239 34 1 -0.000000805 -0.000000743 -0.000000404 35 1 0.000000067 0.000003144 0.000000951 36 1 -0.000000281 0.000002615 0.000000690 37 1 -0.000000385 0.000000358 0.000000016 38 1 -0.000001137 -0.000001890 -0.000000814 39 1 -0.000003143 -0.000004076 -0.000001912 40 1 -0.000002410 -0.000001797 -0.000001088 41 1 -0.000001096 -0.000001047 -0.000000559 42 1 0.000000563 0.000001460 0.000000551 43 1 0.000002033 0.000003232 0.000001415 44 1 0.000002594 0.000001499 0.000001038 45 1 0.000001882 -0.000000048 0.000000419 46 1 -0.000002992 0.000001311 -0.000000298 47 1 -0.000002959 0.000003388 0.000000322 48 1 -0.000002350 0.000002565 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001875 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 0.000000020 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= 6.50D-11 DEPred=-1.56D-11 R=-4.16D+00 Trust test=-4.16D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00223 0.00289 0.00348 0.00651 Eigenvalues --- 0.00866 0.01165 0.01428 0.01692 0.01800 Eigenvalues --- 0.01863 0.01884 0.01944 0.02115 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02240 Eigenvalues --- 0.02253 0.02260 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02379 0.02516 Eigenvalues --- 0.02665 0.02731 0.03783 0.03836 0.04600 Eigenvalues --- 0.04989 0.05078 0.05405 0.05447 0.05587 Eigenvalues --- 0.05712 0.05967 0.05990 0.06531 0.06830 Eigenvalues --- 0.07795 0.07917 0.08241 0.09627 0.12902 Eigenvalues --- 0.14871 0.15587 0.15894 0.15913 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16050 0.16102 0.16211 0.16661 0.17520 Eigenvalues --- 0.19162 0.19399 0.21497 0.22048 0.22299 Eigenvalues --- 0.22885 0.22899 0.23298 0.23876 0.24295 Eigenvalues --- 0.24612 0.24867 0.24992 0.24995 0.25119 Eigenvalues --- 0.25326 0.25751 0.26031 0.26222 0.27265 Eigenvalues --- 0.29581 0.30370 0.30767 0.31489 0.32577 Eigenvalues --- 0.33625 0.34294 0.34637 0.34963 0.35042 Eigenvalues --- 0.35086 0.35213 0.35348 0.35862 0.35952 Eigenvalues --- 0.35988 0.36011 0.36039 0.36079 0.36192 Eigenvalues --- 0.36475 0.36503 0.36663 0.37132 0.38620 Eigenvalues --- 0.39455 0.40708 0.41607 0.42872 0.43243 Eigenvalues --- 0.43448 0.44030 0.46135 0.46301 0.47018 Eigenvalues --- 0.47267 0.47480 0.47889 0.48283 0.48497 Eigenvalues --- 0.48929 0.49729 0.50415 0.51982 0.52648 Eigenvalues --- 0.53591 0.53924 0.55071 0.56062 0.60754 Eigenvalues --- 0.63885 0.67755 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.30154252D-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= 1.93110318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 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-0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000024 0.000004 NO Predicted change in Energy=-5.477840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099848 6.702090 2 9 0 -1.709373 11.024740 3.033177 3 9 0 2.316053 9.186780 -0.079998 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080716 11.283620 4.984208 6 7 0 2.361048 11.070242 5.349739 7 7 0 2.169853 13.016216 4.216803 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571150 4.011303 12.033604 10 6 0 2.970069 12.136244 4.868198 11 6 0 0.988185 12.440469 4.307633 12 6 0 0.046263 10.312487 5.238150 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255320 7.085041 3.484850 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169786 7.374155 8.069789 18 6 0 -0.875846 7.028298 7.794872 19 6 0 2.817525 4.523229 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202972 6.285374 10.081253 22 6 0 0.691530 5.673590 10.937465 23 6 0 1.888499 5.153225 10.435197 24 6 0 2.174748 5.253189 9.071239 25 6 0 1.270541 5.864680 8.222988 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219088 9.180644 1.990401 28 6 0 1.312085 9.638370 0.689193 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707423 10.540676 2.257238 32 1 0 4.028801 12.286919 4.998415 33 1 0 0.053852 12.812391 3.921320 34 1 0 1.008406 7.866714 5.325723 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727056 7.230042 8.978983 37 1 0 -1.115729 6.699192 10.485765 38 1 0 0.474555 5.601404 11.993173 39 1 0 3.099647 4.850642 8.684550 40 1 0 1.485450 5.937113 7.167378 41 1 0 1.940663 8.479212 2.377250 42 1 0 0.521428 10.872237 -0.870347 43 1 0 -1.345854 11.710563 0.596875 44 1 0 -0.908395 10.830184 5.203843 45 1 0 0.195532 9.918140 6.240521 46 1 0 -0.401515 6.452381 3.719473 47 1 0 -2.168086 6.508988 3.625462 48 1 0 -1.191304 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380001 3.414401 5.618627 3.009326 0.000000 6 N 6.192332 4.683679 5.747303 3.118036 1.348478 7 N 7.487622 4.518333 5.757469 4.808680 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329232 12.572983 13.232542 9.015957 10.429901 10 C 7.357260 5.147807 5.797561 4.234681 2.076074 11 C 6.301026 3.302324 5.621479 4.130541 1.343359 12 C 3.965772 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947309 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324357 7.987083 9.424572 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625904 10.863456 6.114791 7.253288 22 C 6.060854 9.842607 11.677588 6.992798 8.189333 23 C 6.749917 10.109860 11.270390 6.778949 8.243030 24 C 6.283562 9.211698 9.961838 5.607211 7.366602 25 C 4.971299 7.901914 9.003833 4.474285 6.315904 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605164 29 C 7.736382 3.611921 2.346460 4.927956 4.935735 30 C 6.827424 2.344307 3.601858 4.779091 4.378074 31 C 5.525187 1.356578 4.054270 3.667802 3.344514 32 H 8.274124 6.195312 6.191498 4.912752 3.114164 33 H 6.218841 2.663353 5.854327 4.667046 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055237 6.847543 37 H 4.412085 8.637351 11.384224 6.627976 7.490559 38 H 6.755335 10.698768 12.728216 8.018039 9.043263 39 H 7.106301 9.653195 9.809863 5.776420 7.691022 40 H 4.913041 7.292631 7.985906 3.601587 5.789230 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031820 44 H 3.697482 2.321897 6.404437 3.345359 2.051927 45 H 3.620765 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209360 47 H 3.540361 4.577470 6.403788 3.900653 5.932791 48 H 4.648130 3.726064 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796276 12.006435 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849839 0.000000 11 C 2.201876 1.317602 5.759334 11.722336 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093876 2.300771 7.744608 7.703622 18 C 5.726558 7.611440 1.376269 6.844332 7.031898 19 C 8.870115 11.088818 6.465763 1.159165 9.978338 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201138 9.237225 3.728506 4.819447 8.454397 22 C 7.945680 10.063146 4.866928 3.500990 9.153887 23 C 7.816411 10.028670 5.071023 2.586543 8.995768 24 C 6.908138 9.155881 4.228954 3.502546 8.103983 25 C 6.045051 8.246378 2.849688 4.821681 7.312696 26 C 3.639752 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173060 11.537772 4.481431 28 C 4.987111 4.958795 6.515457 12.863239 5.143187 29 C 5.577326 5.074916 7.181752 13.920876 5.598574 30 C 5.306241 4.737848 6.659901 13.749200 5.426196 31 C 4.388566 4.271640 5.337406 12.510645 4.784025 32 H 2.094071 2.144407 6.871435 10.871483 1.077299 33 H 3.224688 2.146233 6.090829 12.475563 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335349 8.951977 3.340207 7.704440 8.568933 37 H 7.587675 9.486818 4.073720 5.620266 8.821130 38 H 8.809215 10.877748 5.824966 3.481229 9.984838 39 H 7.095767 9.354244 4.862770 3.484676 8.225651 40 H 5.515387 7.699870 2.492521 5.633741 6.776397 41 H 3.965582 4.901110 4.926607 10.764101 4.542948 42 H 6.489444 5.761341 8.250320 14.929339 6.365882 43 H 6.061423 5.212370 7.413745 14.637428 6.087084 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622647 7.067051 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889256 6.796278 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056496 4.643582 4.773657 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327067 19 C 10.731225 8.840067 8.887356 8.883167 9.191963 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522836 6.303603 6.508259 6.130712 6.727514 22 C 9.478045 7.376851 7.568547 7.321243 7.830957 23 C 9.563552 7.551233 7.590092 7.509480 7.869106 24 C 8.703842 6.694738 6.549664 6.559680 6.806525 25 C 7.658376 5.494643 5.295504 5.201496 5.506287 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793193 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922946 5.584496 5.823647 4.937168 5.689686 37 H 8.692412 6.476387 6.810644 6.305105 7.012929 38 H 10.300687 8.246701 8.533915 8.253619 8.808246 39 H 9.012277 7.143709 6.881409 7.027709 7.141089 40 H 7.121731 4.993704 4.564487 4.567914 4.731868 41 H 4.508342 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266964 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432964 7.716138 32 H 7.052052 8.484756 7.715493 10.082932 8.017575 33 H 5.477828 7.192271 7.023138 11.447397 8.015581 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929823 42 H 7.579454 9.970218 9.581976 13.932383 10.590943 43 H 6.471760 8.679156 8.599748 13.561370 9.809290 44 H 3.046475 4.663571 4.600959 9.540954 5.745951 45 H 2.627852 3.925915 3.451817 7.858096 4.312729 46 H 2.745332 4.785572 4.143133 8.473781 5.016496 47 H 2.699557 4.527754 4.395855 9.378592 5.559725 48 H 3.427598 5.714356 5.376025 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710151 9.624328 9.379914 8.153309 7.059985 28 C 10.087060 11.005983 10.743993 9.499089 8.426181 29 C 10.820692 11.836539 11.702804 10.517666 9.367355 30 C 10.277186 11.386835 11.413551 10.326491 9.094324 31 C 8.920610 10.049475 10.131261 9.093681 7.833738 32 H 8.930940 9.494515 9.221122 8.336592 7.697469 33 H 8.978456 10.029726 10.220535 9.389429 8.261680 34 H 5.155884 6.033394 5.851863 4.713783 3.531429 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292151 9.094456 8.717535 7.434480 6.438749 42 H 11.895446 12.902686 12.743285 11.538730 10.407955 43 H 10.986005 12.145937 12.257745 11.220836 9.958789 44 H 6.703883 7.875573 8.210819 7.454220 6.206386 45 H 5.301605 6.350079 6.570073 5.804483 4.638572 46 H 6.367069 7.341708 7.213385 6.059422 4.839712 47 H 6.751956 7.895611 8.041546 7.077691 5.777242 48 H 7.782839 8.869975 8.853381 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741495 6.295218 6.289757 33 H 3.372152 4.275022 4.701511 4.417214 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235223 8.259369 9.530757 9.937007 9.109768 37 H 8.321515 9.153151 10.512177 11.130689 10.464700 38 H 10.034531 10.649916 12.032394 12.830700 12.332754 39 H 8.115953 8.191278 9.489123 10.602122 10.550896 40 H 5.859814 6.114943 7.462992 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800939 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330516 8.029696 5.263586 5.198599 37 H 9.090235 9.370160 9.046051 5.700972 6.825393 38 H 10.980980 10.308027 10.831903 7.061976 8.935435 39 H 9.390453 8.351595 9.764971 4.975107 8.040536 40 H 7.078910 7.175868 7.736654 2.709727 5.586509 41 H 3.358034 5.072421 4.971986 3.152420 4.414308 42 H 3.376654 6.981788 5.190655 6.903739 5.944637 43 H 2.129093 6.970844 3.771623 6.532973 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388717 3.253964 46 H 4.352685 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850248 2.510662 48 H 3.199863 7.605614 5.764090 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689149 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846356 10.143826 7.368297 5.441949 42 H 10.992158 12.208844 13.901584 11.584597 9.481024 43 H 9.604297 11.088595 13.057999 11.499195 9.193505 44 H 5.524512 6.708709 8.680305 7.995914 5.790346 45 H 4.823542 5.486631 7.197573 6.331405 4.286202 46 H 5.803046 6.808357 8.363359 6.282969 3.964113 47 H 5.430704 6.943154 8.821895 7.489559 5.120599 48 H 6.718804 8.075277 9.859767 7.988803 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650316 4.327082 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458707427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060301714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000137 0.000003396 0.000000987 2 9 0.000002065 0.000003025 0.000001363 3 9 -0.000001111 -0.000000832 -0.000000511 4 8 -0.000000552 -0.000000715 -0.000000364 5 7 0.000003186 -0.000000733 0.000000372 6 7 0.000002909 -0.000002265 0.000000050 7 7 0.000004846 -0.000001797 0.000000519 8 7 -0.000001091 0.000000678 -0.000000042 9 7 -0.000003026 -0.000005452 -0.000002342 10 6 0.000003952 -0.000002986 0.000000057 11 6 0.000004056 -0.000000382 0.000000927 12 6 0.000001969 0.000000344 0.000000562 13 6 0.000000272 0.000000587 0.000000237 14 6 -0.000000638 0.000002104 0.000000486 15 6 -0.000002325 0.000002392 0.000000177 16 6 -0.000000436 0.000001893 0.000000540 17 6 -0.000000488 0.000002232 0.000000561 18 6 -0.000000869 0.000000810 -0.000000132 19 6 -0.000002588 -0.000004469 -0.000001863 20 6 -0.000001351 -0.000000566 -0.000000486 21 6 -0.000001039 -0.000000608 -0.000000389 22 6 -0.000001384 -0.000001901 -0.000000878 23 6 -0.000002220 -0.000003100 -0.000001476 24 6 -0.000002531 -0.000003095 -0.000001422 25 6 -0.000002135 -0.000001799 -0.000001040 26 6 0.000000426 0.000000833 0.000000372 27 6 -0.000000376 -0.000000110 -0.000000191 28 6 -0.000000382 0.000000124 0.000000058 29 6 0.000000552 0.000001304 0.000000481 30 6 0.000001348 0.000002310 0.000000914 31 6 0.000001171 0.000002101 0.000000940 32 1 0.000004195 -0.000004151 -0.000000278 33 1 0.000004408 0.000000731 0.000001225 34 1 -0.000000824 -0.000000753 -0.000000388 35 1 0.000000049 0.000003173 0.000000940 36 1 -0.000000321 0.000002634 0.000000725 37 1 -0.000000413 0.000000332 0.000000017 38 1 -0.000001163 -0.000001898 -0.000000820 39 1 -0.000003165 -0.000004042 -0.000001918 40 1 -0.000002410 -0.000001775 -0.000001073 41 1 -0.000001117 -0.000001039 -0.000000576 42 1 0.000000547 0.000001464 0.000000564 43 1 0.000002029 0.000003238 0.000001420 44 1 0.000002552 0.000001534 0.000001026 45 1 0.000001889 -0.000000039 0.000000424 46 1 -0.000002998 0.000001313 -0.000000293 47 1 -0.000002968 0.000003379 0.000000320 48 1 -0.000002364 0.000002576 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001875 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 0.000000027 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= -3.91D-11 DEPred=-5.48D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00210 0.00298 0.00347 0.00653 Eigenvalues --- 0.00869 0.01167 0.01430 0.01692 0.01801 Eigenvalues --- 0.01865 0.01889 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02243 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02382 0.02524 Eigenvalues --- 0.02670 0.02748 0.03782 0.03837 0.04606 Eigenvalues --- 0.05005 0.05091 0.05424 0.05453 0.05587 Eigenvalues --- 0.05712 0.05932 0.06016 0.06529 0.06885 Eigenvalues --- 0.07804 0.08114 0.08234 0.09629 0.12908 Eigenvalues --- 0.14973 0.15577 0.15903 0.15916 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16025 Eigenvalues --- 0.16053 0.16100 0.16217 0.16667 0.17506 Eigenvalues --- 0.19174 0.19389 0.21519 0.22048 0.22279 Eigenvalues --- 0.22883 0.22921 0.23325 0.23873 0.24304 Eigenvalues --- 0.24607 0.24859 0.24985 0.24998 0.25130 Eigenvalues --- 0.25332 0.25761 0.26051 0.26260 0.27243 Eigenvalues --- 0.29570 0.30409 0.30765 0.31625 0.32623 Eigenvalues --- 0.33587 0.34231 0.34674 0.34963 0.35044 Eigenvalues --- 0.35089 0.35217 0.35351 0.35865 0.35952 Eigenvalues --- 0.35990 0.36012 0.36040 0.36081 0.36201 Eigenvalues --- 0.36477 0.36503 0.36649 0.37151 0.38608 Eigenvalues --- 0.39444 0.40704 0.41654 0.42875 0.43289 Eigenvalues --- 0.43455 0.44093 0.46139 0.46286 0.47057 Eigenvalues --- 0.47275 0.47468 0.47907 0.48284 0.48529 Eigenvalues --- 0.48943 0.49811 0.50388 0.52023 0.52725 Eigenvalues --- 0.53591 0.53934 0.55100 0.56055 0.60747 Eigenvalues --- 0.64008 0.67760 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.57478424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70293816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13358 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00001 -0.00001 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00001 -0.00001 -0.87094 D7 -2.95283 -0.00000 0.00000 -0.00001 -0.00001 -2.95284 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D11 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 0.00000 0.00000 -3.07246 D13 0.08080 -0.00000 0.00000 -0.00000 -0.00000 0.08080 D14 -1.36252 0.00000 0.00000 0.00001 0.00001 -1.36251 D15 2.78243 0.00000 0.00000 0.00001 0.00001 2.78245 D16 0.73453 0.00000 0.00000 0.00001 0.00001 0.73455 D17 1.69333 0.00000 0.00000 0.00002 0.00002 1.69334 D18 -0.44491 0.00000 0.00000 0.00002 0.00002 -0.44489 D19 -2.49281 0.00000 0.00000 0.00002 0.00002 -2.49279 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D24 0.00609 -0.00000 0.00000 -0.00000 -0.00000 0.00609 D25 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D26 -0.00589 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D27 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.13965 0.00000 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0.00000 -0.00000 -0.00000 3.13800 D85 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 -0.00000 0.00000 -0.00000 -0.00000 -3.12215 D88 0.01181 -0.00000 0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D92 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D95 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D97 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000041 0.000004 NO Predicted change in Energy=-1.318688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901370 8.099815 6.702079 2 9 0 -1.709359 11.024758 3.033193 3 9 0 2.316031 9.186768 -0.080011 4 8 0 1.179729 8.318056 4.482410 5 7 0 1.080738 11.283603 4.984203 6 7 0 2.361075 11.070209 5.349709 7 7 0 2.169878 13.016199 4.216802 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571163 4.011353 12.033625 10 6 0 2.970097 12.136211 4.868170 11 6 0 0.988205 12.440463 4.307648 12 6 0 0.046281 10.312477 5.238152 13 6 0 0.063993 9.133618 4.235429 14 6 0 -1.255446 8.315260 4.392888 15 6 0 -1.255346 7.085052 3.484844 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169801 7.374124 8.069779 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817534 4.523267 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203007 6.285321 10.081246 22 6 0 0.691500 5.673549 10.937461 23 6 0 1.888504 5.153250 10.435208 24 6 0 2.174783 5.253268 9.071260 25 6 0 1.270571 5.864746 8.223005 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219076 9.180634 1.990393 28 6 0 1.312071 9.638365 0.689186 29 6 0 0.412574 10.539329 0.150879 30 6 0 -0.617433 11.000308 0.958856 31 6 0 -0.707418 10.540686 2.257246 32 1 0 4.028833 12.286874 4.998368 33 1 0 0.053868 12.812399 3.921357 34 1 0 1.008402 7.866700 5.325715 35 1 0 -2.084547 8.968650 4.122049 36 1 0 -2.727076 7.230001 8.978968 37 1 0 -1.115792 6.699085 10.485747 38 1 0 0.474501 5.601321 11.993161 39 1 0 3.099708 4.850772 8.684583 40 1 0 1.485505 5.937219 7.167403 41 1 0 1.940646 8.479193 2.377235 42 1 0 0.521419 10.872248 -0.870344 43 1 0 -1.345846 11.710588 0.596892 44 1 0 -0.908373 10.830182 5.203854 45 1 0 0.195554 9.918126 6.240521 46 1 0 -0.401545 6.452383 3.719456 47 1 0 -2.168116 6.509007 3.625461 48 1 0 -1.191337 7.382903 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215839 4.781374 0.000000 5 N 5.380036 3.414393 5.618624 3.009330 0.000000 6 N 6.192372 4.683667 5.747281 3.118033 1.348478 7 N 7.487656 4.518323 5.757474 4.808690 2.185639 8 N 2.551289 5.224847 7.397068 2.801740 4.519856 9 N 9.329233 12.572968 13.232553 9.015957 10.429870 10 C 7.357299 5.147793 5.797543 4.234683 2.076074 11 C 6.301057 3.302318 5.621495 4.130553 1.343359 12 C 3.965804 2.907139 5.890827 2.415277 1.441416 13 C 3.993306 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065320 5.789801 2.436821 3.823411 15 C 3.753631 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203545 7.105956 2.959118 4.298888 17 C 1.712432 6.237494 9.477734 4.997957 5.947336 18 C 2.538716 6.272165 8.767035 4.106252 5.462215 19 C 8.172785 11.462218 12.324367 7.987083 9.424545 20 C 3.975968 7.545811 9.497685 4.781328 6.237371 21 C 4.689597 8.625915 10.863475 6.114812 7.253321 22 C 6.060854 9.842613 11.677607 6.992815 8.189353 23 C 6.749918 10.109849 11.270399 6.778950 8.243007 24 C 6.283565 9.211673 9.961835 5.607192 7.366540 25 C 4.971302 7.901889 9.003827 4.474263 6.315844 26 C 5.201641 2.364701 3.614795 2.347822 2.873779 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605160 29 C 7.736387 3.611922 2.346460 4.927956 4.935729 30 C 6.827433 2.344307 3.601858 4.779091 4.378067 31 C 5.525199 1.356578 4.054270 3.667802 3.344507 32 H 8.274166 6.195296 6.191469 4.912751 3.114164 33 H 6.218866 2.663356 5.854359 4.667061 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842293 2.356683 6.088511 3.347929 4.015140 36 H 2.443599 7.126582 10.551159 6.055247 6.847575 37 H 4.412083 8.637380 11.384253 6.628011 7.490629 38 H 6.755333 10.698782 12.728242 8.018065 9.043304 39 H 7.106304 9.653157 9.809848 5.776386 7.690928 40 H 4.913047 7.292592 7.985885 3.601537 5.789130 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760335 4.498581 2.585749 5.967349 5.895573 43 H 7.261588 2.556965 4.498578 5.743262 5.031812 44 H 3.697515 2.321897 6.404438 3.345359 2.051926 45 H 3.620806 3.891051 6.706745 2.572893 2.055824 46 H 4.226015 4.804992 5.412766 2.561887 5.209361 47 H 3.540327 4.577472 6.403788 3.900652 5.932791 48 H 4.648110 3.726062 4.680296 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682904 0.000000 9 N 9.796249 12.006398 7.607506 0.000000 10 C 1.318768 1.356101 6.142725 10.849809 0.000000 11 C 2.201876 1.317602 5.759324 11.722299 2.081982 12 C 2.438211 3.586494 3.289148 9.915009 3.465775 13 C 3.204464 4.416960 2.956865 9.967432 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716710 15 C 5.695410 6.888137 3.133938 10.287101 6.729202 16 C 4.965316 6.461597 1.301107 8.866071 6.183434 17 C 6.448927 8.093903 2.300771 7.744609 7.703657 18 C 5.726572 7.611446 1.376269 6.844334 7.031911 19 C 8.870092 11.088787 6.465765 1.159165 9.978312 20 C 6.204462 8.280977 2.455568 5.378261 7.499944 21 C 7.201187 9.237262 3.728509 4.819447 8.454446 22 C 7.945715 10.063170 4.866931 3.500989 9.153923 23 C 7.816395 10.028645 5.071024 2.586543 8.995749 24 C 6.908072 9.155813 4.228953 3.502546 8.103913 25 C 6.044987 8.246315 2.849687 4.821681 7.312632 26 C 3.639737 4.166817 4.413381 11.320058 4.272189 27 C 4.019908 4.535690 5.173060 11.537776 4.481418 28 C 4.987089 4.958797 6.515458 12.863244 5.143169 29 C 5.577304 5.074912 7.181752 13.920877 5.598552 30 C 5.306222 4.737840 6.659900 13.749194 5.426176 31 C 4.388550 4.271634 5.337404 12.510637 4.784009 32 H 2.094071 2.144406 6.871430 10.871455 1.077299 33 H 3.224688 2.146233 6.090816 12.475522 3.139757 34 H 3.477466 5.394076 1.976845 8.150307 4.720839 35 H 5.068259 5.872969 3.315120 10.915808 6.011619 36 H 7.335393 8.952010 3.340207 7.704443 8.568976 37 H 7.587767 9.486898 4.073727 5.620265 8.821224 38 H 8.809276 10.877798 5.824970 3.481228 9.984903 39 H 7.095658 9.354136 4.862767 3.484677 8.225536 40 H 5.515271 7.699765 2.492517 5.633741 6.776281 41 H 3.965568 4.901120 4.926609 10.764109 4.542940 42 H 6.489421 5.761336 8.250321 14.929341 6.365860 43 H 6.061404 5.212358 7.413743 14.637420 6.087063 44 H 3.281490 3.902381 3.765411 10.639945 4.106206 45 H 2.609659 4.194217 2.692447 8.935589 3.808062 46 H 5.622643 7.067054 2.926158 9.532389 6.707713 47 H 6.655160 7.842922 3.442559 10.482118 7.720815 48 H 5.889247 6.796280 4.133900 11.228962 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056516 4.643603 4.773667 3.904012 4.684167 18 C 6.702765 4.262983 4.240912 3.657029 4.327072 19 C 10.731192 8.840042 8.887350 8.883172 9.191989 20 C 7.543057 5.242801 5.253156 4.913393 5.438845 21 C 8.522863 6.303625 6.508276 6.130717 6.727518 22 C 9.478058 7.376862 7.568559 7.321248 7.830967 23 C 9.563525 7.551212 7.590088 7.509485 7.869130 24 C 8.703778 6.694687 6.549643 6.559682 6.806560 25 C 7.658316 5.494592 5.295481 5.201497 5.506321 26 C 3.282509 2.527398 1.516877 2.515965 3.004962 27 C 4.006178 3.633793 2.525196 3.555856 3.570380 28 C 4.588018 4.769669 3.793192 4.696824 4.574576 29 C 4.606994 5.105485 4.333715 5.071826 5.082255 30 C 3.983281 4.384747 3.832076 4.405578 4.702849 31 C 3.269318 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638066 7.567844 33 H 1.077285 2.825529 3.692177 4.707536 5.891272 34 H 4.685742 2.629671 1.919821 2.489252 3.020651 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922971 5.584521 5.823657 4.937166 5.689674 37 H 8.692475 6.476439 6.810677 6.305113 7.012922 38 H 10.300722 8.246727 8.533935 8.253625 8.808251 39 H 9.012182 7.143636 6.881374 7.027709 7.141133 40 H 7.121635 4.993622 4.564442 4.567913 4.731915 41 H 4.508359 3.890295 2.720843 3.782160 3.658523 42 H 5.430358 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093723 5.453810 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275130 1.087446 2.157118 2.843998 4.210128 46 H 6.175312 4.172207 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236117 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598856 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140115 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370387 28 C 6.072751 8.468965 7.879737 11.890315 8.746483 29 C 6.522133 8.910453 8.509879 12.909591 9.522336 30 C 5.827314 8.131684 7.910424 12.690184 9.049160 31 C 4.498134 6.778733 6.559770 11.432957 7.716137 32 H 7.052058 8.484795 7.715509 10.082909 8.017582 33 H 5.477830 7.192283 7.023133 11.447360 8.015566 34 H 2.482995 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258445 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598120 2.933465 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396784 39 H 6.157503 5.874779 4.619336 2.667608 3.396989 40 H 3.755089 4.029919 2.675848 4.581718 2.143748 41 H 4.850897 7.107884 6.276031 9.815113 6.929830 42 H 7.579456 9.970223 9.581979 13.932385 10.590946 43 H 6.471763 8.679163 8.599750 13.561362 9.809289 44 H 3.046476 4.663589 4.600957 9.540926 5.745938 45 H 2.627859 3.925944 3.451821 7.858067 4.312718 46 H 2.745333 4.785566 4.143143 8.473817 5.016516 47 H 2.699555 4.527736 4.395858 9.378623 5.559739 48 H 3.427597 5.714347 5.376031 10.151425 6.476088 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015681 9.055817 9.006736 7.895911 6.684600 27 C 8.710169 9.624345 9.379918 8.153298 7.059973 28 C 10.087078 11.005999 10.743997 9.499080 8.426171 29 C 10.820708 11.836553 11.702805 10.517653 9.367343 30 C 10.277201 11.386845 11.413548 10.326474 9.094307 31 C 8.920624 10.049485 10.131256 9.093661 7.833718 32 H 8.930999 9.494561 9.221108 8.336520 7.697403 33 H 8.978472 10.029729 10.220504 9.389369 8.261623 34 H 5.155903 6.033410 5.851864 4.713765 3.531408 35 H 6.800917 8.063124 8.378448 7.512699 6.140755 36 H 2.911763 4.236142 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292171 9.094476 8.717543 7.434473 6.438739 42 H 11.895462 12.902700 12.743287 11.538720 10.407944 43 H 10.986017 12.145946 12.257739 11.220817 9.958771 44 H 6.703898 7.875577 8.210794 7.454170 6.206337 45 H 5.301631 6.350090 6.570047 5.804424 4.638512 46 H 6.367079 7.341725 7.213418 6.059468 4.839756 47 H 6.751951 7.895615 8.041573 7.077738 5.777287 48 H 7.782845 8.869986 8.853406 7.735757 6.466133 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156859 5.156683 5.741467 6.295189 6.289730 33 H 3.372173 4.275049 4.701541 4.417242 3.537051 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235231 8.259374 9.530761 9.937012 9.109775 37 H 8.321546 9.153181 10.512207 11.130718 10.464728 38 H 10.034552 10.649941 12.032419 12.830721 12.332773 39 H 8.115922 8.191255 9.489103 10.602098 10.550867 40 H 5.859778 6.114913 7.462966 8.459445 8.282710 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359913 3.613783 4.719057 5.486407 5.324580 47 H 3.996869 4.613470 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797226 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917105 4.151684 0.000000 34 H 4.416984 5.363590 5.229081 0.000000 35 H 2.800941 7.010846 4.403124 3.497061 0.000000 36 H 7.760232 9.330565 8.029710 5.263595 5.198596 37 H 9.090264 9.370265 9.046099 5.701004 6.825398 38 H 10.980998 10.308105 10.831925 7.061999 8.935437 39 H 9.390421 8.351471 9.764884 4.975076 8.040531 40 H 7.078875 7.175747 7.736569 2.709675 5.586504 41 H 3.358035 5.072406 4.972013 3.152422 4.414309 42 H 3.376654 6.981755 5.190683 6.903740 5.944639 43 H 2.129093 6.970816 3.771639 6.532972 4.526659 44 H 2.967607 5.151717 2.549488 3.531445 2.453362 45 H 4.131516 4.674178 3.711524 2.388711 3.253965 46 H 4.352682 7.436744 6.379496 2.562872 3.053879 47 H 4.501121 8.583170 6.690106 3.850254 2.510663 48 H 3.199862 7.605604 5.764103 3.660769 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269029 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300699 4.942762 4.289724 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846387 10.143854 7.368277 5.441920 42 H 10.992162 12.208872 13.901606 11.584575 9.481000 43 H 9.604304 11.088622 13.058015 11.499164 9.193474 44 H 5.524533 6.708753 8.680324 7.995845 5.790273 45 H 4.823575 5.486692 7.197603 6.331321 4.286106 46 H 5.803038 6.808355 8.363370 6.283026 3.964176 47 H 5.430682 6.943129 8.821889 7.489621 5.120668 48 H 6.718792 8.075274 9.859773 7.988846 5.621869 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375704 6.438427 6.187959 4.650316 4.327086 47 H 4.724577 6.817898 6.074933 4.769783 4.903832 48 H 3.318899 5.105520 4.706290 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457917150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059511482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000021 0.000003531 0.000001020 2 9 0.000002069 0.000002973 0.000001369 3 9 -0.000001175 -0.000000815 -0.000000468 4 8 -0.000000502 -0.000000744 -0.000000295 5 7 0.000002728 -0.000000739 0.000000770 6 7 0.000002985 -0.000002465 -0.000000214 7 7 0.000004645 -0.000001787 0.000000687 8 7 -0.000000988 0.000000646 0.000000002 9 7 -0.000002910 -0.000005562 -0.000002256 10 6 0.000003993 -0.000002694 0.000000092 11 6 0.000004320 -0.000000658 0.000000447 12 6 0.000002021 0.000000523 0.000000623 13 6 0.000000236 0.000000702 0.000000333 14 6 -0.000000502 0.000002213 0.000000470 15 6 -0.000002399 0.000002306 0.000000123 16 6 -0.000000840 0.000001942 0.000000364 17 6 -0.000000342 0.000002141 0.000000540 18 6 -0.000000965 0.000000780 0.000000156 19 6 -0.000002735 -0.000004338 -0.000001963 20 6 -0.000001422 -0.000000522 -0.000000493 21 6 -0.000000972 -0.000000596 -0.000000396 22 6 -0.000001540 -0.000001794 -0.000000853 23 6 -0.000002152 -0.000003158 -0.000001373 24 6 -0.000002616 -0.000003060 -0.000001648 25 6 -0.000002077 -0.000001877 -0.000001007 26 6 0.000000347 0.000000912 0.000000312 27 6 -0.000000466 -0.000000134 -0.000000034 28 6 -0.000000273 0.000000168 -0.000000262 29 6 0.000000507 0.000001309 0.000000568 30 6 0.000001307 0.000002282 0.000001094 31 6 0.000001291 0.000002039 0.000000752 32 1 0.000004217 -0.000004180 -0.000000242 33 1 0.000004525 0.000000780 0.000001266 34 1 -0.000000802 -0.000000738 -0.000000443 35 1 0.000000057 0.000003136 0.000000937 36 1 -0.000000280 0.000002574 0.000000691 37 1 -0.000000373 0.000000365 0.000000017 38 1 -0.000001148 -0.000001883 -0.000000819 39 1 -0.000003132 -0.000004081 -0.000001923 40 1 -0.000002411 -0.000001811 -0.000001067 41 1 -0.000001104 -0.000001044 -0.000000525 42 1 0.000000576 0.000001453 0.000000552 43 1 0.000002031 0.000003231 0.000001420 44 1 0.000002649 0.000001467 0.000001068 45 1 0.000001879 -0.000000075 0.000000385 46 1 -0.000002979 0.000001322 -0.000000300 47 1 -0.000002931 0.000003416 0.000000328 48 1 -0.000002329 0.000002543 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005562 RMS 0.000001877 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 0.000000047 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= 7.41D-11 DEPred=-1.32D-11 R=-5.62D+00 Trust test=-5.62D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00232 0.00283 0.00348 0.00651 Eigenvalues --- 0.00865 0.01167 0.01429 0.01692 0.01801 Eigenvalues --- 0.01862 0.01887 0.01944 0.02115 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02381 0.02516 Eigenvalues --- 0.02667 0.02729 0.03783 0.03839 0.04604 Eigenvalues --- 0.04994 0.05072 0.05415 0.05444 0.05588 Eigenvalues --- 0.05712 0.05962 0.05982 0.06530 0.06848 Eigenvalues --- 0.07798 0.08002 0.08233 0.09630 0.12903 Eigenvalues --- 0.14870 0.15579 0.15900 0.15914 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16025 Eigenvalues --- 0.16050 0.16102 0.16213 0.16668 0.17519 Eigenvalues --- 0.19160 0.19412 0.21464 0.22048 0.22303 Eigenvalues --- 0.22883 0.22905 0.23284 0.23873 0.24299 Eigenvalues --- 0.24606 0.24860 0.24988 0.24996 0.25116 Eigenvalues --- 0.25318 0.25750 0.26030 0.26225 0.27264 Eigenvalues --- 0.29583 0.30365 0.30763 0.31536 0.32621 Eigenvalues --- 0.33652 0.34309 0.34650 0.34964 0.35044 Eigenvalues --- 0.35086 0.35213 0.35351 0.35864 0.35952 Eigenvalues --- 0.35987 0.36011 0.36039 0.36079 0.36198 Eigenvalues --- 0.36475 0.36506 0.36666 0.37163 0.38606 Eigenvalues --- 0.39463 0.40711 0.41617 0.42866 0.43251 Eigenvalues --- 0.43447 0.44046 0.46136 0.46304 0.47062 Eigenvalues --- 0.47268 0.47478 0.47891 0.48286 0.48467 Eigenvalues --- 0.48927 0.49761 0.50422 0.52034 0.52721 Eigenvalues --- 0.53587 0.53937 0.55068 0.56081 0.60764 Eigenvalues --- 0.63907 0.67764 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.40265931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96017122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.492547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099853 6.702091 2 9 0 -1.709375 11.024737 3.033175 3 9 0 2.316057 9.186783 -0.079995 4 8 0 1.179738 8.318079 4.482424 5 7 0 1.080712 11.283623 4.984208 6 7 0 2.361043 11.070247 5.349743 7 7 0 2.169848 13.016219 4.216803 8 7 0 -0.477955 7.325372 6.511303 9 7 0 3.571147 4.011295 12.033601 10 6 0 2.970064 12.136250 4.868201 11 6 0 0.988180 12.440470 4.307632 12 6 0 0.046260 10.312488 5.238149 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255437 8.315253 4.392886 15 6 0 -1.255315 7.085039 3.484850 16 6 0 -1.424478 7.891936 5.821393 17 6 0 -2.169784 7.374160 8.069790 18 6 0 -0.875845 7.028300 7.794872 19 6 0 2.817523 4.523222 11.316912 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202966 6.285385 10.081255 22 6 0 0.691536 5.673599 10.937466 23 6 0 1.888498 5.153221 10.435195 24 6 0 2.174741 5.253174 9.071235 25 6 0 1.270535 5.864667 8.222985 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219090 9.180646 1.990403 28 6 0 1.312088 9.638372 0.689194 29 6 0 0.412583 10.539321 0.150876 30 6 0 -0.617436 11.000291 0.958845 31 6 0 -0.707423 10.540674 2.257236 32 1 0 4.028795 12.286927 4.998421 33 1 0 0.053847 12.812390 3.921316 34 1 0 1.008407 7.866716 5.325725 35 1 0 -2.084544 8.968631 4.122036 36 1 0 -2.727053 7.230048 8.978985 37 1 0 -1.115717 6.699215 10.485768 38 1 0 0.474566 5.601422 11.993175 39 1 0 3.099635 4.850616 8.684545 40 1 0 1.485439 5.937091 7.167373 41 1 0 1.940667 8.479216 2.377253 42 1 0 0.521430 10.872236 -0.870347 43 1 0 -1.345855 11.710560 0.596873 44 1 0 -0.908398 10.830184 5.203842 45 1 0 0.195529 9.918142 6.240521 46 1 0 -0.401510 6.452380 3.719475 47 1 0 -2.168080 6.508985 3.625462 48 1 0 -1.191299 7.382883 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841147 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379995 3.414401 5.618627 3.009326 0.000000 6 N 6.192326 4.683680 5.747305 3.118037 1.348478 7 N 7.487616 4.518334 5.757468 4.808679 2.185640 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329231 12.572986 13.232541 9.015958 10.429907 10 C 7.357254 5.147808 5.797562 4.234681 2.076074 11 C 6.301021 3.302324 5.621477 4.130540 1.343359 12 C 3.965766 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753655 3.991416 5.466274 2.906032 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298882 17 C 1.712432 6.237483 9.477731 4.997947 5.947305 18 C 2.538715 6.272164 8.767030 4.106246 5.462208 19 C 8.172784 11.462234 12.324356 7.987083 9.424578 20 C 3.975968 7.545816 9.497678 4.781324 6.237378 21 C 4.689598 8.625901 10.863452 6.114787 7.253281 22 C 6.060854 9.842605 11.677585 6.992795 8.189329 23 C 6.749916 10.109862 11.270389 6.778949 8.243034 24 C 6.283562 9.211703 9.961841 5.607215 7.366614 25 C 4.971299 7.901918 9.003835 4.474290 6.315915 26 C 5.201630 2.364701 3.614795 2.347822 2.873782 27 C 6.351863 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605164 29 C 7.736381 3.611921 2.346460 4.927956 4.935735 30 C 6.827422 2.344307 3.601858 4.779091 4.378074 31 C 5.525185 1.356578 4.054270 3.667802 3.344514 32 H 8.274118 6.195314 6.191500 4.912753 3.114164 33 H 6.218836 2.663353 5.854323 4.667044 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842294 2.356680 6.088510 3.347930 4.015142 36 H 2.443601 7.126569 10.551156 6.055236 6.847538 37 H 4.412085 8.637345 11.384218 6.627968 7.490544 38 H 6.755335 10.698764 12.728211 8.018034 9.043254 39 H 7.106300 9.653203 9.809867 5.776428 7.691041 40 H 4.913040 7.292639 7.985911 3.601598 5.789250 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895580 43 H 7.261575 2.556965 4.498578 5.743262 5.031821 44 H 3.697476 2.321898 6.404437 3.345359 2.051927 45 H 3.620759 3.891052 6.706747 2.572892 2.055823 46 H 4.226035 4.804994 5.412772 2.561888 5.209360 47 H 3.540367 4.577470 6.403788 3.900653 5.932791 48 H 4.648133 3.726064 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796282 12.006442 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849846 0.000000 11 C 2.201876 1.317602 5.759336 11.722343 2.081982 12 C 2.438211 3.586493 3.289162 9.915041 3.465775 13 C 3.204471 4.416957 2.956870 9.967440 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133922 10.287069 6.729207 16 C 4.965309 6.461591 1.301107 8.866070 6.183427 17 C 6.448885 8.093871 2.300771 7.744607 7.703617 18 C 5.726556 7.611439 1.376269 6.844332 7.031897 19 C 8.870120 11.088825 6.465763 1.159165 9.978343 20 C 6.204460 8.280984 2.455567 5.378260 7.499943 21 C 7.201129 9.237217 3.728505 4.819447 8.454387 22 C 7.945673 10.063140 4.866927 3.500990 9.153880 23 C 7.816415 10.028675 5.071022 2.586543 8.995772 24 C 6.908152 9.155895 4.228954 3.502546 8.103997 25 C 6.045064 8.246391 2.849689 4.821681 7.312710 26 C 3.639753 4.166815 4.413383 11.320062 4.272201 27 C 4.019927 4.535683 5.173060 11.537773 4.481432 28 C 4.987113 4.958794 6.515457 12.863239 5.143188 29 C 5.577328 5.074915 7.181752 13.920877 5.598575 30 C 5.306243 4.737849 6.659901 13.749201 5.426198 31 C 4.388568 4.271640 5.337407 12.510646 4.784026 32 H 2.094071 2.144407 6.871437 10.871490 1.077299 33 H 3.224688 2.146233 6.090830 12.475570 3.139757 34 H 3.477473 5.394074 1.976847 8.150308 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335343 8.951971 3.340207 7.704439 8.568926 37 H 7.587657 9.486802 4.073719 5.620266 8.821112 38 H 8.809203 10.877737 5.824965 3.481229 9.984826 39 H 7.095790 9.354266 4.862771 3.484676 8.225675 40 H 5.515411 7.699892 2.492522 5.633741 6.776421 41 H 3.965584 4.901109 4.926607 10.764100 4.542948 42 H 6.489446 5.761341 8.250320 14.929340 6.365884 43 H 6.061425 5.212371 7.413745 14.637430 6.087086 44 H 3.281488 3.902383 3.765428 10.639981 4.106206 45 H 2.609653 4.194217 2.692463 8.935626 3.808059 46 H 5.622648 7.067050 2.926135 9.532345 6.707716 47 H 6.655165 7.842921 3.442542 10.482080 7.720818 48 H 5.889256 6.796278 4.133885 11.228927 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643578 4.773656 3.904013 4.684178 18 C 6.702763 4.262980 4.240909 3.657028 4.327067 19 C 10.731231 8.840071 8.887357 8.883167 9.191959 20 C 7.543068 5.242811 5.253157 4.913390 5.438830 21 C 8.522830 6.303598 6.508256 6.130710 6.727514 22 C 9.478041 7.376848 7.568544 7.321242 7.830956 23 C 9.563557 7.551236 7.590093 7.509480 7.869103 24 C 8.703854 6.694747 6.549669 6.559681 6.806520 25 C 7.658388 5.494652 5.295509 5.201497 5.506282 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006161 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793193 4.696824 4.574577 29 C 4.606983 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702850 31 C 3.269314 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692164 4.707530 5.891261 34 H 4.685739 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922941 5.584492 5.823645 4.937168 5.689688 37 H 8.692397 6.476375 6.810637 6.305103 7.012931 38 H 10.300678 8.246694 8.533910 8.253617 8.808247 39 H 9.012297 7.143723 6.881417 7.027709 7.141082 40 H 7.121751 4.993720 4.564496 4.567915 4.731860 41 H 4.508340 3.890294 2.720842 3.782161 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195898 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835225 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190745 6.535534 10.546580 7.370383 28 C 6.072750 8.468960 7.879733 11.890310 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522333 30 C 5.827311 8.131676 7.910421 12.690190 9.049161 31 C 4.498132 6.778724 6.559768 11.432965 7.716138 32 H 7.052051 8.484750 7.715491 10.082937 8.017575 33 H 5.477828 7.192268 7.023138 11.447403 8.015583 34 H 2.482993 4.227695 3.217147 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824346 2.720948 2.721536 4.571227 2.155254 38 H 6.851549 5.052537 4.635228 2.666326 3.396783 39 H 6.157505 5.874773 4.619335 2.667608 3.396988 40 H 3.755091 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815104 6.929823 42 H 7.579454 9.970217 9.581975 13.932384 10.590943 43 H 6.471760 8.679155 8.599748 13.561371 9.809291 44 H 3.046474 4.663567 4.600959 9.540958 5.745952 45 H 2.627851 3.925910 3.451816 7.858101 4.312730 46 H 2.745331 4.785574 4.143131 8.473776 5.016493 47 H 2.699558 4.527757 4.395855 9.378588 5.559723 48 H 3.427598 5.714358 5.376025 10.151393 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015661 9.055802 9.006738 7.895932 6.684622 27 C 8.710147 9.624325 9.379914 8.153312 7.059989 28 C 10.087057 11.005980 10.743993 9.499092 8.426184 29 C 10.820688 11.836536 11.702804 10.517669 9.367359 30 C 10.277183 11.386832 11.413552 10.326495 9.094328 31 C 8.920607 10.049473 10.131262 9.093685 7.833742 32 H 8.930930 9.494507 9.221126 8.336607 7.697483 33 H 8.978451 10.029723 10.220540 9.389441 8.261691 34 H 5.155880 6.033391 5.851863 4.713787 3.531434 35 H 6.800914 8.063123 8.378449 7.512703 6.140760 36 H 2.911770 4.236146 5.266599 5.286220 4.291446 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292147 9.094453 8.717534 7.434483 6.438752 42 H 11.895442 12.902683 12.743285 11.538733 10.407958 43 H 10.986001 12.145935 12.257746 11.220840 9.958793 44 H 6.703879 7.875570 8.210822 7.454229 6.206395 45 H 5.301599 6.350075 6.570077 5.804494 4.638584 46 H 6.367068 7.341706 7.213380 6.059415 4.839705 47 H 6.751958 7.895612 8.041542 7.077684 5.777234 48 H 7.782839 8.869973 8.853378 7.735718 6.466096 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741497 6.295221 6.289759 33 H 3.372149 4.275018 4.701507 4.417210 3.537027 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035570 36 H 7.235222 8.259368 9.530756 9.937006 9.109767 37 H 8.321509 9.153145 10.512171 11.130683 10.464693 38 H 10.034527 10.649912 12.032390 12.830695 12.332750 39 H 8.115960 8.191284 9.489129 10.602128 10.550903 40 H 5.859822 6.114950 7.462998 8.459478 8.282748 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613789 4.719063 5.486413 5.324584 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744150 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800939 7.010853 4.403122 3.497060 0.000000 36 H 7.760222 9.330509 8.029692 5.263584 5.198599 37 H 9.090228 9.370140 9.046039 5.700965 6.825391 38 H 10.980976 10.308012 10.831896 7.061972 8.935434 39 H 9.390460 8.351621 9.764989 4.975114 8.040537 40 H 7.078918 7.175893 7.736671 2.709738 5.586510 41 H 3.358034 5.072422 4.971982 3.152420 4.414308 42 H 3.376654 6.981791 5.190652 6.903739 5.944637 43 H 2.129093 6.970846 3.771620 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531450 2.453365 45 H 4.131517 4.674173 3.711530 2.388718 3.253964 46 H 4.352686 7.436750 6.379483 2.562860 3.053879 47 H 4.501120 8.583175 6.690097 3.850247 2.510662 48 H 3.199863 7.605615 5.764088 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846350 10.143822 7.368302 5.441956 42 H 10.992157 12.208837 13.901579 11.584602 9.481030 43 H 9.604296 11.088589 13.057994 11.499202 9.193512 44 H 5.524508 6.708698 8.680299 7.995927 5.790361 45 H 4.823537 5.486618 7.197566 6.331421 4.286221 46 H 5.803047 6.808358 8.363358 6.282960 3.964102 47 H 5.430708 6.943159 8.821898 7.489548 5.120587 48 H 6.718806 8.075278 9.859766 7.988796 5.621818 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375710 6.438432 6.187963 4.650317 4.327081 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105521 4.706293 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458900026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060494303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1274 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000084 0.000003351 0.000001015 2 9 0.000002077 0.000003023 0.000001356 3 9 -0.000001086 -0.000000842 -0.000000530 4 8 -0.000000525 -0.000000691 -0.000000387 5 7 0.000003236 -0.000000736 0.000000347 6 7 0.000002863 -0.000002245 0.000000046 7 7 0.000004897 -0.000001805 0.000000521 8 7 -0.000001064 0.000000699 -0.000000121 9 7 -0.000003048 -0.000005426 -0.000002363 10 6 0.000003954 -0.000002979 0.000000041 11 6 0.000004035 -0.000000409 0.000000985 12 6 0.000001988 0.000000342 0.000000542 13 6 0.000000238 0.000000554 0.000000194 14 6 -0.000000640 0.000002124 0.000000495 15 6 -0.000002338 0.000002417 0.000000189 16 6 -0.000000452 0.000001898 0.000000517 17 6 -0.000000569 0.000002250 0.000000564 18 6 -0.000000908 0.000000814 -0.000000077 19 6 -0.000002517 -0.000004527 -0.000001796 20 6 -0.000001331 -0.000000586 -0.000000447 21 6 -0.000001066 -0.000000606 -0.000000396 22 6 -0.000001445 -0.000001882 -0.000000878 23 6 -0.000002212 -0.000003105 -0.000001475 24 6 -0.000002496 -0.000003094 -0.000001447 25 6 -0.000002156 -0.000001767 -0.000001067 26 6 0.000000431 0.000000837 0.000000378 27 6 -0.000000382 -0.000000111 -0.000000176 28 6 -0.000000388 0.000000108 0.000000100 29 6 0.000000555 0.000001315 0.000000453 30 6 0.000001331 0.000002321 0.000000922 31 6 0.000001163 0.000002097 0.000000969 32 1 0.000004192 -0.000004148 -0.000000281 33 1 0.000004386 0.000000743 0.000001225 34 1 -0.000000835 -0.000000769 -0.000000370 35 1 0.000000057 0.000003165 0.000000945 36 1 -0.000000309 0.000002646 0.000000707 37 1 -0.000000400 0.000000312 0.000000014 38 1 -0.000001166 -0.000001906 -0.000000804 39 1 -0.000003148 -0.000004041 -0.000001922 40 1 -0.000002401 -0.000001768 -0.000001084 41 1 -0.000001117 -0.000001039 -0.000000583 42 1 0.000000546 0.000001468 0.000000556 43 1 0.000002031 0.000003238 0.000001420 44 1 0.000002529 0.000001546 0.000001020 45 1 0.000001892 -0.000000043 0.000000437 46 1 -0.000002988 0.000001304 -0.000000290 47 1 -0.000002965 0.000003377 0.000000318 48 1 -0.000002367 0.000002575 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005426 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000040 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= -5.46D-11 DEPred=-2.49D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00214 0.00309 0.00350 0.00653 Eigenvalues --- 0.00870 0.01168 0.01432 0.01693 0.01800 Eigenvalues --- 0.01865 0.01892 0.01944 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02385 0.02528 Eigenvalues --- 0.02675 0.02755 0.03782 0.03837 0.04609 Eigenvalues --- 0.05007 0.05105 0.05431 0.05457 0.05588 Eigenvalues --- 0.05712 0.05916 0.06030 0.06530 0.06912 Eigenvalues --- 0.07808 0.08107 0.08228 0.09634 0.12912 Eigenvalues --- 0.14994 0.15572 0.15908 0.15918 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16027 Eigenvalues --- 0.16054 0.16100 0.16219 0.16668 0.17520 Eigenvalues --- 0.19175 0.19401 0.21545 0.22048 0.22272 Eigenvalues --- 0.22875 0.22928 0.23329 0.23877 0.24312 Eigenvalues --- 0.24610 0.24860 0.24986 0.24999 0.25143 Eigenvalues --- 0.25345 0.25756 0.26059 0.26295 0.27264 Eigenvalues --- 0.29565 0.30422 0.30764 0.31652 0.32666 Eigenvalues --- 0.33607 0.34236 0.34678 0.34964 0.35048 Eigenvalues --- 0.35097 0.35215 0.35352 0.35866 0.35952 Eigenvalues --- 0.35992 0.36014 0.36046 0.36081 0.36206 Eigenvalues --- 0.36475 0.36504 0.36647 0.37163 0.38610 Eigenvalues --- 0.39449 0.40718 0.41671 0.42882 0.43302 Eigenvalues --- 0.43453 0.44080 0.46143 0.46286 0.47079 Eigenvalues --- 0.47283 0.47469 0.47911 0.48285 0.48597 Eigenvalues --- 0.48979 0.49865 0.50398 0.52024 0.52778 Eigenvalues --- 0.53590 0.53938 0.55128 0.56063 0.60759 Eigenvalues --- 0.64048 0.67753 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.19569023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49507 0.50493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.215784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099836 6.702086 2 9 0 -1.709367 11.024748 3.033184 3 9 0 2.316043 9.186775 -0.080003 4 8 0 1.179733 8.318068 4.482418 5 7 0 1.080725 11.283613 4.984206 6 7 0 2.361059 11.070229 5.349726 7 7 0 2.169863 13.016209 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011323 12.033612 10 6 0 2.970081 12.136231 4.868186 11 6 0 0.988193 12.440466 4.307638 12 6 0 0.046271 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255330 7.085045 3.484848 16 6 0 -1.424481 7.891937 5.821393 17 6 0 -2.169792 7.374143 8.069785 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817529 4.523244 11.316921 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285350 10.081250 22 6 0 0.691517 5.673571 10.937463 23 6 0 1.888501 5.153235 10.435201 24 6 0 2.174763 5.253223 9.071248 25 6 0 1.270554 5.864709 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638368 0.689190 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286901 4.998396 33 1 0 0.053859 12.812394 3.921335 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084545 8.968641 4.122043 36 1 0 -2.727064 7.230026 8.978977 37 1 0 -1.115757 6.699145 10.485757 38 1 0 0.474531 5.601366 11.993167 39 1 0 3.099673 4.850698 8.684564 40 1 0 1.485474 5.937159 7.167389 41 1 0 1.940656 8.479204 2.377244 42 1 0 0.521424 10.872241 -0.870346 43 1 0 -1.345851 11.710573 0.596882 44 1 0 -0.908386 10.830184 5.203848 45 1 0 0.195542 9.918134 6.240521 46 1 0 -0.401528 6.452382 3.719466 47 1 0 -2.168098 6.508996 3.625462 48 1 0 -1.191318 7.382892 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380015 3.414398 5.618626 3.009328 0.000000 6 N 6.192348 4.683674 5.747294 3.118035 1.348478 7 N 7.487635 4.518329 5.757471 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232546 9.015957 10.429889 10 C 7.357275 5.147801 5.797554 4.234682 2.076074 11 C 6.301039 3.302321 5.621485 4.130545 1.343359 12 C 3.965784 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106249 5.462212 19 C 8.172785 11.462226 12.324361 7.987083 9.424561 20 C 3.975968 7.545814 9.497682 4.781326 6.237375 21 C 4.689598 8.625909 10.863464 6.114800 7.253303 22 C 6.060854 9.842610 11.677596 6.992806 8.189343 23 C 6.749917 10.109856 11.270393 6.778949 8.243021 24 C 6.283563 9.211687 9.961836 5.607202 7.366576 25 C 4.971301 7.901903 9.003830 4.474275 6.315878 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274141 6.195306 6.191486 4.912752 3.114164 33 H 6.218851 2.663354 5.854340 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847556 37 H 4.412084 8.637364 11.384237 6.627991 7.490591 38 H 6.755334 10.698775 12.728227 8.018051 9.043282 39 H 7.106302 9.653179 9.809856 5.776405 7.690982 40 H 4.913044 7.292614 7.985896 3.601565 5.789187 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697495 2.321898 6.404437 3.345359 2.051927 45 H 3.620781 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540348 4.577471 6.403788 3.900652 5.932791 48 H 4.648122 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849827 0.000000 11 C 2.201876 1.317602 5.759331 11.722321 2.081982 12 C 2.438211 3.586493 3.289155 9.915025 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133930 10.287084 6.729205 16 C 4.965312 6.461594 1.301107 8.866071 6.183430 17 C 6.448905 8.093887 2.300771 7.744609 7.703636 18 C 5.726564 7.611443 1.376269 6.844333 7.031904 19 C 8.870106 11.088806 6.465764 1.159165 9.978328 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201160 9.237242 3.728507 4.819447 8.454419 22 C 7.945696 10.063158 4.866929 3.500990 9.153904 23 C 7.816405 10.028660 5.071023 2.586543 8.995761 24 C 6.908110 9.155852 4.228953 3.502546 8.103953 25 C 6.045024 8.246351 2.849688 4.821681 7.312669 26 C 3.639746 4.166816 4.413383 11.320060 4.272196 27 C 4.019918 4.535686 5.173060 11.537774 4.481426 28 C 4.987102 4.958795 6.515457 12.863241 5.143180 29 C 5.577317 5.074914 7.181752 13.920876 5.598565 30 C 5.306233 4.737845 6.659900 13.749198 5.426188 31 C 4.388560 4.271637 5.337405 12.510642 4.784018 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068262 5.872970 3.315120 10.915809 6.011622 36 H 7.335367 8.951990 3.340207 7.704441 8.568950 37 H 7.587716 9.486854 4.073723 5.620266 8.821172 38 H 8.809242 10.877771 5.824968 3.481229 9.984868 39 H 7.095721 9.354198 4.862769 3.484676 8.225602 40 H 5.515337 7.699825 2.492519 5.633741 6.776347 41 H 3.965576 4.901114 4.926608 10.764104 4.542945 42 H 6.489434 5.761339 8.250321 14.929340 6.365873 43 H 6.061415 5.212365 7.413744 14.637425 6.087075 44 H 3.281489 3.902382 3.765420 10.639964 4.106206 45 H 2.609656 4.194217 2.692456 8.935608 3.808060 46 H 5.622645 7.067052 2.926145 9.532366 6.707715 47 H 6.655163 7.842921 3.442550 10.482098 7.720817 48 H 5.889252 6.796279 4.133892 11.228944 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684172 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840057 8.887353 8.883169 9.191973 20 C 7.543063 5.242807 5.253157 4.913392 5.438837 21 C 8.522849 6.303613 6.508267 6.130714 6.727515 22 C 9.478052 7.376857 7.568552 7.321245 7.830961 23 C 9.563541 7.551225 7.590090 7.509482 7.869116 24 C 8.703815 6.694716 6.549655 6.559681 6.806539 25 C 7.658351 5.494621 5.295494 5.201497 5.506301 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633793 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922956 5.584506 5.823651 4.937167 5.689681 37 H 8.692441 6.476411 6.810659 6.305109 7.012926 38 H 10.300704 8.246713 8.533924 8.253622 8.808248 39 H 9.012237 7.143678 6.881394 7.027709 7.141107 40 H 7.121690 4.993668 4.564467 4.567913 4.731887 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052054 8.484772 7.715500 10.082923 8.017579 33 H 5.477829 7.192276 7.023136 11.447383 8.015575 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571227 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663578 4.600958 9.540943 5.745946 45 H 2.627855 3.925927 3.451819 7.858084 4.312725 46 H 2.745332 4.785570 4.143137 8.473795 5.016504 47 H 2.699556 4.527747 4.395856 9.378604 5.559730 48 H 3.427598 5.714353 5.376027 10.151408 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055811 9.006737 7.895920 6.684610 27 C 8.710159 9.624336 9.379916 8.153304 7.059980 28 C 10.087068 11.005990 10.743995 9.499085 8.426176 29 C 10.820699 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386840 11.413550 10.326483 9.094317 31 C 8.920617 10.049480 10.131259 9.093672 7.833729 32 H 8.930967 9.494536 9.221117 8.336562 7.697441 33 H 8.978464 10.029729 10.220523 9.389404 8.261656 34 H 5.155892 6.033401 5.851864 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094464 8.717538 7.434477 6.438744 42 H 11.895453 12.902692 12.743286 11.538725 10.407950 43 H 10.986010 12.145941 12.257743 11.220828 9.958781 44 H 6.703891 7.875575 8.210809 7.454199 6.206365 45 H 5.301617 6.350085 6.570063 5.804458 4.638547 46 H 6.367072 7.341714 7.213398 6.059440 4.839730 47 H 6.751953 7.895612 8.041556 7.077710 5.777261 48 H 7.782841 8.869979 8.853391 7.735737 6.466114 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741484 6.295206 6.289746 33 H 3.372160 4.275033 4.701523 4.417225 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321529 9.153164 10.512190 11.130702 10.464713 38 H 10.034541 10.649927 12.032405 12.830709 12.332762 39 H 8.115939 8.191268 9.489114 10.602111 10.550884 40 H 5.859798 6.114929 7.462980 8.459460 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525061 5.914066 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330536 8.029701 5.263589 5.198598 37 H 9.090248 9.370206 9.046074 5.700986 6.825396 38 H 10.980988 10.308062 10.831914 7.061986 8.935436 39 H 9.390439 8.351542 9.764934 4.975094 8.040534 40 H 7.078894 7.175816 7.736617 2.709704 5.586506 41 H 3.358034 5.072415 4.971997 3.152421 4.414308 42 H 3.376654 6.981775 5.190666 6.903739 5.944638 43 H 2.129093 6.970832 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379489 2.562865 3.053879 47 H 4.501120 8.583173 6.690101 3.850250 2.510663 48 H 3.199863 7.605610 5.764095 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846369 10.143838 7.368288 5.441936 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088607 13.058006 11.499182 9.193491 44 H 5.524520 6.708729 8.680314 7.995885 5.790315 45 H 4.823556 5.486659 7.197587 6.331369 4.286161 46 H 5.803043 6.808355 8.363363 6.282992 3.964139 47 H 5.430695 6.943142 8.821892 7.489585 5.120628 48 H 6.718799 8.075276 9.859769 7.988820 5.621843 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458414553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060008853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000005 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3182 2550. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000056 0.000003432 0.000000976 2 9 0.000002077 0.000003003 0.000001356 3 9 -0.000001112 -0.000000835 -0.000000509 4 8 -0.000000565 -0.000000736 -0.000000341 5 7 0.000002952 -0.000000703 0.000000459 6 7 0.000002950 -0.000002355 0.000000006 7 7 0.000004718 -0.000001806 0.000000557 8 7 -0.000001016 0.000000635 0.000000004 9 7 -0.000002943 -0.000005525 -0.000002265 10 6 0.000004009 -0.000002868 0.000000056 11 6 0.000004168 -0.000000464 0.000000791 12 6 0.000001976 0.000000383 0.000000574 13 6 0.000000298 0.000000687 0.000000262 14 6 -0.000000592 0.000002127 0.000000488 15 6 -0.000002347 0.000002352 0.000000149 16 6 -0.000000679 0.000001981 0.000000389 17 6 -0.000000363 0.000002194 0.000000537 18 6 -0.000000948 0.000000765 0.000000100 19 6 -0.000002702 -0.000004376 -0.000001973 20 6 -0.000001384 -0.000000534 -0.000000524 21 6 -0.000000984 -0.000000604 -0.000000419 22 6 -0.000001412 -0.000001865 -0.000000874 23 6 -0.000002212 -0.000003118 -0.000001412 24 6 -0.000002572 -0.000003091 -0.000001500 25 6 -0.000002143 -0.000001830 -0.000000989 26 6 0.000000335 0.000000900 0.000000337 27 6 -0.000000442 -0.000000106 -0.000000096 28 6 -0.000000351 0.000000156 -0.000000076 29 6 0.000000509 0.000001319 0.000000518 30 6 0.000001329 0.000002279 0.000001024 31 6 0.000001285 0.000002031 0.000000860 32 1 0.000004210 -0.000004161 -0.000000260 33 1 0.000004479 0.000000727 0.000001246 34 1 -0.000000803 -0.000000741 -0.000000411 35 1 0.000000059 0.000003150 0.000000949 36 1 -0.000000300 0.000002613 0.000000703 37 1 -0.000000398 0.000000361 0.000000018 38 1 -0.000001148 -0.000001883 -0.000000836 39 1 -0.000003163 -0.000004065 -0.000001917 40 1 -0.000002413 -0.000001796 -0.000001083 41 1 -0.000001095 -0.000001051 -0.000000556 42 1 0.000000561 0.000001457 0.000000561 43 1 0.000002032 0.000003233 0.000001416 44 1 0.000002612 0.000001500 0.000001043 45 1 0.000001885 -0.000000043 0.000000408 46 1 -0.000002994 0.000001316 -0.000000297 47 1 -0.000002959 0.000003390 0.000000323 48 1 -0.000002352 0.000002565 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 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= 9.09D-13 DEPred=-2.22D-11 R=-4.10D-02 Trust test=-4.10D-02 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00236 0.00288 0.00348 0.00652 Eigenvalues --- 0.00866 0.01167 0.01431 0.01692 0.01801 Eigenvalues --- 0.01862 0.01887 0.01944 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02383 0.02517 Eigenvalues --- 0.02667 0.02730 0.03784 0.03838 0.04602 Eigenvalues --- 0.04994 0.05076 0.05409 0.05445 0.05587 Eigenvalues --- 0.05712 0.05946 0.05980 0.06531 0.06842 Eigenvalues --- 0.07802 0.07989 0.08237 0.09625 0.12905 Eigenvalues --- 0.14852 0.15587 0.15902 0.15915 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16027 Eigenvalues --- 0.16052 0.16102 0.16216 0.16670 0.17533 Eigenvalues --- 0.19170 0.19403 0.21482 0.22048 0.22303 Eigenvalues --- 0.22894 0.22902 0.23301 0.23871 0.24297 Eigenvalues --- 0.24609 0.24863 0.24987 0.24997 0.25129 Eigenvalues --- 0.25342 0.25746 0.26037 0.26235 0.27284 Eigenvalues --- 0.29590 0.30389 0.30767 0.31533 0.32636 Eigenvalues --- 0.33648 0.34287 0.34661 0.34964 0.35045 Eigenvalues --- 0.35086 0.35214 0.35349 0.35864 0.35952 Eigenvalues --- 0.35984 0.36010 0.36039 0.36080 0.36198 Eigenvalues --- 0.36475 0.36507 0.36661 0.37167 0.38627 Eigenvalues --- 0.39461 0.40721 0.41616 0.42865 0.43250 Eigenvalues --- 0.43450 0.44056 0.46135 0.46314 0.47045 Eigenvalues --- 0.47273 0.47474 0.47882 0.48290 0.48462 Eigenvalues --- 0.48932 0.49754 0.50440 0.52035 0.52722 Eigenvalues --- 0.53591 0.53936 0.55078 0.56081 0.60767 Eigenvalues --- 0.63905 0.67763 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.46103004D-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= 1.94153986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22531 D6 -0.87094 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.861787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099851 6.702090 2 9 0 -1.709373 11.024739 3.033176 3 9 0 2.316056 9.186782 -0.079996 4 8 0 1.179738 8.318077 4.482423 5 7 0 1.080713 11.283621 4.984208 6 7 0 2.361046 11.070245 5.349738 7 7 0 2.169848 13.016219 4.216803 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571148 4.011298 12.033603 10 6 0 2.970065 12.136248 4.868197 11 6 0 0.988181 12.440470 4.307634 12 6 0 0.046262 10.312487 5.238150 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255438 8.315254 4.392886 15 6 0 -1.255317 7.085039 3.484850 16 6 0 -1.424478 7.891936 5.821393 17 6 0 -2.169785 7.374158 8.069790 18 6 0 -0.875845 7.028299 7.794872 19 6 0 2.817523 4.523225 11.316913 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202969 6.285381 10.081255 22 6 0 0.691533 5.673595 10.937466 23 6 0 1.888498 5.153222 10.435196 24 6 0 2.174744 5.253180 9.071237 25 6 0 1.270537 5.864672 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219090 9.180645 1.990402 28 6 0 1.312087 9.638371 0.689193 29 6 0 0.412582 10.539322 0.150877 30 6 0 -0.617436 11.000292 0.958846 31 6 0 -0.707423 10.540675 2.257237 32 1 0 4.028798 12.286925 4.998414 33 1 0 0.053847 12.812391 3.921321 34 1 0 1.008407 7.866714 5.325724 35 1 0 -2.084544 8.968633 4.122037 36 1 0 -2.727054 7.230046 8.978984 37 1 0 -1.115722 6.699205 10.485767 38 1 0 0.474561 5.601415 11.993175 39 1 0 3.099639 4.850627 8.684548 40 1 0 1.485444 5.937099 7.167376 41 1 0 1.940665 8.479214 2.377251 42 1 0 0.521429 10.872237 -0.870347 43 1 0 -1.345854 11.710562 0.596874 44 1 0 -0.908396 10.830183 5.203843 45 1 0 0.195531 9.918140 6.240521 46 1 0 -0.401513 6.452380 3.719473 47 1 0 -2.168083 6.508987 3.625462 48 1 0 -1.191301 7.382884 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379997 3.414400 5.618627 3.009327 0.000000 6 N 6.192329 4.683678 5.747301 3.118037 1.348478 7 N 7.487618 4.518332 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801743 4.519868 9 N 9.329231 12.572984 13.232542 9.015958 10.429905 10 C 7.357257 5.147806 5.797560 4.234682 2.076074 11 C 6.301022 3.302323 5.621480 4.130542 1.343359 12 C 3.965768 2.907140 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753653 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237483 9.477731 4.997948 5.947307 18 C 2.538715 6.272164 8.767031 4.106247 5.462209 19 C 8.172784 11.462232 12.324358 7.987083 9.424576 20 C 3.975968 7.545816 9.497679 4.781325 6.237378 21 C 4.689598 8.625901 10.863454 6.114789 7.253284 22 C 6.060854 9.842605 11.677587 6.992797 8.189331 23 C 6.749917 10.109861 11.270390 6.778949 8.243033 24 C 6.283562 9.211701 9.961841 5.607213 7.366610 25 C 4.971299 7.901916 9.003835 4.474288 6.315911 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605164 29 C 7.736381 3.611921 2.346460 4.927956 4.935734 30 C 6.827423 2.344306 3.601858 4.779091 4.378073 31 C 5.525186 1.356578 4.054270 3.667802 3.344513 32 H 8.274122 6.195311 6.191496 4.912753 3.114164 33 H 6.218836 2.663353 5.854329 4.667047 2.126339 34 H 4.151501 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356680 6.088510 3.347930 4.015142 36 H 2.443600 7.126569 10.551156 6.055236 6.847540 37 H 4.412085 8.637347 11.384221 6.627972 7.490551 38 H 6.755335 10.698765 12.728213 8.018037 9.043258 39 H 7.106300 9.653199 9.809867 5.776425 7.691034 40 H 4.913041 7.292635 7.985910 3.601594 5.789242 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261575 2.556965 4.498578 5.743262 5.031819 44 H 3.697477 2.321898 6.404437 3.345359 2.051927 45 H 3.620762 3.891052 6.706747 2.572892 2.055823 46 H 4.226034 4.804994 5.412772 2.561888 5.209361 47 H 3.540364 4.577470 6.403788 3.900653 5.932791 48 H 4.648131 3.726064 4.680295 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796281 12.006440 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849846 0.000000 11 C 2.201876 1.317602 5.759336 11.722340 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204470 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133923 10.287071 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448889 8.093873 2.300771 7.744608 7.703620 18 C 5.726558 7.611440 1.376269 6.844332 7.031899 19 C 8.870120 11.088823 6.465763 1.159165 9.978343 20 C 6.204462 8.280984 2.455567 5.378260 7.499945 21 C 7.201135 9.237220 3.728505 4.819447 8.454393 22 C 7.945678 10.063143 4.866928 3.500990 9.153885 23 C 7.816415 10.028674 5.071022 2.586543 8.995772 24 C 6.908148 9.155891 4.228954 3.502546 8.103994 25 C 6.045060 8.246387 2.849689 4.821681 7.312706 26 C 3.639751 4.166815 4.413383 11.320062 4.272199 27 C 4.019925 4.535685 5.173060 11.537773 4.481430 28 C 4.987109 4.958795 6.515457 12.863240 5.143186 29 C 5.577325 5.074915 7.181752 13.920877 5.598572 30 C 5.306240 4.737847 6.659901 13.749201 5.426195 31 C 4.388565 4.271639 5.337407 12.510646 4.784024 32 H 2.094071 2.144407 6.871438 10.871491 1.077299 33 H 3.224688 2.146233 6.090829 12.475566 3.139757 34 H 3.477473 5.394076 1.976847 8.150308 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335347 8.951973 3.340207 7.704439 8.568930 37 H 7.587667 9.486809 4.073719 5.620266 8.821121 38 H 8.809210 10.877742 5.824966 3.481229 9.984833 39 H 7.095782 9.354259 4.862770 3.484676 8.225667 40 H 5.515403 7.699885 2.492522 5.633741 6.776413 41 H 3.965582 4.901111 4.926608 10.764101 4.542948 42 H 6.489442 5.761340 8.250320 14.929340 6.365881 43 H 6.061422 5.212369 7.413745 14.637429 6.087083 44 H 3.281489 3.902383 3.765426 10.639978 4.106206 45 H 2.609654 4.194217 2.692462 8.935623 3.808059 46 H 5.622648 7.067051 2.926136 9.532348 6.707717 47 H 6.655165 7.842921 3.442543 10.482082 7.720818 48 H 5.889255 6.796278 4.133886 11.228930 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643579 4.773656 3.904013 4.684177 18 C 6.702762 4.262980 4.240909 3.657028 4.327067 19 C 10.731229 8.840068 8.887356 8.883167 9.191961 20 C 7.543068 5.242810 5.253157 4.913391 5.438831 21 C 8.522832 6.303599 6.508257 6.130711 6.727514 22 C 9.478042 7.376849 7.568545 7.321242 7.830957 23 C 9.563555 7.551234 7.590093 7.509480 7.869105 24 C 8.703849 6.694743 6.549667 6.559681 6.806522 25 C 7.658383 5.494648 5.295507 5.201497 5.506285 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769670 3.793193 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082257 30 C 3.983277 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707530 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020642 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922942 5.584493 5.823646 4.937168 5.689688 37 H 8.692402 6.476380 6.810640 6.305104 7.012930 38 H 10.300681 8.246696 8.533912 8.253618 8.808247 39 H 9.012290 7.143717 6.881414 7.027709 7.141086 40 H 7.121743 4.993713 4.564493 4.567914 4.731863 41 H 4.508343 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937243 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190745 6.535535 10.546581 7.370383 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522333 30 C 5.827311 8.131677 7.910421 12.690190 9.049160 31 C 4.498132 6.778724 6.559768 11.432965 7.716138 32 H 7.052052 8.484754 7.715493 10.082938 8.017578 33 H 5.477827 7.192267 7.023136 11.447400 8.015581 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157505 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029911 2.675846 4.581718 2.143747 41 H 4.850897 7.107879 6.276026 9.815105 6.929823 42 H 7.579454 9.970217 9.581976 13.932384 10.590943 43 H 6.471760 8.679155 8.599748 13.561370 9.809290 44 H 3.046474 4.663568 4.600958 9.540955 5.745951 45 H 2.627851 3.925913 3.451816 7.858098 4.312729 46 H 2.745332 4.785573 4.143133 8.473779 5.016494 47 H 2.699557 4.527756 4.395855 9.378590 5.559724 48 H 3.427598 5.714357 5.376025 10.151395 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006738 7.895931 6.684621 27 C 8.710149 9.624327 9.379914 8.153311 7.059988 28 C 10.087059 11.005982 10.743993 9.499091 8.426184 29 C 10.820690 11.836538 11.702804 10.517668 9.367358 30 C 10.277184 11.386833 11.413551 10.326493 9.094327 31 C 8.920608 10.049473 10.131262 9.093684 7.833741 32 H 8.930937 9.494514 9.221127 8.336604 7.697480 33 H 8.978452 10.029723 10.220537 9.389436 8.261686 34 H 5.155882 6.033393 5.851864 4.713785 3.531432 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911770 4.236146 5.266600 5.286221 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292149 9.094455 8.717535 7.434483 6.438751 42 H 11.895444 12.902684 12.743285 11.538732 10.407958 43 H 10.986002 12.145936 12.257745 11.220838 9.958791 44 H 6.703880 7.875570 8.210820 7.454224 6.206390 45 H 5.301601 6.350076 6.570074 5.804489 4.638578 46 H 6.367069 7.341708 7.213383 6.059418 4.839709 47 H 6.751958 7.895612 8.041544 7.077687 5.777238 48 H 7.782839 8.869974 8.853380 7.735720 6.466099 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295216 6.289755 33 H 3.372153 4.275023 4.701512 4.417215 3.537030 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035570 36 H 7.235222 8.259368 9.530756 9.937006 9.109767 37 H 8.321511 9.153147 10.512174 11.130685 10.464696 38 H 10.034529 10.649914 12.032392 12.830697 12.332751 39 H 8.115957 8.191283 9.489127 10.602126 10.550901 40 H 5.859819 6.114948 7.462996 8.459476 8.282745 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486413 5.324584 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363595 5.229077 0.000000 35 H 2.800939 7.010852 4.403122 3.497060 0.000000 36 H 7.760222 9.330514 8.029691 5.263585 5.198599 37 H 9.090231 9.370151 9.046042 5.700969 6.825391 38 H 10.980977 10.308022 10.831897 7.061974 8.935434 39 H 9.390457 8.351613 9.764982 4.975111 8.040537 40 H 7.078914 7.175885 7.736664 2.709734 5.586510 41 H 3.358034 5.072420 4.971987 3.152420 4.414308 42 H 3.376654 6.981786 5.190656 6.903739 5.944637 43 H 2.129093 6.970842 3.771623 6.532973 4.526656 44 H 2.967607 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388717 3.253964 46 H 4.352686 7.436750 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605614 5.764090 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269048 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846353 10.143824 7.368301 5.441954 42 H 10.992157 12.208840 13.901581 11.584601 9.481028 43 H 9.604296 11.088591 13.057996 11.499199 9.193509 44 H 5.524508 6.708702 8.680300 7.995921 5.790354 45 H 4.823540 5.486623 7.197569 6.331414 4.286213 46 H 5.803047 6.808358 8.363359 6.282964 3.964107 47 H 5.430706 6.943157 8.821897 7.489553 5.120592 48 H 6.718805 8.075278 9.859767 7.988799 5.621822 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187963 4.650316 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903829 48 H 3.318896 5.105521 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458902026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060496305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000005 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2947 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000003388 0.000001002 2 9 0.000002052 0.000003039 0.000001378 3 9 -0.000001127 -0.000000830 -0.000000503 4 8 -0.000000553 -0.000000718 -0.000000364 5 7 0.000003179 -0.000000784 0.000000418 6 7 0.000002893 -0.000002239 0.000000009 7 7 0.000004889 -0.000001771 0.000000529 8 7 -0.000001101 0.000000720 -0.000000092 9 7 -0.000002997 -0.000005467 -0.000002309 10 6 0.000003930 -0.000003000 0.000000057 11 6 0.000004071 -0.000000414 0.000000919 12 6 0.000001972 0.000000345 0.000000555 13 6 0.000000258 0.000000624 0.000000252 14 6 -0.000000622 0.000002109 0.000000486 15 6 -0.000002319 0.000002394 0.000000188 16 6 -0.000000415 0.000001862 0.000000549 17 6 -0.000000531 0.000002225 0.000000579 18 6 -0.000000903 0.000000828 -0.000000151 19 6 -0.000002776 -0.000004346 -0.000002056 20 6 -0.000001342 -0.000000575 -0.000000464 21 6 -0.000001029 -0.000000641 -0.000000310 22 6 -0.000001281 -0.000001960 -0.000000940 23 6 -0.000002145 -0.000003147 -0.000001386 24 6 -0.000002553 -0.000003090 -0.000001288 25 6 -0.000002063 -0.000001826 -0.000001045 26 6 0.000000447 0.000000812 0.000000387 27 6 -0.000000369 -0.000000120 -0.000000198 28 6 -0.000000389 0.000000130 0.000000045 29 6 0.000000576 0.000001289 0.000000479 30 6 0.000001354 0.000002316 0.000000898 31 6 0.000001169 0.000002103 0.000000934 32 1 0.000004195 -0.000004148 -0.000000284 33 1 0.000004391 0.000000753 0.000001224 34 1 -0.000000821 -0.000000753 -0.000000391 35 1 0.000000041 0.000003176 0.000000938 36 1 -0.000000315 0.000002629 0.000000719 37 1 -0.000000429 0.000000320 0.000000005 38 1 -0.000001184 -0.000001904 -0.000000853 39 1 -0.000003176 -0.000004007 -0.000001925 40 1 -0.000002409 -0.000001751 -0.000001082 41 1 -0.000001124 -0.000001036 -0.000000574 42 1 0.000000547 0.000001464 0.000000568 43 1 0.000002025 0.000003244 0.000001424 44 1 0.000002556 0.000001530 0.000001022 45 1 0.000001892 -0.000000043 0.000000416 46 1 -0.000003003 0.000001318 -0.000000295 47 1 -0.000002973 0.000003375 0.000000320 48 1 -0.000002361 0.000002574 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001875 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 0.000000055 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= -9.55D-12 DEPred=-4.86D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00120 0.00215 0.00321 0.00361 0.00657 Eigenvalues --- 0.00872 0.01170 0.01433 0.01692 0.01801 Eigenvalues --- 0.01866 0.01894 0.01944 0.02116 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02236 0.02245 Eigenvalues --- 0.02254 0.02262 0.02269 0.02281 0.02295 Eigenvalues --- 0.02309 0.02313 0.02325 0.02389 0.02531 Eigenvalues --- 0.02672 0.02772 0.03781 0.03838 0.04612 Eigenvalues --- 0.05010 0.05119 0.05440 0.05464 0.05589 Eigenvalues --- 0.05712 0.05927 0.06073 0.06532 0.06919 Eigenvalues --- 0.07822 0.08120 0.08226 0.09640 0.12915 Eigenvalues --- 0.15022 0.15574 0.15907 0.15918 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16030 Eigenvalues --- 0.16059 0.16105 0.16221 0.16667 0.17529 Eigenvalues --- 0.19172 0.19408 0.21610 0.22050 0.22265 Eigenvalues --- 0.22865 0.22930 0.23338 0.23878 0.24310 Eigenvalues --- 0.24628 0.24859 0.24993 0.25000 0.25150 Eigenvalues --- 0.25374 0.25765 0.26052 0.26413 0.27280 Eigenvalues --- 0.29571 0.30424 0.30765 0.31731 0.32669 Eigenvalues --- 0.33623 0.34230 0.34678 0.34964 0.35049 Eigenvalues --- 0.35094 0.35230 0.35351 0.35866 0.35952 Eigenvalues --- 0.35987 0.36011 0.36040 0.36081 0.36206 Eigenvalues --- 0.36479 0.36505 0.36650 0.37174 0.38612 Eigenvalues --- 0.39442 0.40818 0.41637 0.42870 0.43271 Eigenvalues --- 0.43506 0.44197 0.46146 0.46309 0.47125 Eigenvalues --- 0.47268 0.47448 0.47882 0.48292 0.48515 Eigenvalues --- 0.48941 0.49934 0.50409 0.52025 0.52791 Eigenvalues --- 0.53583 0.53945 0.55127 0.56061 0.60753 Eigenvalues --- 0.64081 0.67758 1.28952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.45524978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23813 0.76187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.141566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099840 6.702087 2 9 0 -1.709368 11.024746 3.033182 3 9 0 2.316046 9.186776 -0.080002 4 8 0 1.179735 8.318070 4.482419 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361056 11.070233 5.349729 7 7 0 2.169859 13.016212 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571153 4.011316 12.033610 10 6 0 2.970077 12.136236 4.868188 11 6 0 0.988190 12.440468 4.307637 12 6 0 0.046269 10.312484 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255440 8.315257 4.392887 15 6 0 -1.255327 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169790 7.374147 8.069786 18 6 0 -0.875848 7.028296 7.794872 19 6 0 2.817527 4.523239 11.316919 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691520 5.673576 10.937464 23 6 0 1.888500 5.153232 10.435200 24 6 0 2.174758 5.253212 9.071245 25 6 0 1.270550 5.864700 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412579 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958849 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028810 12.286907 4.998400 33 1 0 0.053856 12.812393 3.921331 34 1 0 1.008405 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727062 7.230031 8.978979 37 1 0 -1.115749 6.699159 10.485759 38 1 0 0.474538 5.601377 11.993169 39 1 0 3.099665 4.850681 8.684560 40 1 0 1.485467 5.937145 7.167386 41 1 0 1.940658 8.479206 2.377246 42 1 0 0.521425 10.872239 -0.870347 43 1 0 -1.345852 11.710570 0.596880 44 1 0 -0.908388 10.830184 5.203847 45 1 0 0.195540 9.918136 6.240521 46 1 0 -0.401524 6.452382 3.719468 47 1 0 -2.168094 6.508994 3.625462 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841155 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380011 3.414398 5.618627 3.009328 0.000000 6 N 6.192344 4.683675 5.747296 3.118035 1.348478 7 N 7.487631 4.518329 5.757471 4.808683 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232546 9.015957 10.429893 10 C 7.357271 5.147802 5.797556 4.234682 2.076074 11 C 6.301035 3.302321 5.621484 4.130545 1.343359 12 C 3.965781 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991417 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298884 17 C 1.712432 6.237487 9.477732 4.997951 5.947317 18 C 2.538716 6.272165 8.767032 4.106249 5.462211 19 C 8.172784 11.462228 12.324360 7.987083 9.424565 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625907 10.863462 6.114798 7.253299 22 C 6.060854 9.842609 11.677594 6.992804 8.189341 23 C 6.749917 10.109857 11.270393 6.778949 8.243024 24 C 6.283563 9.211690 9.961838 5.607205 7.366584 25 C 4.971300 7.901906 9.003831 4.474278 6.315886 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827426 2.344307 3.601858 4.779091 4.378071 31 C 5.525190 1.356578 4.054270 3.667802 3.344511 32 H 8.274136 6.195307 6.191489 4.912752 3.114164 33 H 6.218847 2.663354 5.854338 4.667051 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126574 10.551157 6.055240 6.847552 37 H 4.412084 8.637360 11.384233 6.627987 7.490582 38 H 6.755334 10.698773 12.728224 8.018048 9.043277 39 H 7.106302 9.653183 9.809859 5.776410 7.690995 40 H 4.913043 7.292619 7.985899 3.601572 5.789200 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895577 43 H 7.261580 2.556965 4.498578 5.743262 5.031817 44 H 3.697490 2.321898 6.404438 3.345359 2.051927 45 H 3.620777 3.891052 6.706746 2.572892 2.055823 46 H 4.226028 4.804993 5.412769 2.561887 5.209360 47 H 3.540352 4.577471 6.403787 3.900652 5.932791 48 H 4.648124 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796270 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849833 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289157 9.915029 3.465775 13 C 3.204468 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464152 10.010022 5.716711 15 C 5.695413 6.888135 3.133928 10.287080 6.729205 16 C 4.965312 6.461593 1.301107 8.866070 6.183430 17 C 6.448902 8.093884 2.300771 7.744608 7.703633 18 C 5.726563 7.611442 1.376269 6.844333 7.031903 19 C 8.870110 11.088811 6.465764 1.159165 9.978332 20 C 6.204462 8.280982 2.455568 5.378261 7.499945 21 C 7.201155 9.237237 3.728507 4.819447 8.454414 22 C 7.945693 10.063155 4.866929 3.500989 9.153900 23 C 7.816408 10.028664 5.071023 2.586543 8.995764 24 C 6.908120 9.155862 4.228953 3.502546 8.103964 25 C 6.045033 8.246360 2.849688 4.821681 7.312678 26 C 3.639747 4.166816 4.413383 11.320060 4.272196 27 C 4.019920 4.535686 5.173060 11.537774 4.481427 28 C 4.987104 4.958796 6.515457 12.863241 5.143181 29 C 5.577319 5.074914 7.181752 13.920877 5.598567 30 C 5.306235 4.737845 6.659901 13.749198 5.426189 31 C 4.388561 4.271638 5.337406 12.510643 4.784019 32 H 2.094071 2.144407 6.871435 10.871478 1.077299 33 H 3.224688 2.146233 6.090825 12.475552 3.139757 34 H 3.477471 5.394076 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011622 36 H 7.335363 8.951986 3.340207 7.704441 8.568945 37 H 7.587705 9.486844 4.073722 5.620266 8.821161 38 H 8.809235 10.877765 5.824967 3.481229 9.984861 39 H 7.095736 9.354213 4.862769 3.484676 8.225618 40 H 5.515353 7.699839 2.492520 5.633741 6.776363 41 H 3.965578 4.901114 4.926608 10.764103 4.542946 42 H 6.489436 5.761339 8.250321 14.929340 6.365875 43 H 6.061417 5.212366 7.413744 14.637426 6.087077 44 H 3.281489 3.902382 3.765421 10.639967 4.106206 45 H 2.609655 4.194217 2.692457 8.935612 3.808060 46 H 5.622646 7.067052 2.926143 9.532361 6.707715 47 H 6.655163 7.842921 3.442548 10.482094 7.720817 48 H 5.889253 6.796279 4.133890 11.228940 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657028 4.327069 19 C 10.731217 8.840060 8.887354 8.883168 9.191970 20 C 7.543065 5.242808 5.253157 4.913391 5.438835 21 C 8.522845 6.303610 6.508265 6.130713 6.727515 22 C 9.478050 7.376855 7.568551 7.321244 7.830960 23 C 9.563545 7.551227 7.590091 7.509482 7.869113 24 C 8.703823 6.694723 6.549658 6.559681 6.806535 25 C 7.658359 5.494628 5.295497 5.201497 5.506297 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707532 5.891265 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922952 5.584503 5.823650 4.937167 5.689683 37 H 8.692432 6.476404 6.810655 6.305108 7.012927 38 H 10.300699 8.246710 8.533921 8.253621 8.808247 39 H 9.012250 7.143687 6.881399 7.027709 7.141102 40 H 7.121703 4.993679 4.564473 4.567913 4.731881 41 H 4.508347 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764013 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546582 7.370385 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522131 8.910449 8.509877 12.909591 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432962 7.716138 32 H 7.052054 8.484768 7.715499 10.082928 8.017579 33 H 5.477829 7.192274 7.023136 11.447387 8.015577 34 H 2.482994 4.227699 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720944 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815107 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663575 4.600958 9.540946 5.745947 45 H 2.627854 3.925924 3.451819 7.858088 4.312726 46 H 2.745332 4.785571 4.143136 8.473791 5.016501 47 H 2.699556 4.527749 4.395856 9.378600 5.559728 48 H 3.427598 5.714354 5.376027 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710157 9.624334 9.379915 8.153305 7.059982 28 C 10.087066 11.005988 10.743994 9.499086 8.426178 29 C 10.820697 11.836544 11.702805 10.517662 9.367352 30 C 10.277191 11.386838 11.413550 10.326486 9.094319 31 C 8.920615 10.049478 10.131260 9.093675 7.833732 32 H 8.930960 9.494532 9.221120 8.336573 7.697451 33 H 8.978462 10.029728 10.220527 9.389412 8.261663 34 H 5.155890 6.033399 5.851864 4.713778 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717538 7.434478 6.438746 42 H 11.895451 12.902690 12.743286 11.538727 10.407952 43 H 10.986009 12.145940 12.257743 11.220830 9.958783 44 H 6.703888 7.875574 8.210812 7.454205 6.206371 45 H 5.301614 6.350083 6.570066 5.804465 4.638554 46 H 6.367071 7.341712 7.213394 6.059435 4.839725 47 H 6.751954 7.895612 8.041553 7.077705 5.777255 48 H 7.782840 8.869978 8.853388 7.735732 6.466110 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741486 6.295209 6.289748 33 H 3.372159 4.275031 4.701521 4.417223 3.537036 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109770 37 H 8.321525 9.153161 10.512187 11.130698 10.464709 38 H 10.034538 10.649924 12.032402 12.830707 12.332760 39 H 8.115944 8.191272 9.489117 10.602115 10.550888 40 H 5.859803 6.114934 7.462984 8.459464 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744141 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330531 8.029699 5.263588 5.198598 37 H 9.090244 9.370194 9.046067 5.700982 6.825395 38 H 10.980986 10.308053 10.831911 7.061983 8.935436 39 H 9.390443 8.351560 9.764946 4.975098 8.040534 40 H 7.078899 7.175832 7.736628 2.709711 5.586507 41 H 3.358034 5.072417 4.971995 3.152420 4.414308 42 H 3.376654 6.981778 5.190664 6.903739 5.944637 43 H 2.129093 6.970834 3.771628 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379488 2.562864 3.053879 47 H 4.501120 8.583173 6.690101 3.850249 2.510662 48 H 3.199863 7.605611 5.764094 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846366 10.143835 7.368291 5.441940 42 H 10.992159 12.208853 13.901591 11.584590 9.481016 43 H 9.604299 11.088604 13.058004 11.499186 9.193495 44 H 5.524517 6.708723 8.680311 7.995893 5.790324 45 H 4.823552 5.486651 7.197583 6.331380 4.286173 46 H 5.803044 6.808356 8.363361 6.282985 3.964131 47 H 5.430698 6.943145 8.821892 7.489577 5.120619 48 H 6.718800 8.075276 9.859768 7.988815 5.621838 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458527036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060121331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000005 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2417 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2687 2546. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000003406 0.000001001 2 9 0.000002087 0.000003001 0.000001348 3 9 -0.000001104 -0.000000836 -0.000000518 4 8 -0.000000565 -0.000000718 -0.000000345 5 7 0.000003000 -0.000000693 0.000000449 6 7 0.000002918 -0.000002337 -0.000000007 7 7 0.000004761 -0.000001822 0.000000572 8 7 -0.000000986 0.000000663 -0.000000097 9 7 -0.000002976 -0.000005496 -0.000002296 10 6 0.000003998 -0.000002860 0.000000044 11 6 0.000004170 -0.000000472 0.000000825 12 6 0.000002006 0.000000391 0.000000569 13 6 0.000000272 0.000000636 0.000000225 14 6 -0.000000608 0.000002128 0.000000501 15 6 -0.000002348 0.000002373 0.000000164 16 6 -0.000000677 0.000001973 0.000000393 17 6 -0.000000473 0.000002224 0.000000539 18 6 -0.000000971 0.000000770 0.000000106 19 6 -0.000002667 -0.000004405 -0.000001940 20 6 -0.000001357 -0.000000559 -0.000000463 21 6 -0.000001023 -0.000000593 -0.000000408 22 6 -0.000001421 -0.000001865 -0.000000885 23 6 -0.000002173 -0.000003141 -0.000001395 24 6 -0.000002549 -0.000003101 -0.000001473 25 6 -0.000002133 -0.000001819 -0.000001033 26 6 0.000000369 0.000000891 0.000000323 27 6 -0.000000446 -0.000000104 -0.000000093 28 6 -0.000000330 0.000000119 -0.000000024 29 6 0.000000505 0.000001334 0.000000493 30 6 0.000001309 0.000002296 0.000001019 31 6 0.000001253 0.000002045 0.000000900 32 1 0.000004200 -0.000004161 -0.000000264 33 1 0.000004454 0.000000730 0.000001237 34 1 -0.000000805 -0.000000749 -0.000000398 35 1 0.000000069 0.000003148 0.000000949 36 1 -0.000000288 0.000002618 0.000000698 37 1 -0.000000390 0.000000353 0.000000010 38 1 -0.000001155 -0.000001886 -0.000000819 39 1 -0.000003157 -0.000004062 -0.000001924 40 1 -0.000002414 -0.000001788 -0.000001091 41 1 -0.000001101 -0.000001043 -0.000000565 42 1 0.000000562 0.000001462 0.000000547 43 1 0.000002035 0.000003232 0.000001415 44 1 0.000002586 0.000001506 0.000001036 45 1 0.000001883 -0.000000050 0.000000430 46 1 -0.000002992 0.000001310 -0.000000298 47 1 -0.000002958 0.000003385 0.000000320 48 1 -0.000002354 0.000002565 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001875 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 0.000000012 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 1.50D-11 DEPred=-2.14D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00225 0.00293 0.00346 0.00653 Eigenvalues --- 0.00867 0.01166 0.01432 0.01692 0.01801 Eigenvalues --- 0.01862 0.01887 0.01944 0.02115 0.02123 Eigenvalues --- 0.02183 0.02193 0.02226 0.02236 0.02240 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02325 0.02386 0.02517 Eigenvalues --- 0.02668 0.02732 0.03784 0.03838 0.04602 Eigenvalues --- 0.04989 0.05082 0.05405 0.05446 0.05587 Eigenvalues --- 0.05712 0.05945 0.05979 0.06532 0.06829 Eigenvalues --- 0.07798 0.07922 0.08247 0.09623 0.12907 Eigenvalues --- 0.14844 0.15587 0.15901 0.15914 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16029 Eigenvalues --- 0.16054 0.16104 0.16218 0.16667 0.17546 Eigenvalues --- 0.19173 0.19397 0.21508 0.22048 0.22303 Eigenvalues --- 0.22892 0.22900 0.23307 0.23875 0.24297 Eigenvalues --- 0.24616 0.24867 0.24990 0.24999 0.25136 Eigenvalues --- 0.25352 0.25744 0.26037 0.26276 0.27304 Eigenvalues --- 0.29590 0.30392 0.30768 0.31526 0.32618 Eigenvalues --- 0.33631 0.34283 0.34655 0.34964 0.35045 Eigenvalues --- 0.35089 0.35215 0.35348 0.35863 0.35952 Eigenvalues --- 0.35983 0.36010 0.36041 0.36078 0.36195 Eigenvalues --- 0.36477 0.36506 0.36660 0.37145 0.38631 Eigenvalues --- 0.39453 0.40722 0.41630 0.42867 0.43252 Eigenvalues --- 0.43481 0.44049 0.46138 0.46316 0.47020 Eigenvalues --- 0.47272 0.47458 0.47842 0.48285 0.48499 Eigenvalues --- 0.48932 0.49733 0.50447 0.52023 0.52690 Eigenvalues --- 0.53593 0.53934 0.55090 0.56080 0.60771 Eigenvalues --- 0.63883 0.67770 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.14697456D-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= 1.93418745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.110981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099847 6.702089 2 9 0 -1.709371 11.024741 3.033179 3 9 0 2.316052 9.186780 -0.079998 4 8 0 1.179736 8.318074 4.482422 5 7 0 1.080717 11.283619 4.984207 6 7 0 2.361050 11.070240 5.349734 7 7 0 2.169852 13.016217 4.216803 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571150 4.011305 12.033605 10 6 0 2.970069 12.136244 4.868194 11 6 0 0.988184 12.440470 4.307635 12 6 0 0.046265 10.312485 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255321 7.085041 3.484849 16 6 0 -1.424479 7.891936 5.821393 17 6 0 -2.169787 7.374155 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817525 4.523230 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202974 6.285372 10.081253 22 6 0 0.691528 5.673588 10.937465 23 6 0 1.888499 5.153226 10.435198 24 6 0 2.174749 5.253192 9.071240 25 6 0 1.270542 5.864682 8.222989 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219088 9.180643 1.990401 28 6 0 1.312085 9.638370 0.689192 29 6 0 0.412581 10.539323 0.150877 30 6 0 -0.617435 11.000294 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028802 12.286918 4.998408 33 1 0 0.053850 12.812392 3.921326 34 1 0 1.008406 7.866712 5.325723 35 1 0 -2.084544 8.968635 4.122038 36 1 0 -2.727057 7.230042 8.978982 37 1 0 -1.115732 6.699188 10.485764 38 1 0 0.474553 5.601401 11.993172 39 1 0 3.099649 4.850647 8.684552 40 1 0 1.485452 5.937117 7.167379 41 1 0 1.940663 8.479211 2.377249 42 1 0 0.521428 10.872238 -0.870347 43 1 0 -1.345853 11.710565 0.596876 44 1 0 -0.908393 10.830183 5.203845 45 1 0 0.195535 9.918138 6.240521 46 1 0 -0.401517 6.452380 3.719472 47 1 0 -2.168087 6.508989 3.625462 48 1 0 -1.191305 7.382886 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414399 5.618627 3.009327 0.000000 6 N 6.192334 4.683677 5.747299 3.118036 1.348478 7 N 7.487622 4.518331 5.757470 4.808682 2.185639 8 N 2.551289 5.224851 7.397066 2.801743 4.519867 9 N 9.329231 12.572982 13.232543 9.015958 10.429900 10 C 7.357261 5.147804 5.797558 4.234682 2.076074 11 C 6.301026 3.302322 5.621482 4.130543 1.343359 12 C 3.965772 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753651 3.991417 5.466274 2.906032 5.033210 16 C 1.732055 4.203542 7.105956 2.959118 4.298883 17 C 1.712432 6.237484 9.477731 4.997949 5.947310 18 C 2.538715 6.272164 8.767032 4.106248 5.462209 19 C 8.172784 11.462230 12.324359 7.987083 9.424572 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625903 10.863457 6.114792 7.253290 22 C 6.060854 9.842607 11.677590 6.992799 8.189334 23 C 6.749917 10.109859 11.270391 6.778949 8.243029 24 C 6.283562 9.211697 9.961839 5.607210 7.366600 25 C 4.971300 7.901912 9.003834 4.474284 6.315902 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018618 4.605163 29 C 7.736382 3.611921 2.346460 4.927956 4.935733 30 C 6.827424 2.344307 3.601858 4.779091 4.378072 31 C 5.525187 1.356578 4.054270 3.667802 3.344512 32 H 8.274127 6.195309 6.191493 4.912753 3.114164 33 H 6.218839 2.663353 5.854333 4.667049 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055238 6.847544 37 H 4.412085 8.637352 11.384226 6.627978 7.490562 38 H 6.755335 10.698768 12.728218 8.018041 9.043265 39 H 7.106301 9.653193 9.809863 5.776419 7.691019 40 H 4.913042 7.292629 7.985906 3.601586 5.789226 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760330 4.498581 2.585749 5.967349 5.895578 43 H 7.261577 2.556965 4.498578 5.743262 5.031818 44 H 3.697481 2.321898 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706746 2.572892 2.055823 46 H 4.226032 4.804994 5.412772 2.561887 5.209361 47 H 3.540360 4.577471 6.403788 3.900653 5.932791 48 H 4.648129 3.726064 4.680295 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796277 12.006435 7.607504 0.000000 10 C 1.318768 1.356101 6.142733 10.849841 0.000000 11 C 2.201876 1.317602 5.759334 11.722335 2.081982 12 C 2.438211 3.586493 3.289159 9.915034 3.465775 13 C 3.204469 4.416958 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010021 5.716712 15 C 5.695414 6.888135 3.133925 10.287074 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183429 17 C 6.448893 8.093876 2.300771 7.744608 7.703624 18 C 5.726560 7.611441 1.376269 6.844332 7.031900 19 C 8.870116 11.088819 6.465763 1.159165 9.978339 20 C 6.204462 8.280983 2.455568 5.378260 7.499945 21 C 7.201143 9.237227 3.728506 4.819447 8.454401 22 C 7.945684 10.063148 4.866928 3.500989 9.153891 23 C 7.816413 10.028670 5.071023 2.586543 8.995770 24 C 6.908138 9.155880 4.228953 3.502546 8.103983 25 C 6.045050 8.246377 2.849688 4.821681 7.312696 26 C 3.639749 4.166816 4.413383 11.320061 4.272198 27 C 4.019922 4.535686 5.173060 11.537773 4.481429 28 C 4.987107 4.958795 6.515457 12.863240 5.143184 29 C 5.577322 5.074915 7.181752 13.920876 5.598569 30 C 5.306237 4.737846 6.659901 13.749199 5.426192 31 C 4.388563 4.271638 5.337406 12.510644 4.784022 32 H 2.094071 2.144407 6.871437 10.871486 1.077299 33 H 3.224688 2.146233 6.090828 12.475560 3.139757 34 H 3.477472 5.394076 1.976847 8.150307 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335352 8.951977 3.340207 7.704440 8.568935 37 H 7.587682 9.486822 4.073721 5.620266 8.821136 38 H 8.809220 10.877751 5.824966 3.481229 9.984844 39 H 7.095765 9.354242 4.862770 3.484676 8.225649 40 H 5.515384 7.699868 2.492521 5.633741 6.776394 41 H 3.965580 4.901113 4.926608 10.764102 4.542947 42 H 6.489439 5.761340 8.250320 14.929340 6.365878 43 H 6.061419 5.212367 7.413745 14.637428 6.087080 44 H 3.281489 3.902382 3.765424 10.639973 4.106206 45 H 2.609654 4.194217 2.692460 8.935618 3.808060 46 H 5.622647 7.067052 2.926139 9.532352 6.707716 47 H 6.655164 7.842921 3.442544 10.482086 7.720818 48 H 5.889254 6.796279 4.133887 11.228933 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643582 4.773657 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731224 8.840065 8.887355 8.883167 9.191964 20 C 7.543066 5.242809 5.253157 4.913391 5.438832 21 C 8.522837 6.303603 6.508260 6.130712 6.727514 22 C 9.478045 7.376851 7.568547 7.321243 7.830958 23 C 9.563551 7.551231 7.590092 7.509481 7.869108 24 C 8.703840 6.694735 6.549663 6.559681 6.806527 25 C 7.658374 5.494640 5.295503 5.201497 5.506289 26 C 3.282501 2.527399 1.516877 2.515965 3.004963 27 C 4.006165 3.633794 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082257 30 C 3.983278 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692168 4.707531 5.891264 34 H 4.685741 2.629676 1.919822 2.489250 3.020643 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584496 5.823647 4.937168 5.689686 37 H 8.692413 6.476389 6.810646 6.305105 7.012929 38 H 10.300687 8.246701 8.533915 8.253619 8.808247 39 H 9.012274 7.143705 6.881408 7.027709 7.141091 40 H 7.121728 4.993700 4.564485 4.567914 4.731870 41 H 4.508345 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093721 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879734 11.890311 8.746480 29 C 6.522131 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131677 7.910421 12.690189 9.049160 31 C 4.498132 6.778725 6.559768 11.432963 7.716138 32 H 7.052053 8.484759 7.715496 10.082935 8.017579 33 H 5.477827 7.192269 7.023136 11.447395 8.015579 34 H 2.482994 4.227697 3.217149 7.095504 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850897 7.107880 6.276027 9.815106 6.929824 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471760 8.679155 8.599748 13.561369 9.809290 44 H 3.046474 4.663569 4.600957 9.540951 5.745949 45 H 2.627852 3.925916 3.451817 7.858094 4.312728 46 H 2.745332 4.785573 4.143134 8.473783 5.016497 47 H 2.699557 4.527754 4.395856 9.378593 5.559726 48 H 3.427598 5.714356 5.376026 10.151398 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710152 9.624329 9.379915 8.153309 7.059986 28 C 10.087062 11.005984 10.743994 9.499089 8.426181 29 C 10.820692 11.836540 11.702804 10.517666 9.367355 30 C 10.277187 11.386835 11.413551 10.326490 9.094324 31 C 8.920611 10.049475 10.131261 9.093680 7.833737 32 H 8.930946 9.494521 9.221125 8.336593 7.697469 33 H 8.978455 10.029724 10.220533 9.389427 8.261677 34 H 5.155885 6.033395 5.851864 4.713782 3.531429 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292152 9.094457 8.717536 7.434481 6.438749 42 H 11.895446 12.902687 12.743285 11.538730 10.407955 43 H 10.986005 12.145937 12.257744 11.220835 9.958788 44 H 6.703882 7.875571 8.210816 7.454216 6.206382 45 H 5.301606 6.350079 6.570071 5.804479 4.638569 46 H 6.367070 7.341709 7.213387 6.059424 4.839714 47 H 6.751957 7.895612 8.041547 7.077694 5.777244 48 H 7.782840 8.869975 8.853383 7.735725 6.466103 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741490 6.295213 6.289752 33 H 3.372155 4.275027 4.701517 4.417218 3.537033 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035570 36 H 7.235223 8.259369 9.530757 9.937007 9.109768 37 H 8.321517 9.153152 10.512179 11.130690 10.464701 38 H 10.034532 10.649918 12.032396 12.830701 12.332754 39 H 8.115952 8.191278 9.489123 10.602121 10.550896 40 H 5.859813 6.114942 7.462991 8.459472 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800939 7.010851 4.403122 3.497060 0.000000 36 H 7.760223 9.330520 8.029692 5.263586 5.198599 37 H 9.090236 9.370167 9.046051 5.700974 6.825393 38 H 10.980980 10.308034 10.831902 7.061977 8.935435 39 H 9.390452 8.351594 9.764968 4.975106 8.040536 40 H 7.078908 7.175865 7.736650 2.709725 5.586509 41 H 3.358034 5.072419 4.971991 3.152420 4.414308 42 H 3.376654 6.981782 5.190660 6.903739 5.944637 43 H 2.129093 6.970838 3.771625 6.532973 4.526656 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253965 46 H 4.352685 7.436749 6.379487 2.562861 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199864 7.605613 5.764092 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846358 10.143828 7.368297 5.441949 42 H 10.992157 12.208845 13.901585 11.584597 9.481024 43 H 9.604296 11.088596 13.057999 11.499194 9.193504 44 H 5.524510 6.708709 8.680304 7.995910 5.790342 45 H 4.823543 5.486633 7.197574 6.331401 4.286197 46 H 5.803046 6.808357 8.363360 6.282972 3.964116 47 H 5.430704 6.943153 8.821895 7.489562 5.120602 48 H 6.718804 8.075278 9.859767 7.988805 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187963 4.650316 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318896 5.105521 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459009992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060604272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1274 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000149 0.000003419 0.000000988 2 9 0.000002049 0.000003032 0.000001377 3 9 -0.000001134 -0.000000826 -0.000000496 4 8 -0.000000568 -0.000000725 -0.000000352 5 7 0.000003126 -0.000000774 0.000000446 6 7 0.000002909 -0.000002277 0.000000001 7 7 0.000004840 -0.000001771 0.000000535 8 7 -0.000001090 0.000000679 0.000000011 9 7 -0.000003017 -0.000005461 -0.000002330 10 6 0.000003948 -0.000002972 0.000000066 11 6 0.000004090 -0.000000420 0.000000867 12 6 0.000001979 0.000000365 0.000000572 13 6 0.000000286 0.000000635 0.000000265 14 6 -0.000000610 0.000002113 0.000000477 15 6 -0.000002326 0.000002377 0.000000173 16 6 -0.000000468 0.000001883 0.000000528 17 6 -0.000000426 0.000002199 0.000000560 18 6 -0.000000880 0.000000806 -0.000000115 19 6 -0.000002528 -0.000004507 -0.000001816 20 6 -0.000001363 -0.000000556 -0.000000491 21 6 -0.000001028 -0.000000608 -0.000000424 22 6 -0.000001469 -0.000001862 -0.000000869 23 6 -0.000002236 -0.000003092 -0.000001461 24 6 -0.000002546 -0.000003066 -0.000001529 25 6 -0.000002159 -0.000001792 -0.000001034 26 6 0.000000413 0.000000834 0.000000379 27 6 -0.000000382 -0.000000115 -0.000000184 28 6 -0.000000380 0.000000146 -0.000000003 29 6 0.000000556 0.000001292 0.000000502 30 6 0.000001360 0.000002302 0.000000919 31 6 0.000001203 0.000002087 0.000000901 32 1 0.000004202 -0.000004151 -0.000000276 33 1 0.000004413 0.000000745 0.000001225 34 1 -0.000000818 -0.000000745 -0.000000400 35 1 0.000000041 0.000003174 0.000000938 36 1 -0.000000312 0.000002623 0.000000714 37 1 -0.000000409 0.000000327 0.000000015 38 1 -0.000001160 -0.000001911 -0.000000813 39 1 -0.000003140 -0.000004044 -0.000001914 40 1 -0.000002406 -0.000001772 -0.000001057 41 1 -0.000001114 -0.000001042 -0.000000566 42 1 0.000000550 0.000001460 0.000000573 43 1 0.000002027 0.000003241 0.000001422 44 1 0.000002568 0.000001522 0.000001029 45 1 0.000001888 -0.000000040 0.000000408 46 1 -0.000003000 0.000001318 -0.000000295 47 1 -0.000002970 0.000003379 0.000000322 48 1 -0.000002359 0.000002574 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -4.55D-13 DEPred=-1.11D-12 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00211 0.00303 0.00350 0.00654 Eigenvalues --- 0.00868 0.01169 0.01432 0.01692 0.01802 Eigenvalues --- 0.01865 0.01892 0.01944 0.02116 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02243 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02309 0.02312 0.02325 0.02389 0.02526 Eigenvalues --- 0.02672 0.02758 0.03782 0.03839 0.04610 Eigenvalues --- 0.05010 0.05098 0.05429 0.05456 0.05588 Eigenvalues --- 0.05712 0.05938 0.06035 0.06531 0.06888 Eigenvalues --- 0.07820 0.08118 0.08238 0.09633 0.12912 Eigenvalues --- 0.14981 0.15579 0.15905 0.15918 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16028 Eigenvalues --- 0.16055 0.16103 0.16221 0.16668 0.17528 Eigenvalues --- 0.19174 0.19399 0.21560 0.22049 0.22279 Eigenvalues --- 0.22875 0.22922 0.23327 0.23874 0.24305 Eigenvalues --- 0.24618 0.24858 0.24991 0.25000 0.25142 Eigenvalues --- 0.25370 0.25764 0.26047 0.26350 0.27279 Eigenvalues --- 0.29582 0.30416 0.30767 0.31671 0.32644 Eigenvalues --- 0.33614 0.34220 0.34677 0.34963 0.35046 Eigenvalues --- 0.35091 0.35223 0.35351 0.35865 0.35952 Eigenvalues --- 0.35989 0.36013 0.36040 0.36080 0.36201 Eigenvalues --- 0.36477 0.36506 0.36650 0.37167 0.38610 Eigenvalues --- 0.39451 0.40751 0.41670 0.42877 0.43300 Eigenvalues --- 0.43481 0.44106 0.46139 0.46301 0.47075 Eigenvalues --- 0.47278 0.47475 0.47938 0.48290 0.48526 Eigenvalues --- 0.48948 0.49827 0.50443 0.52026 0.52742 Eigenvalues --- 0.53583 0.53950 0.55122 0.56072 0.60759 Eigenvalues --- 0.64005 0.67757 1.28945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.47530784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52777371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00001 0.00001 2.14848 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24734 A45 1.98944 0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00002 -0.00002 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95283 0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D11 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 0.00000 0.00000 -3.07246 D13 0.08080 0.00000 0.00000 -0.00000 -0.00000 0.08080 D14 -1.36252 0.00000 0.00000 0.00002 0.00002 -1.36250 D15 2.78243 0.00000 0.00000 0.00002 0.00002 2.78245 D16 0.73453 0.00000 0.00000 0.00002 0.00002 0.73455 D17 1.69333 0.00000 0.00000 0.00002 0.00002 1.69335 D18 -0.44490 0.00000 0.00000 0.00002 0.00002 -0.44488 D19 -2.49280 0.00000 0.00000 0.00002 0.00002 -2.49278 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00266 D21 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D23 -3.13531 0.00000 0.00000 0.00000 0.00000 -3.13531 D24 0.00609 -0.00000 0.00000 -0.00000 -0.00000 0.00609 D25 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D26 -0.00589 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D27 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 -3.13965 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0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.278149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901378 8.099797 6.702073 2 9 0 -1.709352 11.024766 3.033202 3 9 0 2.316019 9.186764 -0.080019 4 8 0 1.179726 8.318046 4.482404 5 7 0 1.080749 11.283596 4.984202 6 7 0 2.361088 11.070193 5.349694 7 7 0 2.169888 13.016192 4.216802 8 7 0 -0.477957 7.325384 6.511309 9 7 0 3.571167 4.011376 12.033637 10 6 0 2.970110 12.136196 4.868156 11 6 0 0.988214 12.440461 4.307656 12 6 0 0.046290 10.312471 5.238153 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255448 8.315262 4.392888 15 6 0 -1.255357 7.085056 3.484841 16 6 0 -1.424485 7.891933 5.821392 17 6 0 -2.169808 7.374108 8.069773 18 6 0 -0.875856 7.028285 7.794868 19 6 0 2.817537 4.523285 11.316940 20 6 0 0.070057 6.386977 8.713328 21 6 0 -0.203021 6.285300 10.081242 22 6 0 0.691487 5.673534 10.937461 23 6 0 1.888505 5.153262 10.435215 24 6 0 2.174797 5.253301 9.071271 25 6 0 1.270584 5.864773 8.223013 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219071 9.180630 1.990388 28 6 0 1.312064 9.638365 0.689182 29 6 0 0.412570 10.539334 0.150880 30 6 0 -0.617433 11.000316 0.958861 31 6 0 -0.707416 10.540692 2.257250 32 1 0 4.028848 12.286854 4.998346 33 1 0 0.053875 12.812402 3.921376 34 1 0 1.008401 7.866694 5.325711 35 1 0 -2.084547 8.968656 4.122054 36 1 0 -2.727086 7.229978 8.978959 37 1 0 -1.115819 6.699043 10.485739 38 1 0 0.474477 5.601290 11.993157 39 1 0 3.099734 4.850826 8.684599 40 1 0 1.485529 5.937262 7.167415 41 1 0 1.940638 8.479185 2.377226 42 1 0 0.521413 10.872255 -0.870343 43 1 0 -1.345843 11.710601 0.596901 44 1 0 -0.908363 10.830179 5.203860 45 1 0 0.195566 9.918118 6.240521 46 1 0 -0.401558 6.452383 3.719447 47 1 0 -2.168128 6.509014 3.625459 48 1 0 -1.191352 7.382911 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841176 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650804 4.215838 4.781374 0.000000 5 N 5.380054 3.414389 5.618623 3.009332 0.000000 6 N 6.192392 4.683661 5.747271 3.118031 1.348478 7 N 7.487673 4.518317 5.757477 4.808695 2.185639 8 N 2.551289 5.224844 7.397070 2.801740 4.519851 9 N 9.329233 12.572961 13.232562 9.015959 10.429856 10 C 7.357318 5.147786 5.797536 4.234684 2.076073 11 C 6.301072 3.302315 5.621504 4.130559 1.343359 12 C 3.965820 2.907138 5.890827 2.415278 1.441416 13 C 3.993312 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065320 5.789801 2.436821 3.823411 15 C 3.753620 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203546 7.105956 2.959118 4.298890 17 C 1.712432 6.237498 9.477736 4.997962 5.947349 18 C 2.538716 6.272165 8.767038 4.106255 5.462218 19 C 8.172786 11.462212 12.324375 7.987084 9.424532 20 C 3.975968 7.545808 9.497690 4.781330 6.237368 21 C 4.689596 8.625917 10.863484 6.114821 7.253333 22 C 6.060853 9.842613 11.677618 6.992824 8.189359 23 C 6.749918 10.109843 11.270406 6.778952 8.242997 24 C 6.283565 9.211662 9.961837 5.607186 7.366514 25 C 4.971303 7.901879 9.003827 4.474255 6.315819 26 C 5.201645 2.364701 3.614795 2.347822 2.873778 27 C 6.351871 3.614409 2.343058 2.637374 3.661218 28 C 7.501675 4.067615 1.342959 4.018617 4.605158 29 C 7.736389 3.611922 2.346460 4.927956 4.935726 30 C 6.827437 2.344307 3.601858 4.779091 4.378063 31 C 5.525204 1.356578 4.054270 3.667801 3.344503 32 H 8.274186 6.195288 6.191456 4.912751 3.114164 33 H 6.218877 2.663356 5.854376 4.667069 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434688 35 H 2.842293 2.356684 6.088511 3.347929 4.015139 36 H 2.443598 7.126586 10.551161 6.055252 6.847591 37 H 4.412081 8.637388 11.384266 6.628026 7.490657 38 H 6.755332 10.698785 12.728256 8.018077 9.043319 39 H 7.106305 9.653141 9.809847 5.776374 7.690889 40 H 4.913049 7.292577 7.985880 3.601518 5.789089 41 H 6.503334 4.498079 2.584498 2.244265 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895570 43 H 7.261592 2.556965 4.498578 5.743262 5.031808 44 H 3.697531 2.321897 6.404438 3.345359 2.051926 45 H 3.620826 3.891051 6.706745 2.572893 2.055825 46 H 4.226007 4.804991 5.412763 2.561886 5.209362 47 H 3.540310 4.577473 6.403788 3.900652 5.932791 48 H 4.648100 3.726060 4.680297 3.266282 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840776 6.682899 0.000000 9 N 9.796238 12.006382 7.607507 0.000000 10 C 1.318768 1.356101 6.142721 10.849796 0.000000 11 C 2.201876 1.317602 5.759319 11.722282 2.081982 12 C 2.438211 3.586494 3.289141 9.914996 3.465775 13 C 3.204461 4.416962 2.956863 9.967430 4.226270 14 C 4.645907 5.819165 2.464154 10.010029 5.716708 15 C 5.695407 6.888138 3.133946 10.287116 6.729201 16 C 4.965319 6.461599 1.301106 8.866072 6.183437 17 C 6.448945 8.093916 2.300771 7.744609 7.703674 18 C 5.726579 7.611449 1.376269 6.844334 7.031917 19 C 8.870083 11.088772 6.465766 1.159165 9.978301 20 C 6.204464 8.280975 2.455568 5.378262 7.499945 21 C 7.201208 9.237276 3.728510 4.819447 8.454467 22 C 7.945730 10.063178 4.866932 3.500989 9.153938 23 C 7.816388 10.028634 5.071025 2.586543 8.995742 24 C 6.908044 9.155784 4.228953 3.502547 8.103885 25 C 6.044961 8.246288 2.849686 4.821682 7.312605 26 C 3.639730 4.166817 4.413381 11.320057 4.272183 27 C 4.019899 4.535693 5.173061 11.537781 4.481412 28 C 4.987079 4.958799 6.515459 12.863249 5.143161 29 C 5.577294 5.074911 7.181753 13.920879 5.598543 30 C 5.306212 4.737837 6.659899 13.749193 5.426166 31 C 4.388541 4.271631 5.337402 12.510634 4.784001 32 H 2.094071 2.144406 6.871428 10.871445 1.077299 33 H 3.224688 2.146234 6.090810 12.475503 3.139757 34 H 3.477462 5.394077 1.976846 8.150307 4.720838 35 H 5.068257 5.872967 3.315119 10.915808 6.011617 36 H 7.335416 8.952026 3.340207 7.704443 8.568997 37 H 7.587805 9.486929 4.073729 5.620264 8.821263 38 H 8.809302 10.877817 5.824972 3.481228 9.984930 39 H 7.095613 9.354092 4.862767 3.484678 8.225488 40 H 5.515224 7.699722 2.492516 5.633741 6.776234 41 H 3.965561 4.901126 4.926611 10.764117 4.542937 42 H 6.489410 5.761335 8.250322 14.929345 6.365849 43 H 6.061394 5.212353 7.413742 14.637417 6.087052 44 H 3.281491 3.902380 3.765403 10.639930 4.106206 45 H 2.609661 4.194216 2.692439 8.935573 3.808064 46 H 5.622640 7.067056 2.926169 9.532409 6.707712 47 H 6.655159 7.842923 3.442567 10.482135 7.720814 48 H 5.889244 6.796281 4.133907 11.228979 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434332 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366714 2.891773 2.504521 1.499468 2.477727 17 C 7.056526 4.643613 4.773671 3.904012 4.684162 18 C 6.702765 4.262984 4.240914 3.657030 4.327076 19 C 10.731176 8.840030 8.887348 8.883174 9.192003 20 C 7.543052 5.242796 5.253156 4.913395 5.438852 21 C 8.522871 6.303632 6.508282 6.130719 6.727521 22 C 9.478062 7.376864 7.568563 7.321251 7.830973 23 C 9.563512 7.551202 7.590086 7.509487 7.869142 24 C 8.703751 6.694665 6.549634 6.559684 6.806577 25 C 7.658291 5.494570 5.295472 5.201499 5.506337 26 C 3.282514 2.527398 1.516877 2.515965 3.004961 27 C 4.006185 3.633793 2.525196 3.555856 3.570379 28 C 4.588025 4.769668 3.793192 4.696824 4.574575 29 C 4.606999 5.105485 4.333715 5.071826 5.082254 30 C 3.983284 4.384746 3.832076 4.405578 4.702848 31 C 3.269319 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122991 6.638065 7.567841 33 H 1.077285 2.825529 3.692183 4.707539 5.891277 34 H 4.685743 2.629668 1.919821 2.489254 3.020655 35 H 4.640015 2.755355 2.157844 1.089808 2.154425 36 H 7.922983 5.584533 5.823663 4.937166 5.689668 37 H 8.692499 6.476459 6.810689 6.305116 7.012920 38 H 10.300734 8.246736 8.533943 8.253628 8.808254 39 H 9.012142 7.143604 6.881361 7.027710 7.141155 40 H 7.121596 4.993587 4.564425 4.567914 4.731938 41 H 4.508368 3.890295 2.720843 3.782160 3.658523 42 H 5.430363 6.152464 5.413039 6.115312 6.038825 43 H 4.444122 5.043215 4.676256 5.093723 5.453810 44 H 2.644464 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175316 4.172207 2.769832 2.157074 1.088250 47 H 6.753514 4.687292 3.498993 2.164362 1.088462 48 H 5.815333 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598856 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708830 1.398606 22 C 5.964293 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937248 3.753167 2.447257 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835227 6.192245 5.725322 10.266960 6.739080 27 C 4.829671 7.190754 6.535541 10.546588 7.370390 28 C 6.072751 8.468967 7.879739 11.890320 8.746486 29 C 6.522133 8.910455 8.509881 12.909594 9.522337 30 C 5.827314 8.131686 7.910424 12.690183 9.049160 31 C 4.498135 6.778736 6.559770 11.432954 7.716136 32 H 7.052062 8.484815 7.715518 10.082901 8.017585 33 H 5.477830 7.192288 7.023130 11.447342 8.015557 34 H 2.482997 4.227710 3.217157 7.095504 3.813922 35 H 2.117255 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598120 2.933465 37 H 4.824354 2.720937 2.721537 4.571226 2.155255 38 H 6.851554 5.052531 4.635229 2.666326 3.396784 39 H 6.157503 5.874780 4.619336 2.667609 3.396989 40 H 3.755089 4.029921 2.675849 4.581718 2.143748 41 H 4.850897 7.107887 6.276034 9.815120 6.929834 42 H 7.579456 9.970224 9.581981 13.932389 10.590948 43 H 6.471763 8.679165 8.599750 13.561359 9.809288 44 H 3.046476 4.663597 4.600955 9.540911 5.745931 45 H 2.627862 3.925958 3.451823 7.858052 4.312712 46 H 2.745334 4.785564 4.143149 8.473836 5.016528 47 H 2.699554 4.527727 4.395859 9.378638 5.559746 48 H 3.427597 5.714343 5.376034 10.151440 6.476096 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015687 9.055823 9.006736 7.895905 6.684593 27 C 8.710178 9.624353 9.379922 8.153296 7.059970 28 C 10.087086 11.006008 10.744002 9.499079 8.426169 29 C 10.820714 11.836559 11.702807 10.517651 9.367339 30 C 10.277205 11.386849 11.413547 10.326468 9.094301 31 C 8.920629 10.049488 10.131254 9.093654 7.833711 32 H 8.931024 9.494581 9.221103 8.336492 7.697377 33 H 8.978474 10.029727 10.220488 9.389342 8.261599 34 H 5.155912 6.033417 5.851865 4.713759 3.531400 35 H 6.800917 8.063124 8.378447 7.512698 6.140754 36 H 2.911760 4.236141 5.266604 5.286231 4.291457 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292182 9.094486 8.717549 7.434474 6.438738 42 H 11.895468 12.902707 12.743290 11.538718 10.407941 43 H 10.986021 12.145948 12.257737 11.220810 9.958764 44 H 6.703901 7.875575 8.210781 7.454148 6.206315 45 H 5.301639 6.350092 6.570034 5.804397 4.638485 46 H 6.367086 7.341736 7.213435 6.059491 4.839778 47 H 6.751950 7.895618 8.041586 7.077760 5.777308 48 H 7.782849 8.869993 8.853419 7.735775 6.466149 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156852 5.156674 5.741455 6.295175 6.289717 33 H 3.372184 4.275063 4.701557 4.417256 3.537062 34 H 3.182257 3.590987 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235235 8.259377 9.530763 9.937015 9.109778 37 H 8.321558 9.153194 10.512219 11.130729 10.464738 38 H 10.034561 10.649952 12.032430 12.830731 12.332779 39 H 8.115912 8.191249 9.489098 10.602091 10.550857 40 H 5.859764 6.114903 7.462958 8.459437 8.282699 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669408 6.125090 5.452344 46 H 3.359911 3.613780 4.719054 5.486405 5.324578 47 H 3.996869 4.613470 5.525061 5.914067 5.448596 48 H 2.664277 3.040383 3.797226 4.216025 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744118 0.000000 33 H 2.917113 4.151684 0.000000 34 H 4.416983 5.363589 5.229083 0.000000 35 H 2.800942 7.010843 4.403124 3.497062 0.000000 36 H 7.760235 9.330590 8.029716 5.263601 5.198595 37 H 9.090274 9.370310 9.046115 5.701018 6.825399 38 H 10.981004 10.308138 10.831929 7.062009 8.935437 39 H 9.390409 8.351421 9.764848 4.975064 8.040530 40 H 7.078862 7.175698 7.736534 2.709655 5.586503 41 H 3.358035 5.072399 4.972027 3.152424 4.414309 42 H 3.376654 6.981740 5.190697 6.903740 5.944639 43 H 2.129093 6.970803 3.771646 6.532972 4.526659 44 H 2.967607 5.151717 2.549485 3.531442 2.453361 45 H 4.131515 4.674180 3.711521 2.388707 3.253966 46 H 4.352681 7.436741 6.379501 2.562878 3.053879 47 H 4.501122 8.583168 6.690110 3.850258 2.510663 48 H 3.199861 7.605600 5.764109 3.660774 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269022 0.000000 38 H 4.689139 2.450799 0.000000 39 H 6.300702 4.942762 4.289723 0.000000 40 H 4.764339 4.284693 4.941952 2.467357 0.000000 41 H 8.181140 8.846401 10.143867 7.368273 5.441912 42 H 10.992164 12.208882 13.901615 11.584570 9.480992 43 H 9.604307 11.088631 13.058021 11.499153 9.193462 44 H 5.524543 6.708768 8.680328 7.995815 5.790242 45 H 4.823591 5.486716 7.197612 6.331284 4.286065 46 H 5.803034 6.808357 8.363378 6.283054 3.964206 47 H 5.430670 6.943119 8.821887 7.489650 5.120699 48 H 6.718785 8.075273 9.859778 7.988868 5.621890 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375702 6.438424 6.187957 4.650315 4.327088 47 H 4.724576 6.817898 6.074934 4.769783 4.903834 48 H 3.318900 5.105519 4.706289 4.427596 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457148558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058742924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000001 -0.000023 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000003579 0.000001080 2 9 0.000002053 0.000002966 0.000001384 3 9 -0.000001235 -0.000000793 -0.000000428 4 8 -0.000000434 -0.000000756 -0.000000263 5 7 0.000002609 -0.000000794 0.000000969 6 7 0.000003018 -0.000002506 -0.000000348 7 7 0.000004620 -0.000001810 0.000000767 8 7 -0.000000947 0.000000667 -0.000000123 9 7 -0.000002957 -0.000005532 -0.000002312 10 6 0.000003966 -0.000002585 0.000000119 11 6 0.000004399 -0.000000784 0.000000231 12 6 0.000002087 0.000000618 0.000000628 13 6 0.000000176 0.000000668 0.000000407 14 6 -0.000000449 0.000002277 0.000000456 15 6 -0.000002441 0.000002301 0.000000128 16 6 -0.000000897 0.000001885 0.000000429 17 6 -0.000000475 0.000002166 0.000000557 18 6 -0.000000971 0.000000835 0.000000093 19 6 -0.000002714 -0.000004350 -0.000001931 20 6 -0.000001433 -0.000000541 -0.000000442 21 6 -0.000000986 -0.000000595 -0.000000287 22 6 -0.000001570 -0.000001780 -0.000000873 23 6 -0.000002109 -0.000003182 -0.000001352 24 6 -0.000002654 -0.000003044 -0.000001669 25 6 -0.000001947 -0.000001947 -0.000001061 26 6 0.000000412 0.000000878 0.000000312 27 6 -0.000000446 -0.000000175 -0.000000008 28 6 -0.000000199 0.000000147 -0.000000368 29 6 0.000000535 0.000001296 0.000000575 30 6 0.000001269 0.000002307 0.000001119 31 6 0.000001227 0.000002090 0.000000696 32 1 0.000004215 -0.000004193 -0.000000230 33 1 0.000004531 0.000000844 0.000001271 34 1 -0.000000813 -0.000000723 -0.000000485 35 1 0.000000044 0.000003120 0.000000925 36 1 -0.000000274 0.000002542 0.000000705 37 1 -0.000000361 0.000000379 0.000000014 38 1 -0.000001152 -0.000001877 -0.000000801 39 1 -0.000003120 -0.000004089 -0.000001928 40 1 -0.000002418 -0.000001812 -0.000001074 41 1 -0.000001123 -0.000001023 -0.000000504 42 1 0.000000588 0.000001451 0.000000538 43 1 0.000002024 0.000003230 0.000001429 44 1 0.000002632 0.000001464 0.000001078 45 1 0.000001880 -0.000000109 0.000000379 46 1 -0.000002959 0.000001323 -0.000000300 47 1 -0.000002904 0.000003444 0.000000332 48 1 -0.000002305 0.000002524 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005532 RMS 0.000001879 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 0.000000068 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= 3.09D-11 DEPred=-2.28D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00196 0.00231 0.00280 0.00350 0.00652 Eigenvalues --- 0.00876 0.01169 0.01432 0.01692 0.01800 Eigenvalues --- 0.01862 0.01887 0.01944 0.02115 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02325 0.02388 0.02515 Eigenvalues --- 0.02667 0.02734 0.03784 0.03840 0.04606 Eigenvalues --- 0.04988 0.05080 0.05419 0.05451 0.05591 Eigenvalues --- 0.05712 0.05957 0.05982 0.06525 0.06829 Eigenvalues --- 0.07762 0.07956 0.08245 0.09634 0.12905 Eigenvalues --- 0.14853 0.15569 0.15907 0.15917 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16028 Eigenvalues --- 0.16052 0.16107 0.16217 0.16671 0.17546 Eigenvalues --- 0.19166 0.19439 0.21488 0.22048 0.22302 Eigenvalues --- 0.22857 0.22909 0.23264 0.23883 0.24308 Eigenvalues --- 0.24628 0.24862 0.24990 0.24997 0.25131 Eigenvalues --- 0.25326 0.25748 0.26037 0.26300 0.27339 Eigenvalues --- 0.29594 0.30350 0.30786 0.31577 0.32620 Eigenvalues --- 0.33676 0.34301 0.34628 0.34963 0.35046 Eigenvalues --- 0.35091 0.35217 0.35352 0.35864 0.35952 Eigenvalues --- 0.35986 0.36011 0.36041 0.36076 0.36199 Eigenvalues --- 0.36476 0.36508 0.36665 0.37169 0.38631 Eigenvalues --- 0.39543 0.40839 0.41615 0.42852 0.43218 Eigenvalues --- 0.43492 0.44059 0.46140 0.46316 0.47095 Eigenvalues --- 0.47266 0.47478 0.47896 0.48289 0.48498 Eigenvalues --- 0.48945 0.49782 0.50434 0.52011 0.52737 Eigenvalues --- 0.53599 0.53963 0.55084 0.56082 0.60768 Eigenvalues --- 0.63877 0.67698 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.73041556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35863 0.64137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 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 0.000207 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.092041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099833 6.702086 2 9 0 -1.709365 11.024750 3.033185 3 9 0 2.316040 9.186772 -0.080005 4 8 0 1.179733 8.318067 4.482417 5 7 0 1.080728 11.283612 4.984205 6 7 0 2.361062 11.070226 5.349724 7 7 0 2.169867 13.016207 4.216800 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571156 4.011327 12.033614 10 6 0 2.970084 12.136228 4.868183 11 6 0 0.988197 12.440466 4.307638 12 6 0 0.046273 10.312483 5.238151 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315259 4.392888 15 6 0 -1.255333 7.085047 3.484848 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169794 7.374140 8.069785 18 6 0 -0.875850 7.028295 7.794871 19 6 0 2.817529 4.523247 11.316922 20 6 0 0.070060 6.386976 8.713327 21 6 0 -0.202992 6.285342 10.081249 22 6 0 0.691512 5.673563 10.937462 23 6 0 1.888501 5.153237 10.435203 24 6 0 2.174768 5.253234 9.071250 25 6 0 1.270558 5.864718 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638366 0.689189 29 6 0 0.412577 10.539324 0.150877 30 6 0 -0.617435 11.000300 0.958850 31 6 0 -0.707421 10.540681 2.257242 32 1 0 4.028818 12.286896 4.998392 33 1 0 0.053862 12.812394 3.921335 34 1 0 1.008404 7.866708 5.325719 35 1 0 -2.084546 8.968643 4.122044 36 1 0 -2.727066 7.230022 8.978976 37 1 0 -1.115766 6.699128 10.485755 38 1 0 0.474523 5.601352 11.993165 39 1 0 3.099682 4.850716 8.684568 40 1 0 1.485482 5.937176 7.167393 41 1 0 1.940654 8.479202 2.377242 42 1 0 0.521422 10.872240 -0.870347 43 1 0 -1.345851 11.710575 0.596883 44 1 0 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6.237490 9.477732 4.997953 5.947324 18 C 2.538716 6.272166 8.767033 4.106250 5.462213 19 C 8.172785 11.462225 12.324362 7.987083 9.424560 20 C 3.975968 7.545814 9.497682 4.781327 6.237375 21 C 4.689598 8.625912 10.863467 6.114803 7.253310 22 C 6.060854 9.842612 11.677599 6.992809 8.189347 23 C 6.749918 10.109855 11.270394 6.778950 8.243020 24 C 6.283564 9.211684 9.961835 5.607200 7.366569 25 C 4.971301 7.901900 9.003828 4.474272 6.315871 26 C 5.201637 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827429 2.344307 3.601858 4.779091 4.378071 31 C 5.525193 1.356578 4.054270 3.667802 3.344511 32 H 8.274145 6.195305 6.191487 4.912751 3.114164 33 H 6.218855 2.663354 5.854342 4.667052 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126577 10.551157 6.055243 6.847560 37 H 4.412084 8.637370 11.384241 6.627997 7.490602 38 H 6.755334 10.698778 12.728231 8.018055 9.043290 39 H 7.106303 9.653174 9.809853 5.776400 7.690970 40 H 4.913045 7.292608 7.985892 3.601558 5.789173 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261582 2.556965 4.498578 5.743262 5.031816 44 H 3.697499 2.321898 6.404438 3.345359 2.051927 45 H 3.620786 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412767 2.561887 5.209360 47 H 3.540344 4.577472 6.403787 3.900652 5.932791 48 H 4.648120 3.726063 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796263 12.006417 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849825 0.000000 11 C 2.201876 1.317602 5.759330 11.722319 2.081982 12 C 2.438211 3.586494 3.289154 9.915024 3.465775 13 C 3.204468 4.416958 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695413 6.888135 3.133931 10.287086 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448909 8.093891 2.300771 7.744609 7.703640 18 C 5.726566 7.611444 1.376269 6.844333 7.031905 19 C 8.870104 11.088804 6.465764 1.159165 9.978325 20 C 6.204462 8.280981 2.455568 5.378261 7.499944 21 C 7.201168 9.237249 3.728508 4.819447 8.454427 22 C 7.945702 10.063163 4.866930 3.500990 9.153910 23 C 7.816403 10.028659 5.071024 2.586543 8.995759 24 C 6.908101 9.155843 4.228953 3.502546 8.103944 25 C 6.045015 8.246342 2.849687 4.821681 7.312660 26 C 3.639745 4.166816 4.413382 11.320060 4.272195 27 C 4.019918 4.535687 5.173060 11.537775 4.481426 28 C 4.987102 4.958796 6.515457 12.863242 5.143180 29 C 5.577317 5.074914 7.181752 13.920877 5.598565 30 C 5.306233 4.737845 6.659900 13.749197 5.426188 31 C 4.388559 4.271637 5.337405 12.510641 4.784018 32 H 2.094071 2.144406 6.871433 10.871470 1.077299 33 H 3.224688 2.146233 6.090823 12.475544 3.139757 34 H 3.477469 5.394075 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335372 8.951995 3.340207 7.704442 8.568955 37 H 7.587729 9.486868 4.073724 5.620265 8.821186 38 H 8.809252 10.877781 5.824969 3.481229 9.984878 39 H 7.095706 9.354183 4.862768 3.484676 8.225586 40 H 5.515321 7.699809 2.492518 5.633741 6.776330 41 H 3.965577 4.901115 4.926608 10.764105 4.542945 42 H 6.489434 5.761339 8.250321 14.929340 6.365873 43 H 6.061415 5.212365 7.413744 14.637425 6.087075 44 H 3.281489 3.902382 3.765419 10.639962 4.106206 45 H 2.609656 4.194217 2.692454 8.935606 3.808060 46 H 5.622645 7.067051 2.926147 9.532369 6.707714 47 H 6.655163 7.842921 3.442551 10.482100 7.720817 48 H 5.889252 6.796279 4.133893 11.228946 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643593 4.773662 3.904012 4.684171 18 C 6.702765 4.262983 4.240911 3.657029 4.327069 19 C 10.731210 8.840055 8.887353 8.883169 9.191975 20 C 7.543064 5.242807 5.253157 4.913392 5.438838 21 C 8.522855 6.303618 6.508270 6.130715 6.727515 22 C 9.478057 7.376860 7.568555 7.321246 7.830961 23 C 9.563540 7.551223 7.590090 7.509483 7.869117 24 C 8.703807 6.694711 6.549652 6.559681 6.806543 25 C 7.658343 5.494615 5.295491 5.201496 5.506304 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769670 3.793192 4.696824 4.574575 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692171 4.707533 5.891266 34 H 4.685740 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584509 5.823652 4.937167 5.689680 37 H 8.692453 6.476420 6.810664 6.305110 7.012924 38 H 10.300712 8.246719 8.533928 8.253623 8.808247 39 H 9.012224 7.143668 6.881389 7.027708 7.141112 40 H 7.121676 4.993657 4.564461 4.567912 4.731893 41 H 4.508349 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038825 43 H 4.444122 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778730 6.559769 11.432961 7.716138 32 H 7.052055 8.484776 7.715501 10.082921 8.017579 33 H 5.477830 7.192279 7.023137 11.447380 8.015575 34 H 2.482994 4.227701 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635228 2.666326 3.396783 39 H 6.157503 5.874777 4.619336 2.667608 3.396989 40 H 3.755089 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815109 6.929826 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679160 8.599750 13.561366 9.809290 44 H 3.046476 4.663581 4.600959 9.540941 5.745946 45 H 2.627855 3.925931 3.451820 7.858083 4.312725 46 H 2.745332 4.785569 4.143138 8.473798 5.016505 47 H 2.699556 4.527744 4.395855 9.378606 5.559731 48 H 3.427598 5.714351 5.376028 10.151410 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055813 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005993 10.743995 9.499083 8.426174 29 C 10.820701 11.836548 11.702805 10.517658 9.367348 30 C 10.277196 11.386842 11.413550 10.326481 9.094314 31 C 8.920620 10.049482 10.131259 9.093670 7.833727 32 H 8.930975 9.494543 9.221115 8.336552 7.697431 33 H 8.978470 10.029733 10.220521 9.389397 8.261649 34 H 5.155895 6.033404 5.851864 4.713773 3.531417 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292162 9.094467 8.717539 7.434476 6.438743 42 H 11.895455 12.902695 12.743286 11.538724 10.407948 43 H 10.986013 12.145944 12.257743 11.220825 9.958778 44 H 6.703895 7.875578 8.210808 7.454193 6.206360 45 H 5.301623 6.350089 6.570061 5.804451 4.638539 46 H 6.367072 7.341715 7.213401 6.059445 4.839735 47 H 6.751951 7.895611 8.041558 7.077715 5.777265 48 H 7.782841 8.869980 8.853393 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741484 6.295206 6.289746 33 H 3.372161 4.275034 4.701524 4.417226 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321534 9.153169 10.512195 11.130707 10.464718 38 H 10.034545 10.649931 12.032409 12.830713 12.332766 39 H 8.115935 8.191264 9.489110 10.602107 10.550879 40 H 5.859792 6.114925 7.462976 8.459456 8.282722 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363592 5.229078 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330541 8.029705 5.263591 5.198598 37 H 9.090253 9.370221 9.046085 5.700991 6.825397 38 H 10.980992 10.308073 10.831922 7.061990 8.935437 39 H 9.390435 8.351525 9.764923 4.975089 8.040533 40 H 7.078889 7.175798 7.736605 2.709697 5.586505 41 H 3.358034 5.072415 4.971998 3.152421 4.414308 42 H 3.376654 6.981775 5.190667 6.903739 5.944637 43 H 2.129093 6.970832 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531447 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352683 7.436746 6.379489 2.562866 3.053879 47 H 4.501120 8.583172 6.690102 3.850250 2.510663 48 H 3.199862 7.605610 5.764095 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846374 10.143842 7.368284 5.441931 42 H 10.992160 12.208861 13.901597 11.584583 9.481009 43 H 9.604301 11.088612 13.058010 11.499177 9.193486 44 H 5.524524 6.708738 8.680319 7.995876 5.790305 45 H 4.823560 5.486669 7.197594 6.331359 4.286148 46 H 5.803041 6.808354 8.363363 6.282998 3.964146 47 H 5.430692 6.943137 8.821888 7.489591 5.120636 48 H 6.718797 8.075275 9.859769 7.988825 5.621848 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318897 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457943381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059537690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000008 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3142 2652. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000063 0.000003416 0.000001015 2 9 0.000002061 0.000003012 0.000001366 3 9 -0.000001156 -0.000000816 -0.000000481 4 8 -0.000000572 -0.000000708 -0.000000333 5 7 0.000003113 -0.000000782 0.000000555 6 7 0.000002879 -0.000002306 -0.000000092 7 7 0.000004819 -0.000001783 0.000000585 8 7 -0.000001013 0.000000695 -0.000000083 9 7 -0.000003004 -0.000005465 -0.000002321 10 6 0.000003948 -0.000002915 0.000000068 11 6 0.000004142 -0.000000448 0.000000792 12 6 0.000002055 0.000000434 0.000000568 13 6 0.000000275 0.000000552 0.000000256 14 6 -0.000000621 0.000002146 0.000000486 15 6 -0.000002359 0.000002377 0.000000174 16 6 -0.000000585 0.000001915 0.000000451 17 6 -0.000000533 0.000002228 0.000000566 18 6 -0.000000918 0.000000797 -0.000000048 19 6 -0.000002606 -0.000004455 -0.000001883 20 6 -0.000001353 -0.000000580 -0.000000413 21 6 -0.000001046 -0.000000596 -0.000000403 22 6 -0.000001443 -0.000001870 -0.000000881 23 6 -0.000002181 -0.000003130 -0.000001431 24 6 -0.000002541 -0.000003086 -0.000001480 25 6 -0.000002119 -0.000001810 -0.000001055 26 6 0.000000424 0.000000843 0.000000343 27 6 -0.000000409 -0.000000113 -0.000000152 28 6 -0.000000290 0.000000095 -0.000000036 29 6 0.000000522 0.000001318 0.000000508 30 6 0.000001324 0.000002317 0.000000951 31 6 0.000001184 0.000002096 0.000000902 32 1 0.000004197 -0.000004159 -0.000000268 33 1 0.000004410 0.000000753 0.000001221 34 1 -0.000000813 -0.000000741 -0.000000411 35 1 0.000000063 0.000003158 0.000000939 36 1 -0.000000286 0.000002605 0.000000701 37 1 -0.000000391 0.000000344 0.000000005 38 1 -0.000001157 -0.000001902 -0.000000806 39 1 -0.000003148 -0.000004051 -0.000001915 40 1 -0.000002417 -0.000001776 -0.000001081 41 1 -0.000001117 -0.000001038 -0.000000557 42 1 0.000000560 0.000001464 0.000000550 43 1 0.000002033 0.000003236 0.000001425 44 1 0.000002538 0.000001521 0.000001032 45 1 0.000001876 -0.000000061 0.000000435 46 1 -0.000002982 0.000001305 -0.000000296 47 1 -0.000002953 0.000003393 0.000000321 48 1 -0.000002349 0.000002569 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 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= -6.50D-11 DEPred=-4.09D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 Eigenvalues --- 0.00146 0.00210 0.00297 0.00348 0.00654 Eigenvalues --- 0.00883 0.01169 0.01431 0.01694 0.01802 Eigenvalues --- 0.01866 0.01894 0.01943 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02391 0.02528 Eigenvalues --- 0.02677 0.02756 0.03781 0.03837 0.04610 Eigenvalues --- 0.05010 0.05097 0.05452 0.05455 0.05589 Eigenvalues --- 0.05713 0.05957 0.06102 0.06520 0.06919 Eigenvalues --- 0.07823 0.08123 0.08253 0.09651 0.12921 Eigenvalues --- 0.14979 0.15591 0.15913 0.15925 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16030 Eigenvalues --- 0.16062 0.16110 0.16224 0.16681 0.17527 Eigenvalues --- 0.19186 0.19422 0.21554 0.22049 0.22294 Eigenvalues --- 0.22875 0.22935 0.23340 0.23906 0.24319 Eigenvalues --- 0.24639 0.24871 0.24988 0.25001 0.25143 Eigenvalues --- 0.25376 0.25764 0.26059 0.26406 0.27299 Eigenvalues --- 0.29593 0.30445 0.30804 0.31713 0.32642 Eigenvalues --- 0.33677 0.34266 0.34676 0.34966 0.35048 Eigenvalues --- 0.35100 0.35228 0.35356 0.35867 0.35952 Eigenvalues --- 0.35991 0.36014 0.36045 0.36083 0.36206 Eigenvalues --- 0.36479 0.36509 0.36680 0.37166 0.38636 Eigenvalues --- 0.39556 0.40958 0.41689 0.42889 0.43323 Eigenvalues --- 0.43510 0.44180 0.46146 0.46303 0.47109 Eigenvalues --- 0.47286 0.47480 0.47932 0.48287 0.48598 Eigenvalues --- 0.48992 0.49829 0.50531 0.51975 0.52803 Eigenvalues --- 0.53625 0.53981 0.55173 0.56129 0.60767 Eigenvalues --- 0.64027 0.67675 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.22374710D-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: 0.78734 0.21266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 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-3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.850512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099825 6.702083 2 9 0 -1.709362 11.024754 3.033189 3 9 0 2.316035 9.186771 -0.080008 4 8 0 1.179731 8.318061 4.482414 5 7 0 1.080733 11.283608 4.984205 6 7 0 2.361068 11.070217 5.349716 7 7 0 2.169872 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571159 4.011340 12.033619 10 6 0 2.970090 12.136220 4.868177 11 6 0 0.988201 12.440464 4.307643 12 6 0 0.046277 10.312479 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255338 7.085049 3.484846 16 6 0 -1.424483 7.891936 5.821393 17 6 0 -2.169798 7.374132 8.069782 18 6 0 -0.875852 7.028292 7.794870 19 6 0 2.817532 4.523258 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202998 6.285334 10.081247 22 6 0 0.691507 5.673559 10.937462 23 6 0 1.888502 5.153244 10.435205 24 6 0 2.174774 5.253248 9.071255 25 6 0 1.270563 5.864730 8.223001 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180636 1.990395 28 6 0 1.312074 9.638366 0.689187 29 6 0 0.412576 10.539327 0.150878 30 6 0 -0.617434 11.000305 0.958853 31 6 0 -0.707420 10.540684 2.257244 32 1 0 4.028825 12.286886 4.998381 33 1 0 0.053865 12.812396 3.921346 34 1 0 1.008403 7.866703 5.325717 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727071 7.230011 8.978972 37 1 0 -1.115777 6.699111 10.485751 38 1 0 0.474514 5.601341 11.993164 39 1 0 3.099693 4.850740 8.684575 40 1 0 1.485492 5.937193 7.167397 41 1 0 1.940650 8.479198 2.377238 42 1 0 0.521421 10.872245 -0.870345 43 1 0 -1.345848 11.710582 0.596888 44 1 0 -0.908378 10.830182 5.203852 45 1 0 0.195550 9.918129 6.240521 46 1 0 -0.401537 6.452382 3.719461 47 1 0 -2.168107 6.509002 3.625462 48 1 0 -1.191328 7.382898 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380027 3.414395 5.618625 3.009329 0.000000 6 N 6.192361 4.683670 5.747287 3.118033 1.348478 7 N 7.487647 4.518326 5.757473 4.808687 2.185639 8 N 2.551289 5.224847 7.397067 2.801741 4.519859 9 N 9.329232 12.572971 13.232550 9.015957 10.429877 10 C 7.357288 5.147797 5.797549 4.234682 2.076074 11 C 6.301049 3.302319 5.621490 4.130549 1.343359 12 C 3.965795 2.907139 5.890827 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823410 15 C 3.753637 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477733 4.997955 5.947330 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462221 12.324365 7.987083 9.424551 20 C 3.975968 7.545812 9.497684 4.781327 6.237373 21 C 4.689597 8.625912 10.863470 6.114807 7.253313 22 C 6.060854 9.842611 11.677603 6.992811 8.189348 23 C 6.749918 10.109851 11.270397 6.778949 8.243013 24 C 6.283564 9.211679 9.961836 5.607197 7.366556 25 C 4.971302 7.901895 9.003828 4.474268 6.315859 26 C 5.201639 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935730 30 C 6.827431 2.344307 3.601858 4.779091 4.378068 31 C 5.525195 1.356578 4.054270 3.667802 3.344509 32 H 8.274154 6.195301 6.191478 4.912751 3.114164 33 H 6.218859 2.663355 5.854350 4.667057 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126579 10.551159 6.055245 6.847567 37 H 4.412083 8.637372 11.384246 6.628002 7.490612 38 H 6.755333 10.698778 12.728236 8.018059 9.043294 39 H 7.106303 9.653166 9.809852 5.776394 7.690951 40 H 4.913046 7.292601 7.985890 3.601549 5.789154 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895575 43 H 7.261584 2.556965 4.498578 5.743262 5.031814 44 H 3.697505 2.321898 6.404438 3.345359 2.051926 45 H 3.620795 3.891052 6.706746 2.572892 2.055824 46 H 4.226020 4.804993 5.412767 2.561887 5.209360 47 H 3.540337 4.577472 6.403787 3.900652 5.932791 48 H 4.648116 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796255 12.006407 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849816 0.000000 11 C 2.201876 1.317602 5.759327 11.722308 2.081982 12 C 2.438211 3.586494 3.289151 9.915015 3.465775 13 C 3.204466 4.416959 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695411 6.888136 3.133934 10.287093 6.729203 16 C 4.965314 6.461596 1.301107 8.866071 6.183433 17 C 6.448918 8.093896 2.300771 7.744609 7.703648 18 C 5.726569 7.611445 1.376269 6.844333 7.031908 19 C 8.870098 11.088794 6.465765 1.159165 9.978318 20 C 6.204462 8.280979 2.455568 5.378261 7.499944 21 C 7.201176 9.237253 3.728508 4.819447 8.454434 22 C 7.945707 10.063164 4.866930 3.500990 9.153915 23 C 7.816399 10.028651 5.071024 2.586543 8.995754 24 C 6.908088 9.155830 4.228953 3.502546 8.103930 25 C 6.045003 8.246330 2.849687 4.821681 7.312648 26 C 3.639741 4.166816 4.413382 11.320058 4.272192 27 C 4.019912 4.535688 5.173060 11.537775 4.481422 28 C 4.987095 4.958796 6.515458 12.863243 5.143174 29 C 5.577310 5.074913 7.181752 13.920876 5.598558 30 C 5.306227 4.737842 6.659900 13.749195 5.426182 31 C 4.388554 4.271635 5.337404 12.510638 4.784013 32 H 2.094071 2.144406 6.871432 10.871462 1.077299 33 H 3.224688 2.146233 6.090820 12.475533 3.139757 34 H 3.477468 5.394076 1.976846 8.150306 4.720840 35 H 5.068260 5.872970 3.315120 10.915809 6.011621 36 H 7.335382 8.952001 3.340207 7.704442 8.568965 37 H 7.587745 9.486879 4.073725 5.620265 8.821202 38 H 8.809261 10.877786 5.824969 3.481229 9.984888 39 H 7.095685 9.354163 4.862768 3.484676 8.225564 40 H 5.515300 7.699791 2.492518 5.633741 6.776310 41 H 3.965571 4.901118 4.926609 10.764107 4.542943 42 H 6.489427 5.761337 8.250321 14.929341 6.365866 43 H 6.061409 5.212361 7.413743 14.637422 6.087069 44 H 3.281490 3.902381 3.765415 10.639952 4.106206 45 H 2.609657 4.194217 2.692450 8.935596 3.808061 46 H 5.622643 7.067053 2.926152 9.532378 6.707714 47 H 6.655161 7.842922 3.442554 10.482109 7.720816 48 H 5.889249 6.796279 4.133896 11.228954 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056512 4.643597 4.773664 3.904012 4.684169 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731200 8.840048 8.887351 8.883170 9.191982 20 C 7.543060 5.242803 5.253156 4.913393 5.438841 21 C 8.522857 6.303619 6.508272 6.130716 6.727516 22 C 9.478056 7.376859 7.568556 7.321247 7.830964 23 C 9.563532 7.551217 7.590089 7.509484 7.869123 24 C 8.703794 6.694700 6.549648 6.559682 6.806550 25 C 7.658331 5.494605 5.295486 5.201497 5.506312 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633793 2.525196 3.555856 3.570380 28 C 4.588013 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692174 4.707535 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922965 5.584514 5.823655 4.937167 5.689677 37 H 8.692461 6.476426 6.810669 6.305111 7.012924 38 H 10.300714 8.246721 8.533930 8.253624 8.808249 39 H 9.012205 7.143653 6.881383 7.027709 7.141121 40 H 7.121659 4.993642 4.564453 4.567913 4.731903 41 H 4.508353 3.890295 2.720842 3.782160 3.658523 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484785 7.715505 10.082915 8.017580 33 H 5.477830 7.192281 7.023135 11.447370 8.015570 34 H 2.482995 4.227703 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599750 13.561364 9.809289 44 H 3.046476 4.663584 4.600957 9.540932 5.745941 45 H 2.627857 3.925937 3.451820 7.858073 4.312721 46 H 2.745333 4.785568 4.143140 8.473807 5.016510 47 H 2.699555 4.527741 4.395857 9.378614 5.559734 48 H 3.427598 5.714350 5.376029 10.151417 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055814 9.006736 7.895915 6.684604 27 C 8.710165 9.624341 9.379917 8.153300 7.059976 28 C 10.087074 11.005996 10.743996 9.499082 8.426173 29 C 10.820704 11.836550 11.702805 10.517656 9.367346 30 C 10.277197 11.386842 11.413548 10.326478 9.094311 31 C 8.920621 10.049482 10.131257 9.093666 7.833723 32 H 8.930985 9.494550 9.221111 8.336538 7.697420 33 H 8.978469 10.029729 10.220512 9.389384 8.261637 34 H 5.155899 6.033406 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717541 7.434475 6.438742 42 H 11.895458 12.902697 12.743287 11.538722 10.407947 43 H 10.986014 12.145944 12.257741 11.220822 9.958775 44 H 6.703894 7.875575 8.210800 7.454182 6.206349 45 H 5.301624 6.350087 6.570053 5.804438 4.638526 46 H 6.367075 7.341720 7.213409 6.059455 4.839744 47 H 6.751952 7.895613 8.041565 7.077726 5.777275 48 H 7.782843 8.869983 8.853399 7.735748 6.466124 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295197 6.289738 33 H 3.372167 4.275041 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321538 9.153174 10.512199 11.130711 10.464721 38 H 10.034547 10.649935 12.032413 12.830716 12.332768 39 H 8.115930 8.191261 9.489108 10.602104 10.550875 40 H 5.859787 6.114920 7.462972 8.459452 8.282718 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403124 3.497061 0.000000 36 H 7.760230 9.330553 8.029707 5.263593 5.198598 37 H 9.090257 9.370239 9.046089 5.700997 6.825397 38 H 10.980993 10.308086 10.831920 7.061993 8.935437 39 H 9.390429 8.351501 9.764906 4.975084 8.040532 40 H 7.078883 7.175777 7.736590 2.709688 5.586505 41 H 3.358034 5.072411 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190675 6.903739 5.944638 43 H 2.129093 6.970824 3.771633 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352683 7.436745 6.379492 2.562868 3.053879 47 H 4.501121 8.583171 6.690104 3.850252 2.510663 48 H 3.199862 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300697 4.942763 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846379 10.143847 7.368282 5.441928 42 H 10.992161 12.208865 13.901600 11.584580 9.481006 43 H 9.604302 11.088615 13.058011 11.499172 9.193481 44 H 5.524527 6.708742 8.680318 7.995862 5.790291 45 H 4.823567 5.486678 7.197595 6.331341 4.286129 46 H 5.803040 6.808355 8.363366 6.283011 3.964159 47 H 5.430687 6.943134 8.821889 7.489605 5.120650 48 H 6.718795 8.075274 9.859771 7.988834 5.621857 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769784 4.903831 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458342163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059936472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000044 0.000003423 0.000001003 2 9 0.000002080 0.000002995 0.000001350 3 9 -0.000001132 -0.000000824 -0.000000494 4 8 -0.000000558 -0.000000730 -0.000000338 5 7 0.000003003 -0.000000739 0.000000501 6 7 0.000002902 -0.000002321 -0.000000001 7 7 0.000004768 -0.000001808 0.000000553 8 7 -0.000001004 0.000000644 -0.000000075 9 7 -0.000002948 -0.000005525 -0.000002270 10 6 0.000003986 -0.000002867 0.000000054 11 6 0.000004156 -0.000000479 0.000000783 12 6 0.000002024 0.000000426 0.000000574 13 6 0.000000256 0.000000630 0.000000259 14 6 -0.000000597 0.000002133 0.000000481 15 6 -0.000002352 0.000002359 0.000000159 16 6 -0.000000651 0.000001971 0.000000430 17 6 -0.000000458 0.000002243 0.000000544 18 6 -0.000000949 0.000000782 0.000000038 19 6 -0.000002784 -0.000004315 -0.000002054 20 6 -0.000001363 -0.000000558 -0.000000468 21 6 -0.000001007 -0.000000596 -0.000000365 22 6 -0.000001345 -0.000001895 -0.000000897 23 6 -0.000002159 -0.000003156 -0.000001371 24 6 -0.000002574 -0.000003107 -0.000001412 25 6 -0.000002093 -0.000001849 -0.000001028 26 6 0.000000380 0.000000872 0.000000333 27 6 -0.000000437 -0.000000101 -0.000000106 28 6 -0.000000312 0.000000129 -0.000000074 29 6 0.000000507 0.000001319 0.000000519 30 6 0.000001318 0.000002294 0.000001004 31 6 0.000001238 0.000002063 0.000000878 32 1 0.000004204 -0.000004162 -0.000000256 33 1 0.000004459 0.000000738 0.000001231 34 1 -0.000000807 -0.000000744 -0.000000409 35 1 0.000000066 0.000003145 0.000000948 36 1 -0.000000290 0.000002603 0.000000708 37 1 -0.000000395 0.000000366 0.000000008 38 1 -0.000001155 -0.000001877 -0.000000842 39 1 -0.000003179 -0.000004061 -0.000001925 40 1 -0.000002425 -0.000001793 -0.000001091 41 1 -0.000001101 -0.000001045 -0.000000553 42 1 0.000000561 0.000001459 0.000000553 43 1 0.000002032 0.000003230 0.000001417 44 1 0.000002593 0.000001507 0.000001045 45 1 0.000001878 -0.000000049 0.000000414 46 1 -0.000002990 0.000001311 -0.000000299 47 1 -0.000002955 0.000003394 0.000000322 48 1 -0.000002347 0.000002564 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000027 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= 3.46D-11 DEPred=-2.85D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 Eigenvalues --- 0.00198 0.00227 0.00283 0.00349 0.00652 Eigenvalues --- 0.00893 0.01169 0.01422 0.01693 0.01797 Eigenvalues --- 0.01846 0.01882 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02325 0.02388 0.02517 Eigenvalues --- 0.02666 0.02737 0.03783 0.03844 0.04607 Eigenvalues --- 0.04984 0.05080 0.05430 0.05446 0.05590 Eigenvalues --- 0.05713 0.05957 0.05989 0.06517 0.06848 Eigenvalues --- 0.07817 0.08009 0.08243 0.09642 0.12909 Eigenvalues --- 0.14813 0.15588 0.15911 0.15930 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16030 Eigenvalues --- 0.16062 0.16110 0.16218 0.16694 0.17500 Eigenvalues --- 0.19128 0.19421 0.21473 0.22047 0.22309 Eigenvalues --- 0.22886 0.22920 0.23302 0.23891 0.24315 Eigenvalues --- 0.24636 0.24864 0.24984 0.25000 0.25129 Eigenvalues --- 0.25350 0.25757 0.26027 0.26315 0.27328 Eigenvalues --- 0.29601 0.30408 0.30805 0.31591 0.32652 Eigenvalues --- 0.33729 0.34546 0.34677 0.34972 0.35049 Eigenvalues --- 0.35106 0.35229 0.35362 0.35867 0.35952 Eigenvalues --- 0.35986 0.36010 0.36041 0.36082 0.36206 Eigenvalues --- 0.36477 0.36508 0.36733 0.37216 0.38616 Eigenvalues --- 0.39470 0.40921 0.41640 0.42866 0.43255 Eigenvalues --- 0.43535 0.44107 0.46143 0.46291 0.47119 Eigenvalues --- 0.47281 0.47467 0.47859 0.48287 0.48513 Eigenvalues --- 0.48957 0.49781 0.50513 0.51937 0.52854 Eigenvalues --- 0.53582 0.53960 0.55122 0.56090 0.60772 Eigenvalues --- 0.63971 0.67756 1.28933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.66485902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97949343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00001 0.00001 1.22531 D6 -0.87094 0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 -0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000034 0.000004 NO Predicted change in Energy=-1.132722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099853 6.702092 2 9 0 -1.709375 11.024738 3.033174 3 9 0 2.316056 9.186780 -0.079995 4 8 0 1.179737 8.318079 4.482425 5 7 0 1.080713 11.283622 4.984208 6 7 0 2.361045 11.070246 5.349743 7 7 0 2.169851 13.016217 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571149 4.011296 12.033600 10 6 0 2.970066 12.136248 4.868201 11 6 0 0.988183 12.440470 4.307630 12 6 0 0.046261 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235432 14 6 0 -1.255438 8.315255 4.392886 15 6 0 -1.255317 7.085040 3.484851 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169785 7.374159 8.069791 18 6 0 -0.875845 7.028300 7.794872 19 6 0 2.817524 4.523224 11.316911 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202970 6.285377 10.081254 22 6 0 0.691532 5.673591 10.937465 23 6 0 1.888499 5.153221 10.435195 24 6 0 2.174745 5.253183 9.071236 25 6 0 1.270538 5.864675 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180644 1.990403 28 6 0 1.312087 9.638369 0.689194 29 6 0 0.412582 10.539319 0.150876 30 6 0 -0.617436 11.000291 0.958844 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028798 12.286924 4.998421 33 1 0 0.053851 12.812390 3.921314 34 1 0 1.008406 7.866716 5.325725 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727054 7.230047 8.978985 37 1 0 -1.115724 6.699199 10.485766 38 1 0 0.474559 5.601407 11.993173 39 1 0 3.099642 4.850632 8.684547 40 1 0 1.485446 5.937106 7.167376 41 1 0 1.940665 8.479214 2.377253 42 1 0 0.521429 10.872234 -0.870348 43 1 0 -1.345855 11.710559 0.596872 44 1 0 -0.908397 10.830186 5.203841 45 1 0 0.195528 9.918143 6.240521 46 1 0 -0.401513 6.452381 3.719475 47 1 0 -2.168083 6.508987 3.625463 48 1 0 -1.191301 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379997 3.414402 5.618627 3.009326 0.000000 6 N 6.192327 4.683681 5.747306 3.118037 1.348478 7 N 7.487618 4.518336 5.757467 4.808678 2.185640 8 N 2.551289 5.224852 7.397064 2.801742 4.519868 9 N 9.329231 12.572985 13.232539 9.015957 10.429905 10 C 7.357255 5.147809 5.797563 4.234680 2.076074 11 C 6.301024 3.302325 5.621476 4.130539 1.343359 12 C 3.965768 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753654 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997947 5.947307 18 C 2.538715 6.272165 8.767030 4.106246 5.462209 19 C 8.172784 11.462234 12.324354 7.987082 9.424576 20 C 3.975968 7.545817 9.497677 4.781324 6.237378 21 C 4.689598 8.625905 10.863453 6.114789 7.253288 22 C 6.060855 9.842608 11.677585 6.992796 8.189334 23 C 6.749917 10.109862 11.270387 6.778948 8.243033 24 C 6.283562 9.211701 9.961837 5.607211 7.366608 25 C 4.971299 7.901916 9.003832 4.474286 6.315909 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935736 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274120 6.195315 6.191501 4.912752 3.114164 33 H 6.218840 2.663354 5.854322 4.667043 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356680 6.088510 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055236 6.847540 37 H 4.412085 8.637351 11.384221 6.627973 7.490556 38 H 6.755335 10.698769 12.728213 8.018037 9.043262 39 H 7.106301 9.653198 9.809861 5.776422 7.691030 40 H 4.913041 7.292634 7.985905 3.601590 5.789237 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895580 43 H 7.261577 2.556965 4.498578 5.743262 5.031822 44 H 3.697479 2.321898 6.404436 3.345359 2.051927 45 H 3.620760 3.891052 6.706747 2.572892 2.055823 46 H 4.226034 4.804993 5.412771 2.561888 5.209360 47 H 3.540365 4.577469 6.403788 3.900653 5.932791 48 H 4.648132 3.726063 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796279 12.006439 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849843 0.000000 11 C 2.201876 1.317602 5.759336 11.722341 2.081982 12 C 2.438211 3.586493 3.289162 9.915040 3.465775 13 C 3.204471 4.416956 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010020 5.716712 15 C 5.695416 6.888134 3.133922 10.287069 6.729206 16 C 4.965308 6.461592 1.301107 8.866069 6.183427 17 C 6.448886 8.093874 2.300771 7.744608 7.703618 18 C 5.726556 7.611440 1.376269 6.844332 7.031897 19 C 8.870117 11.088822 6.465763 1.159165 9.978340 20 C 6.204459 8.280984 2.455568 5.378260 7.499943 21 C 7.201135 9.237224 3.728506 4.819447 8.454394 22 C 7.945678 10.063146 4.866928 3.500989 9.153885 23 C 7.816413 10.028673 5.071023 2.586543 8.995770 24 C 6.908144 9.155887 4.228954 3.502546 8.103988 25 C 6.045056 8.246383 2.849689 4.821680 7.312701 26 C 3.639754 4.166815 4.413383 11.320061 4.272202 27 C 4.019928 4.535683 5.173059 11.537771 4.481432 28 C 4.987114 4.958793 6.515456 12.863237 5.143189 29 C 5.577330 5.074916 7.181751 13.920875 5.598576 30 C 5.306245 4.737849 6.659901 13.749200 5.426199 31 C 4.388569 4.271641 5.337407 12.510646 4.784028 32 H 2.094071 2.144407 6.871435 10.871486 1.077299 33 H 3.224688 2.146233 6.090831 12.475569 3.139757 34 H 3.477473 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335344 8.951974 3.340207 7.704440 8.568928 37 H 7.587669 9.486815 4.073720 5.620266 8.821124 38 H 8.809211 10.877747 5.824966 3.481229 9.984835 39 H 7.095776 9.354252 4.862770 3.484675 8.225660 40 H 5.515396 7.699878 2.492521 5.633741 6.776405 41 H 3.965584 4.901108 4.926606 10.764098 4.542948 42 H 6.489447 5.761341 8.250320 14.929338 6.365885 43 H 6.061426 5.212372 7.413745 14.637429 6.087088 44 H 3.281488 3.902383 3.765429 10.639981 4.106206 45 H 2.609653 4.194217 2.692463 8.935626 3.808059 46 H 5.622648 7.067050 2.926135 9.532345 6.707716 47 H 6.655165 7.842920 3.442542 10.482080 7.720818 48 H 5.889257 6.796277 4.133885 11.228927 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896741 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643580 4.773656 3.904013 4.684177 18 C 6.702764 4.262982 4.240909 3.657028 4.327066 19 C 10.731230 8.840070 8.887356 8.883166 9.191959 20 C 7.543069 5.242812 5.253157 4.913391 5.438829 21 C 8.522837 6.303603 6.508259 6.130711 6.727513 22 C 9.478046 7.376852 7.568547 7.321242 7.830955 23 C 9.563556 7.551236 7.590093 7.509480 7.869103 24 C 8.703848 6.694743 6.549666 6.559680 6.806521 25 C 7.658381 5.494648 5.295506 5.201496 5.506284 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006160 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793193 4.696824 4.574577 29 C 4.606983 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692164 4.707530 5.891261 34 H 4.685739 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584494 5.823646 4.937168 5.689687 37 H 8.692410 6.476385 6.810642 6.305104 7.012929 38 H 10.300687 8.246701 8.533914 8.253618 8.808245 39 H 9.012285 7.143716 6.881412 7.027708 7.141084 40 H 7.121738 4.993711 4.564490 4.567913 4.731863 41 H 4.508339 3.890294 2.720842 3.782160 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043218 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135384 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710125 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829670 7.190745 6.535534 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890309 8.746478 29 C 6.522131 8.910447 8.509876 12.909589 9.522333 30 C 5.827312 8.131677 7.910421 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052050 8.484751 7.715490 10.082934 8.017574 33 H 5.477829 7.192272 7.023139 11.447403 8.015584 34 H 2.482992 4.227695 3.217147 7.095503 3.813916 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276024 9.815102 6.929822 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471760 8.679156 8.599749 13.561371 9.809291 44 H 3.046475 4.663570 4.600961 9.540959 5.745954 45 H 2.627851 3.925912 3.451817 7.858101 4.312731 46 H 2.745331 4.785573 4.143131 8.473776 5.016492 47 H 2.699557 4.527756 4.395854 9.378588 5.559723 48 H 3.427598 5.714357 5.376024 10.151393 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710149 9.624326 9.379913 8.153308 7.059985 28 C 10.087059 11.005981 10.743991 9.499088 8.426181 29 C 10.820690 11.836538 11.702803 10.517665 9.367355 30 C 10.277186 11.386835 11.413551 10.326492 9.094325 31 C 8.920610 10.049475 10.131262 9.093683 7.833739 32 H 8.930936 9.494512 9.221123 8.336597 7.697473 33 H 8.978459 10.029729 10.220540 9.389436 8.261686 34 H 5.155882 6.033393 5.851863 4.713784 3.531430 35 H 6.800916 8.063123 8.378449 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292148 9.094453 8.717533 7.434479 6.438748 42 H 11.895445 12.902685 12.743284 11.538730 10.407955 43 H 10.986005 12.145938 12.257746 11.220838 9.958790 44 H 6.703885 7.875576 8.210823 7.454226 6.206391 45 H 5.301605 6.350080 6.570077 5.804490 4.638579 46 H 6.367067 7.341705 7.213380 6.059416 4.839707 47 H 6.751956 7.895610 8.041542 7.077686 5.777237 48 H 7.782838 8.869972 8.853378 7.735719 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156877 5.156705 5.741498 6.295222 6.289761 33 H 3.372149 4.275017 4.701506 4.417209 3.537026 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321514 9.153148 10.512175 11.130688 10.464699 38 H 10.034530 10.649914 12.032392 12.830698 12.332753 39 H 8.115954 8.191279 9.489123 10.602122 10.550898 40 H 5.859816 6.114944 7.462992 8.459473 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230874 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800939 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330510 8.029696 5.263584 5.198600 37 H 9.090234 9.370152 9.046052 5.700969 6.825393 38 H 10.980980 10.308021 10.831906 7.061974 8.935435 39 H 9.390455 8.351604 9.764979 4.975109 8.040536 40 H 7.078912 7.175876 7.736660 2.709731 5.586509 41 H 3.358034 5.072422 4.971981 3.152419 4.414308 42 H 3.376654 6.981793 5.190651 6.903739 5.944637 43 H 2.129093 6.970848 3.771621 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531451 2.453365 45 H 4.131517 4.674173 3.711531 2.388719 3.253963 46 H 4.352685 7.436749 6.379483 2.562860 3.053879 47 H 4.501119 8.583175 6.690097 3.850246 2.510662 48 H 3.199863 7.605615 5.764088 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846353 10.143823 7.368296 5.441949 42 H 10.992158 12.208842 13.901582 11.584597 9.481024 43 H 9.604297 11.088595 13.057999 11.499197 9.193506 44 H 5.524511 6.708709 8.680307 7.995921 5.790353 45 H 4.823539 5.486628 7.197574 6.331414 4.286211 46 H 5.803046 6.808356 8.363356 6.282963 3.964106 47 H 5.430706 6.943155 8.821895 7.489552 5.120592 48 H 6.718805 8.075277 9.859765 7.988797 5.621821 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187962 4.650317 4.327082 47 H 4.724578 6.817897 6.074930 4.769784 4.903828 48 H 3.318896 5.105520 4.706292 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458762093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060356370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000001 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2793 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000095 0.000003377 0.000000969 2 9 0.000002076 0.000003038 0.000001360 3 9 -0.000001083 -0.000000842 -0.000000534 4 8 -0.000000596 -0.000000707 -0.000000366 5 7 0.000003144 -0.000000752 0.000000332 6 7 0.000002891 -0.000002273 0.000000078 7 7 0.000004826 -0.000001800 0.000000528 8 7 -0.000001107 0.000000674 0.000000017 9 7 -0.000003005 -0.000005459 -0.000002317 10 6 0.000003986 -0.000002970 0.000000022 11 6 0.000004081 -0.000000362 0.000000966 12 6 0.000001947 0.000000295 0.000000542 13 6 0.000000321 0.000000645 0.000000206 14 6 -0.000000618 0.000002112 0.000000505 15 6 -0.000002326 0.000002395 0.000000181 16 6 -0.000000496 0.000001904 0.000000442 17 6 -0.000000415 0.000002197 0.000000551 18 6 -0.000000910 0.000000771 -0.000000003 19 6 -0.000002553 -0.000004504 -0.000001841 20 6 -0.000001351 -0.000000548 -0.000000507 21 6 -0.000001018 -0.000000623 -0.000000447 22 6 -0.000001439 -0.000001865 -0.000000892 23 6 -0.000002240 -0.000003090 -0.000001453 24 6 -0.000002539 -0.000003082 -0.000001484 25 6 -0.000002197 -0.000001764 -0.000001015 26 6 0.000000351 0.000000887 0.000000370 27 6 -0.000000396 -0.000000102 -0.000000165 28 6 -0.000000422 0.000000150 0.000000061 29 6 0.000000547 0.000001317 0.000000474 30 6 0.000001365 0.000002280 0.000000949 31 6 0.000001242 0.000002042 0.000000933 32 1 0.000004199 -0.000004142 -0.000000281 33 1 0.000004422 0.000000710 0.000001236 34 1 -0.000000810 -0.000000751 -0.000000384 35 1 0.000000049 0.000003175 0.000000949 36 1 -0.000000305 0.000002651 0.000000705 37 1 -0.000000409 0.000000329 0.000000020 38 1 -0.000001157 -0.000001900 -0.000000820 39 1 -0.000003149 -0.000004048 -0.000001919 40 1 -0.000002403 -0.000001778 -0.000001072 41 1 -0.000001104 -0.000001047 -0.000000577 42 1 0.000000547 0.000001461 0.000000574 43 1 0.000002028 0.000003239 0.000001419 44 1 0.000002563 0.000001528 0.000001014 45 1 0.000001901 -0.000000026 0.000000418 46 1 -0.000003001 0.000001315 -0.000000293 47 1 -0.000002976 0.000003364 0.000000318 48 1 -0.000002368 0.000002578 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -5.46D-12 DEPred=-1.13D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 Eigenvalues --- 0.00166 0.00211 0.00296 0.00348 0.00657 Eigenvalues --- 0.00896 0.01169 0.01425 0.01693 0.01801 Eigenvalues --- 0.01851 0.01888 0.01942 0.02116 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02390 0.02527 Eigenvalues --- 0.02675 0.02754 0.03782 0.03849 0.04612 Eigenvalues --- 0.05017 0.05099 0.05433 0.05454 0.05588 Eigenvalues --- 0.05712 0.05935 0.06036 0.06518 0.06923 Eigenvalues --- 0.07826 0.08078 0.08239 0.09642 0.12924 Eigenvalues --- 0.14930 0.15583 0.15912 0.15931 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16031 Eigenvalues --- 0.16060 0.16107 0.16217 0.16695 0.17485 Eigenvalues --- 0.19110 0.19411 0.21553 0.22047 0.22287 Eigenvalues --- 0.22883 0.22930 0.23372 0.23877 0.24316 Eigenvalues --- 0.24623 0.24860 0.24987 0.25000 0.25138 Eigenvalues --- 0.25386 0.25756 0.26043 0.26376 0.27319 Eigenvalues --- 0.29593 0.30440 0.30810 0.31671 0.32676 Eigenvalues --- 0.33722 0.34581 0.34828 0.34985 0.35050 Eigenvalues --- 0.35106 0.35228 0.35387 0.35867 0.35952 Eigenvalues --- 0.35989 0.36012 0.36038 0.36083 0.36212 Eigenvalues --- 0.36475 0.36510 0.36768 0.37250 0.38729 Eigenvalues --- 0.39393 0.40983 0.41669 0.42885 0.43311 Eigenvalues --- 0.43532 0.44144 0.46142 0.46245 0.47117 Eigenvalues --- 0.47285 0.47461 0.47893 0.48292 0.48516 Eigenvalues --- 0.48944 0.49807 0.50519 0.51982 0.52928 Eigenvalues --- 0.53566 0.53946 0.55163 0.56065 0.60803 Eigenvalues --- 0.64039 0.68050 1.28968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.12730366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65832538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.967638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901373 8.099808 6.702076 2 9 0 -1.709356 11.024761 3.033197 3 9 0 2.316027 9.186769 -0.080015 4 8 0 1.179728 8.318050 4.482407 5 7 0 1.080742 11.283599 4.984203 6 7 0 2.361080 11.070200 5.349701 7 7 0 2.169880 13.016197 4.216804 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571164 4.011365 12.033630 10 6 0 2.970102 12.136204 4.868163 11 6 0 0.988207 12.440462 4.307654 12 6 0 0.046285 10.312472 5.238152 13 6 0 0.063993 9.133615 4.235428 14 6 0 -1.255446 8.315260 4.392887 15 6 0 -1.255350 7.085052 3.484842 16 6 0 -1.424484 7.891933 5.821392 17 6 0 -2.169804 7.374118 8.069776 18 6 0 -0.875855 7.028287 7.794869 19 6 0 2.817535 4.523276 11.316935 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203011 6.285316 10.081244 22 6 0 0.691496 5.673547 10.937462 23 6 0 1.888504 5.153256 10.435211 24 6 0 2.174787 5.253279 9.071265 25 6 0 1.270575 5.864754 8.223008 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219074 9.180633 1.990391 28 6 0 1.312069 9.638367 0.689185 29 6 0 0.412573 10.539333 0.150880 30 6 0 -0.617433 11.000313 0.958859 31 6 0 -0.707417 10.540689 2.257248 32 1 0 4.028839 12.286865 4.998357 33 1 0 0.053869 12.812401 3.921370 34 1 0 1.008402 7.866696 5.325712 35 1 0 -2.084547 8.968651 4.122050 36 1 0 -2.727080 7.229992 8.978964 37 1 0 -1.115801 6.699074 10.485744 38 1 0 0.474494 5.601315 11.993160 39 1 0 3.099716 4.850789 8.684589 40 1 0 1.485512 5.937231 7.167407 41 1 0 1.940643 8.479190 2.377230 42 1 0 0.521417 10.872254 -0.870342 43 1 0 -1.345844 11.710595 0.596897 44 1 0 -0.908369 10.830179 5.203857 45 1 0 0.195560 9.918120 6.240521 46 1 0 -0.401550 6.452381 3.719452 47 1 0 -2.168121 6.509009 3.625459 48 1 0 -1.191342 7.382905 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841170 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650801 4.215839 4.781374 0.000000 5 N 5.380043 3.414391 5.618623 3.009332 0.000000 6 N 6.192380 4.683663 5.747274 3.118032 1.348478 7 N 7.487662 4.518320 5.757476 4.808693 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519854 9 N 9.329233 12.572964 13.232558 9.015957 10.429862 10 C 7.357306 5.147789 5.797538 4.234684 2.076074 11 C 6.301062 3.302317 5.621500 4.130557 1.343359 12 C 3.965810 2.907138 5.890826 2.415277 1.441416 13 C 3.993308 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065320 5.789801 2.436821 3.823411 15 C 3.753627 3.991417 5.466273 2.906032 5.033210 16 C 1.732056 4.203545 7.105957 2.959118 4.298888 17 C 1.712432 6.237494 9.477736 4.997959 5.947340 18 C 2.538716 6.272164 8.767037 4.106253 5.462215 19 C 8.172785 11.462214 12.324372 7.987083 9.424537 20 C 3.975968 7.545809 9.497688 4.781329 6.237368 21 C 4.689597 8.625913 10.863479 6.114815 7.253322 22 C 6.060853 9.842610 11.677612 6.992818 8.189352 23 C 6.749918 10.109845 11.270403 6.778950 8.243001 24 C 6.283565 9.211668 9.961838 5.607190 7.366530 25 C 4.971302 7.901885 9.003829 4.474261 6.315835 26 C 5.201642 2.364701 3.614795 2.347822 2.873778 27 C 6.351870 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736388 3.611922 2.346460 4.927956 4.935727 30 C 6.827434 2.344307 3.601858 4.779091 4.378064 31 C 5.525200 1.356578 4.054270 3.667801 3.344505 32 H 8.274174 6.195291 6.191460 4.912752 3.114164 33 H 6.218868 2.663357 5.854370 4.667066 2.126339 34 H 4.151513 4.755545 5.716149 0.971719 3.434689 35 H 2.842293 2.356683 6.088511 3.347929 4.015139 36 H 2.443599 7.126582 10.551161 6.055249 6.847580 37 H 4.412082 8.637380 11.384258 6.628016 7.490635 38 H 6.755333 10.698780 12.728247 8.018069 9.043305 39 H 7.106304 9.653151 9.809851 5.776382 7.690914 40 H 4.913047 7.292587 7.985886 3.601532 5.789116 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760335 4.498581 2.585749 5.967349 5.895571 43 H 7.261588 2.556965 4.498578 5.743262 5.031809 44 H 3.697520 2.321897 6.404438 3.345359 2.051926 45 H 3.620814 3.891051 6.706744 2.572893 2.055824 46 H 4.226012 4.804993 5.412767 2.561886 5.209362 47 H 3.540321 4.577473 6.403789 3.900652 5.932791 48 H 4.648106 3.726062 4.680297 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840779 6.682902 0.000000 9 N 9.796243 12.006389 7.607506 0.000000 10 C 1.318768 1.356101 6.142724 10.849802 0.000000 11 C 2.201876 1.317602 5.759321 11.722289 2.081982 12 C 2.438211 3.586494 3.289144 9.915002 3.465775 13 C 3.204462 4.416962 2.956864 9.967430 4.226271 14 C 4.645907 5.819165 2.464154 10.010027 5.716709 15 C 5.695408 6.888138 3.133941 10.287107 6.729201 16 C 4.965317 6.461597 1.301106 8.866072 6.183435 17 C 6.448934 8.093906 2.300771 7.744609 7.703663 18 C 5.726575 7.611446 1.376269 6.844334 7.031913 19 C 8.870087 11.088779 6.465765 1.159165 9.978306 20 C 6.204463 8.280975 2.455568 5.378261 7.499944 21 C 7.201194 9.237263 3.728509 4.819447 8.454452 22 C 7.945719 10.063169 4.866931 3.500989 9.153926 23 C 7.816391 10.028639 5.071025 2.586543 8.995746 24 C 6.908062 9.155802 4.228953 3.502546 8.103903 25 C 6.044979 8.246305 2.849687 4.821681 7.312623 26 C 3.639732 4.166817 4.413381 11.320057 4.272185 27 C 4.019902 4.535692 5.173061 11.537778 4.481414 28 C 4.987082 4.958798 6.515459 12.863247 5.143163 29 C 5.577297 5.074911 7.181753 13.920878 5.598546 30 C 5.306215 4.737838 6.659899 13.749193 5.426169 31 C 4.388544 4.271632 5.337403 12.510635 4.784004 32 H 2.094071 2.144406 6.871430 10.871451 1.077299 33 H 3.224688 2.146233 6.090813 12.475511 3.139757 34 H 3.477465 5.394078 1.976846 8.150307 4.720839 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335402 8.952014 3.340207 7.704442 8.568984 37 H 7.587779 9.486904 4.073727 5.620265 8.821236 38 H 8.809283 10.877800 5.824971 3.481228 9.984910 39 H 7.095642 9.354121 4.862767 3.484677 8.225520 40 H 5.515256 7.699751 2.492517 5.633741 6.776267 41 H 3.965562 4.901124 4.926611 10.764113 4.542938 42 H 6.489413 5.761335 8.250322 14.929343 6.365852 43 H 6.061397 5.212355 7.413742 14.637417 6.087056 44 H 3.281490 3.902380 3.765406 10.639936 4.106206 45 H 2.609660 4.194216 2.692442 8.935579 3.808063 46 H 5.622641 7.067057 2.926162 9.532397 6.707713 47 H 6.655159 7.842923 3.442563 10.482127 7.720814 48 H 5.889244 6.796281 4.133902 11.228969 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056518 4.643606 4.773668 3.904012 4.684165 18 C 6.702763 4.262982 4.240913 3.657030 4.327074 19 C 10.731183 8.840035 8.887348 8.883173 9.191995 20 C 7.543053 5.242797 5.253156 4.913394 5.438849 21 C 8.522862 6.303624 6.508277 6.130718 6.727520 22 C 9.478055 7.376859 7.568559 7.321249 7.830970 23 C 9.563517 7.551206 7.590086 7.509486 7.869135 24 C 8.703767 6.694678 6.549640 6.559683 6.806567 25 C 7.658307 5.494583 5.295478 5.201498 5.506327 26 C 3.282512 2.527398 1.516877 2.515965 3.004962 27 C 4.006182 3.633793 2.525196 3.555856 3.570380 28 C 4.588022 4.769668 3.793192 4.696824 4.574577 29 C 4.606997 5.105485 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122992 6.638065 7.567842 33 H 1.077285 2.825529 3.692181 4.707538 5.891276 34 H 4.685744 2.629669 1.919821 2.489253 3.020652 35 H 4.640015 2.755355 2.157844 1.089808 2.154425 36 H 7.922973 5.584524 5.823659 4.937166 5.689672 37 H 8.692479 6.476443 6.810680 6.305114 7.012922 38 H 10.300721 8.246727 8.533936 8.253626 8.808253 39 H 9.012168 7.143623 6.881370 7.027710 7.141142 40 H 7.121623 4.993609 4.564437 4.567914 4.731924 41 H 4.508365 3.890295 2.720843 3.782160 3.658523 42 H 5.430361 6.152464 5.413039 6.115313 6.038827 43 H 4.444122 5.043215 4.676256 5.093723 5.453811 44 H 2.644465 1.086536 2.182126 2.665136 4.135381 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175315 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192243 5.725321 10.266960 6.739079 27 C 4.829671 7.190752 6.535540 10.546586 7.370389 28 C 6.072751 8.468966 7.879738 11.890318 8.746485 29 C 6.522133 8.910453 8.509880 12.909592 9.522337 30 C 5.827314 8.131684 7.910424 12.690183 9.049160 31 C 4.498134 6.778733 6.559770 11.432955 7.716136 32 H 7.052060 8.484803 7.715513 10.082906 8.017583 33 H 5.477829 7.192282 7.023130 11.447350 8.015560 34 H 2.482996 4.227708 3.217155 7.095503 3.813921 35 H 2.117255 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824353 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157503 5.874779 4.619336 2.667608 3.396989 40 H 3.755089 4.029919 2.675849 4.581718 2.143748 41 H 4.850897 7.107886 6.276033 9.815117 6.929832 42 H 7.579456 9.970223 9.581980 13.932387 10.590947 43 H 6.471762 8.679163 8.599750 13.561360 9.809288 44 H 3.046475 4.663589 4.600954 9.540917 5.745933 45 H 2.627860 3.925949 3.451820 7.858058 4.312714 46 H 2.745333 4.785566 4.143145 8.473825 5.016521 47 H 2.699555 4.527734 4.395860 9.378631 5.559743 48 H 3.427597 5.714346 5.376032 10.151431 6.476092 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015682 9.055819 9.006736 7.895909 6.684598 27 C 8.710172 9.624348 9.379920 8.153298 7.059973 28 C 10.087081 11.006002 10.744000 9.499081 8.426171 29 C 10.820709 11.836555 11.702806 10.517654 9.367343 30 C 10.277201 11.386845 11.413547 10.326472 9.094306 31 C 8.920624 10.049484 10.131254 9.093658 7.833716 32 H 8.931007 9.494567 9.221106 8.336511 7.697396 33 H 8.978467 10.029723 10.220495 9.389357 8.261613 34 H 5.155906 6.033412 5.851864 4.713763 3.531406 35 H 6.800917 8.063124 8.378448 7.512699 6.140755 36 H 2.911762 4.236142 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292175 9.094480 8.717546 7.434475 6.438741 42 H 11.895464 12.902702 12.743289 11.538720 10.407944 43 H 10.986017 12.145945 12.257738 11.220815 9.958768 44 H 6.703895 7.875572 8.210786 7.454160 6.206328 45 H 5.301630 6.350087 6.570039 5.804412 4.638500 46 H 6.367082 7.341730 7.213425 6.059477 4.839765 47 H 6.751953 7.895619 8.041580 7.077748 5.777296 48 H 7.782847 8.869990 8.853412 7.735764 6.466139 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156854 5.156677 5.741459 6.295179 6.289722 33 H 3.372180 4.275058 4.701551 4.417251 3.537058 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235232 8.259376 9.530762 9.937013 9.109776 37 H 8.321549 9.153185 10.512210 11.130720 10.464730 38 H 10.034554 10.649945 12.032422 12.830724 12.332773 39 H 8.115919 8.191255 9.489103 10.602097 10.550865 40 H 5.859774 6.114911 7.462965 8.459444 8.282707 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996870 4.613471 5.525061 5.914068 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744121 0.000000 33 H 2.917111 4.151684 0.000000 34 H 4.416984 5.363590 5.229083 0.000000 35 H 2.800941 7.010844 4.403124 3.497061 0.000000 36 H 7.760233 9.330575 8.029708 5.263598 5.198596 37 H 9.090265 9.370280 9.046098 5.701009 6.825398 38 H 10.980998 10.308115 10.831920 7.062002 8.935436 39 H 9.390417 8.351455 9.764871 4.975072 8.040531 40 H 7.078871 7.175732 7.736557 2.709669 5.586504 41 H 3.358035 5.072401 4.972022 3.152423 4.414309 42 H 3.376654 6.981745 5.190692 6.903740 5.944639 43 H 2.129093 6.970807 3.771644 6.532972 4.526659 44 H 2.967607 5.151717 2.549486 3.531443 2.453362 45 H 4.131515 4.674179 3.711522 2.388709 3.253966 46 H 4.352683 7.436743 6.379500 2.562873 3.053879 47 H 4.501122 8.583169 6.690109 3.850256 2.510663 48 H 3.199862 7.605601 5.764108 3.660770 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300700 4.942762 4.289723 0.000000 40 H 4.764336 4.284693 4.941953 2.467358 0.000000 41 H 8.181138 8.846392 10.143859 7.368278 5.441920 42 H 10.992163 12.208874 13.901608 11.584575 9.480999 43 H 9.604304 11.088623 13.058015 11.499161 9.193471 44 H 5.524535 6.708754 8.680320 7.995833 5.790261 45 H 4.823580 5.486697 7.197602 6.331306 4.286090 46 H 5.803036 6.808356 8.363374 6.283037 3.964187 47 H 5.430679 6.943127 8.821891 7.489633 5.120680 48 H 6.718790 8.075274 9.859776 7.988855 5.621877 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650315 4.327086 47 H 4.724577 6.817899 6.074934 4.769783 4.903833 48 H 3.318899 5.105521 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458349844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059944183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000005 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2065 291. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003571 0.000001053 2 9 0.000002039 0.000002974 0.000001386 3 9 -0.000001216 -0.000000801 -0.000000434 4 8 -0.000000449 -0.000000759 -0.000000290 5 7 0.000002719 -0.000000747 0.000000855 6 7 0.000003038 -0.000002471 -0.000000283 7 7 0.000004661 -0.000001798 0.000000712 8 7 -0.000000978 0.000000631 -0.000000024 9 7 -0.000002929 -0.000005563 -0.000002273 10 6 0.000003959 -0.000002680 0.000000146 11 6 0.000004310 -0.000000700 0.000000325 12 6 0.000002018 0.000000580 0.000000649 13 6 0.000000204 0.000000681 0.000000402 14 6 -0.000000495 0.000002217 0.000000440 15 6 -0.000002399 0.000002292 0.000000114 16 6 -0.000000779 0.000001897 0.000000481 17 6 -0.000000385 0.000002146 0.000000551 18 6 -0.000000926 0.000000842 0.000000006 19 6 -0.000002775 -0.000004292 -0.000002009 20 6 -0.000001434 -0.000000525 -0.000000496 21 6 -0.000000983 -0.000000592 -0.000000325 22 6 -0.000001508 -0.000001814 -0.000000856 23 6 -0.000002114 -0.000003182 -0.000001356 24 6 -0.000002632 -0.000003059 -0.000001613 25 6 -0.000002004 -0.000001920 -0.000001029 26 6 0.000000408 0.000000866 0.000000336 27 6 -0.000000426 -0.000000155 -0.000000070 28 6 -0.000000250 0.000000164 -0.000000304 29 6 0.000000531 0.000001281 0.000000585 30 6 0.000001305 0.000002306 0.000001050 31 6 0.000001240 0.000002093 0.000000732 32 1 0.000004211 -0.000004192 -0.000000240 33 1 0.000004507 0.000000808 0.000001257 34 1 -0.000000818 -0.000000729 -0.000000451 35 1 0.000000041 0.000003142 0.000000928 36 1 -0.000000301 0.000002561 0.000000705 37 1 -0.000000376 0.000000365 0.000000018 38 1 -0.000001160 -0.000001878 -0.000000818 39 1 -0.000003138 -0.000004077 -0.000001929 40 1 -0.000002413 -0.000001811 -0.000001059 41 1 -0.000001118 -0.000001034 -0.000000517 42 1 0.000000576 0.000001453 0.000000553 43 1 0.000002025 0.000003232 0.000001425 44 1 0.000002655 0.000001463 0.000001080 45 1 0.000001875 -0.000000089 0.000000377 46 1 -0.000002980 0.000001329 -0.000000300 47 1 -0.000002924 0.000003431 0.000000333 48 1 -0.000002323 0.000002540 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005563 RMS 0.000001878 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 0.000000054 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= 4.09D-11 DEPred=-1.97D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00195 0.00232 0.00283 0.00355 0.00658 Eigenvalues --- 0.00905 0.01173 0.01423 0.01692 0.01797 Eigenvalues --- 0.01838 0.01883 0.01942 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02326 0.02390 0.02518 Eigenvalues --- 0.02670 0.02738 0.03784 0.03855 0.04613 Eigenvalues --- 0.04996 0.05081 0.05426 0.05446 0.05586 Eigenvalues --- 0.05711 0.05968 0.05987 0.06524 0.06867 Eigenvalues --- 0.07810 0.08014 0.08237 0.09634 0.12934 Eigenvalues --- 0.14799 0.15569 0.15911 0.15930 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16030 Eigenvalues --- 0.16063 0.16109 0.16221 0.16715 0.17517 Eigenvalues --- 0.19088 0.19427 0.21615 0.22046 0.22291 Eigenvalues --- 0.22878 0.22926 0.23321 0.23876 0.24315 Eigenvalues --- 0.24624 0.24878 0.24983 0.25001 0.25126 Eigenvalues --- 0.25340 0.25742 0.26035 0.26343 0.27356 Eigenvalues --- 0.29596 0.30414 0.30822 0.31619 0.32659 Eigenvalues --- 0.33720 0.34579 0.34903 0.34988 0.35052 Eigenvalues --- 0.35138 0.35266 0.35378 0.35867 0.35952 Eigenvalues --- 0.35988 0.36011 0.36038 0.36084 0.36213 Eigenvalues --- 0.36476 0.36511 0.36752 0.37287 0.38881 Eigenvalues --- 0.39416 0.40943 0.41683 0.42870 0.43278 Eigenvalues --- 0.43543 0.44097 0.46144 0.46240 0.47111 Eigenvalues --- 0.47285 0.47496 0.47909 0.48291 0.48533 Eigenvalues --- 0.48953 0.49829 0.50671 0.52143 0.52914 Eigenvalues --- 0.53549 0.53950 0.55118 0.56064 0.60860 Eigenvalues --- 0.63975 0.68462 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.14361713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94780357D-03 Quartic linear search produced a step of -0.84485. Iteration 1 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 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0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.106236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099848 6.702090 2 9 0 -1.709372 11.024743 3.033178 3 9 0 2.316049 9.186777 -0.080000 4 8 0 1.179736 8.318076 4.482422 5 7 0 1.080718 11.283619 4.984208 6 7 0 2.361049 11.070239 5.349741 7 7 0 2.169860 13.016212 4.216801 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571152 4.011308 12.033605 10 6 0 2.970073 12.136240 4.868199 11 6 0 0.988190 12.440467 4.307632 12 6 0 0.046264 10.312488 5.238149 13 6 0 0.063992 9.133626 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255320 7.085042 3.484851 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523232 11.316915 20 6 0 0.070061 6.386975 8.713325 21 6 0 -0.202978 6.285364 10.081252 22 6 0 0.691525 5.673581 10.937464 23 6 0 1.888500 5.153227 10.435197 24 6 0 2.174753 5.253200 9.071241 25 6 0 1.270545 5.864690 8.222990 26 6 0 0.188451 9.632095 2.808212 27 6 0 1.219085 9.180643 1.990400 28 6 0 1.312082 9.638368 0.689191 29 6 0 0.412579 10.539321 0.150875 30 6 0 -0.617437 11.000294 0.958846 31 6 0 -0.707424 10.540677 2.257238 32 1 0 4.028805 12.286913 4.998417 33 1 0 0.053858 12.812390 3.921317 34 1 0 1.008405 7.866713 5.325722 35 1 0 -2.084546 8.968635 4.122039 36 1 0 -2.727058 7.230041 8.978982 37 1 0 -1.115739 6.699174 10.485762 38 1 0 0.474547 5.601388 11.993170 39 1 0 3.099656 4.850662 8.684554 40 1 0 1.485459 5.937130 7.167381 41 1 0 1.940660 8.479211 2.377249 42 1 0 0.521425 10.872236 -0.870349 43 1 0 -1.345855 11.710565 0.596875 44 1 0 -0.908393 10.830187 5.203843 45 1 0 0.195532 9.918140 6.240521 46 1 0 -0.401517 6.452381 3.719474 47 1 0 -2.168087 6.508990 3.625463 48 1 0 -1.191304 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380003 3.414402 5.618628 3.009325 0.000000 6 N 6.192332 4.683681 5.747307 3.118036 1.348478 7 N 7.487624 4.518335 5.757468 4.808677 2.185639 8 N 2.551289 5.224852 7.397065 2.801743 4.519866 9 N 9.329232 12.572983 13.232543 9.015958 10.429898 10 C 7.357261 5.147809 5.797564 4.234678 2.076074 11 C 6.301029 3.302325 5.621478 4.130538 1.343359 12 C 3.965773 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065320 5.789800 2.436822 3.823411 15 C 3.753651 3.991418 5.466272 2.906032 5.033210 16 C 1.732055 4.203544 7.105955 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947311 18 C 2.538716 6.272166 8.767031 4.106248 5.462210 19 C 8.172784 11.462232 12.324358 7.987083 9.424569 20 C 3.975968 7.545817 9.497680 4.781326 6.237377 21 C 4.689598 8.625908 10.863458 6.114795 7.253294 22 C 6.060854 9.842610 11.677591 6.992801 8.189338 23 C 6.749917 10.109861 11.270390 6.778950 8.243028 24 C 6.283563 9.211696 9.961837 5.607208 7.366593 25 C 4.971300 7.901911 9.003831 4.474282 6.315895 26 C 5.201632 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611922 2.346460 4.927956 4.935736 30 C 6.827425 2.344307 3.601858 4.779091 4.378076 31 C 5.525188 1.356578 4.054270 3.667802 3.344515 32 H 8.274125 6.195314 6.191502 4.912750 3.114164 33 H 6.218845 2.663354 5.854324 4.667043 2.126339 34 H 4.151502 4.755547 5.716146 0.971719 3.434691 35 H 2.842294 2.356683 6.088509 3.347930 4.015144 36 H 2.443600 7.126572 10.551156 6.055238 6.847545 37 H 4.412084 8.637359 11.384228 6.627982 7.490571 38 H 6.755335 10.698773 12.728219 8.018044 9.043271 39 H 7.106301 9.653190 9.809859 5.776415 7.691008 40 H 4.913042 7.292626 7.985901 3.601580 5.789214 41 H 6.503329 4.498079 2.584499 2.244265 3.924340 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261578 2.556965 4.498578 5.743262 5.031822 44 H 3.697485 2.321897 6.404437 3.345359 2.051927 45 H 3.620766 3.891051 6.706748 2.572892 2.055823 46 H 4.226031 4.804995 5.412770 2.561887 5.209360 47 H 3.540360 4.577472 6.403785 3.900652 5.932791 48 H 4.648129 3.726066 4.680291 3.266277 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682911 0.000000 9 N 9.796269 12.006429 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759334 11.722332 2.081982 12 C 2.438211 3.586493 3.289161 9.915035 3.465775 13 C 3.204471 4.416956 2.956870 9.967438 4.226274 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888134 3.133924 10.287073 6.729205 16 C 4.965308 6.461592 1.301107 8.866070 6.183427 17 C 6.448890 8.093878 2.300771 7.744608 7.703623 18 C 5.726557 7.611441 1.376269 6.844332 7.031897 19 C 8.870109 11.088813 6.465763 1.159165 9.978331 20 C 6.204457 8.280982 2.455568 5.378260 7.499941 21 C 7.201143 9.237231 3.728506 4.819447 8.454402 22 C 7.945683 10.063151 4.866929 3.500989 9.153891 23 C 7.816406 10.028666 5.071023 2.586543 8.995762 24 C 6.908126 9.155870 4.228953 3.502546 8.103970 25 C 6.045039 8.246367 2.849688 4.821681 7.312684 26 C 3.639754 4.166815 4.413384 11.320061 4.272201 27 C 4.019929 4.535683 5.173060 11.537773 4.481432 28 C 4.987115 4.958794 6.515457 12.863240 5.143190 29 C 5.577331 5.074917 7.181752 13.920876 5.598577 30 C 5.306245 4.737850 6.659902 13.749200 5.426200 31 C 4.388569 4.271641 5.337407 12.510645 4.784027 32 H 2.094071 2.144407 6.871433 10.871474 1.077299 33 H 3.224688 2.146233 6.090829 12.475561 3.139757 34 H 3.477471 5.394072 1.976846 8.150308 4.720839 35 H 5.068265 5.872974 3.315121 10.915809 6.011626 36 H 7.335349 8.951979 3.340207 7.704441 8.568933 37 H 7.587686 9.486833 4.073722 5.620266 8.821143 38 H 8.809221 10.877758 5.824967 3.481229 9.984846 39 H 7.095749 9.354226 4.862769 3.484676 8.225631 40 H 5.515368 7.699852 2.492520 5.633741 6.776377 41 H 3.965586 4.901109 4.926607 10.764101 4.542949 42 H 6.489449 5.761342 8.250320 14.929340 6.365886 43 H 6.061427 5.212373 7.413746 14.637428 6.087088 44 H 3.281488 3.902383 3.765427 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935620 3.808059 46 H 5.622647 7.067049 2.926137 9.532351 6.707714 47 H 6.655164 7.842920 3.442544 10.482086 7.720817 48 H 5.889256 6.796277 4.133886 11.228932 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643584 4.773658 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327066 19 C 10.731222 8.840066 8.887356 8.883167 9.191963 20 C 7.543067 5.242811 5.253158 4.913391 5.438831 21 C 8.522844 6.303609 6.508263 6.130713 6.727512 22 C 9.478050 7.376856 7.568550 7.321244 7.830956 23 C 9.563550 7.551233 7.590093 7.509481 7.869106 24 C 8.703833 6.694733 6.549662 6.559680 6.806527 25 C 7.658368 5.494637 5.295501 5.201496 5.506289 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633794 2.525196 3.555855 3.570380 28 C 4.588003 4.769670 3.793192 4.696823 4.574576 29 C 4.606985 5.105487 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077285 2.825529 3.692164 4.707531 5.891262 34 H 4.685738 2.629676 1.919822 2.489249 3.020641 35 H 4.640018 2.755357 2.157845 1.089807 2.154425 36 H 7.922949 5.584498 5.823647 4.937168 5.689685 37 H 8.692425 6.476398 6.810650 6.305107 7.012927 38 H 10.300696 8.246708 8.533919 8.253620 8.808244 39 H 9.012263 7.143700 6.881405 7.027708 7.141092 40 H 7.121716 4.993693 4.564481 4.567913 4.731871 41 H 4.508340 3.890295 2.720842 3.782159 3.658522 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093722 5.453812 44 H 2.644471 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266964 6.739079 27 C 4.829669 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746480 29 C 6.522131 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432964 7.716139 32 H 7.052050 8.484755 7.715491 10.082923 8.017572 33 H 5.477830 7.192275 7.023140 11.447395 8.015583 34 H 2.482993 4.227697 3.217149 7.095504 3.813918 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046477 4.663574 4.600962 9.540954 5.745953 45 H 2.627851 3.925917 3.451818 7.858095 4.312729 46 H 2.745331 4.785570 4.143131 8.473781 5.016494 47 H 2.699557 4.527753 4.395855 9.378593 5.559725 48 H 3.427598 5.714355 5.376025 10.151397 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015668 9.055808 9.006738 7.895926 6.684616 27 C 8.710154 9.624331 9.379915 8.153307 7.059983 28 C 10.087063 11.005986 10.743993 9.499087 8.426179 29 C 10.820695 11.836542 11.702805 10.517664 9.367353 30 C 10.277190 11.386838 11.413552 10.326489 9.094322 31 C 8.920614 10.049478 10.131262 9.093679 7.833736 32 H 8.930945 9.494518 9.221115 8.336577 7.697455 33 H 8.978464 10.029732 10.220534 9.389423 8.261673 34 H 5.155888 6.033398 5.851864 4.713781 3.531427 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717536 7.434479 6.438747 42 H 11.895449 12.902689 12.743286 11.538728 10.407954 43 H 10.986008 12.145941 12.257746 11.220834 9.958787 44 H 6.703890 7.875578 8.210819 7.454216 6.206382 45 H 5.301612 6.350084 6.570072 5.804477 4.638566 46 H 6.367066 7.341706 7.213385 6.059423 4.839713 47 H 6.751954 7.895610 8.041547 7.077695 5.777246 48 H 7.782838 8.869973 8.853381 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156705 5.741498 6.295223 6.289761 33 H 3.372149 4.275018 4.701508 4.417211 3.537028 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235224 8.259369 9.530757 9.937007 9.109769 37 H 8.321521 9.153156 10.512182 11.130695 10.464706 38 H 10.034536 10.649921 12.032399 12.830704 12.332758 39 H 8.115948 8.191274 9.489119 10.602118 10.550892 40 H 5.859809 6.114938 7.462987 8.459467 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613787 4.719062 5.486413 5.324585 47 H 3.996869 4.613469 5.525059 5.914065 5.448594 48 H 2.664276 3.040378 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363591 5.229075 0.000000 35 H 2.800940 7.010853 4.403125 3.497060 0.000000 36 H 7.760225 9.330516 8.029700 5.263586 5.198599 37 H 9.090241 9.370172 9.046066 5.700978 6.825395 38 H 10.980984 10.308034 10.831913 7.061980 8.935436 39 H 9.390449 8.351572 9.764959 4.975103 8.040535 40 H 7.078905 7.175846 7.736641 2.709720 5.586507 41 H 3.358034 5.072422 4.971983 3.152419 4.414307 42 H 3.376654 6.981793 5.190653 6.903738 5.944637 43 H 2.129093 6.970848 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549496 3.531451 2.453367 45 H 4.131516 4.674173 3.711530 2.388718 3.253964 46 H 4.352686 7.436747 6.379484 2.562859 3.053879 47 H 4.501120 8.583174 6.690099 3.850246 2.510662 48 H 3.199864 7.605613 5.764089 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143830 7.368293 5.441944 42 H 10.992158 12.208849 13.901588 11.584593 9.481020 43 H 9.604298 11.088602 13.058003 11.499191 9.193500 44 H 5.524515 6.708721 8.680313 7.995907 5.790338 45 H 4.823544 5.486643 7.197581 6.331396 4.286190 46 H 5.803044 6.808353 8.363356 6.282972 3.964117 47 H 5.430703 6.943149 8.821892 7.489564 5.120606 48 H 6.718803 8.075276 9.859765 7.988804 5.621827 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375707 6.438432 6.187964 4.650318 4.327081 47 H 4.724575 6.817896 6.074931 4.769786 4.903828 48 H 3.318892 5.105520 4.706293 4.427600 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458285217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059879514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10533.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2556 2469. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000003360 0.000000965 2 9 0.000002082 0.000003010 0.000001360 3 9 -0.000001123 -0.000000826 -0.000000505 4 8 -0.000000606 -0.000000747 -0.000000345 5 7 0.000003066 -0.000000737 0.000000438 6 7 0.000002915 -0.000002321 -0.000000057 7 7 0.000004757 -0.000001804 0.000000559 8 7 -0.000001027 0.000000700 -0.000000066 9 7 -0.000002997 -0.000005483 -0.000002318 10 6 0.000004003 -0.000002921 0.000000075 11 6 0.000004124 -0.000000400 0.000000861 12 6 0.000001954 0.000000388 0.000000589 13 6 0.000000347 0.000000620 0.000000259 14 6 -0.000000628 0.000002104 0.000000502 15 6 -0.000002348 0.000002357 0.000000152 16 6 -0.000000600 0.000001963 0.000000428 17 6 -0.000000443 0.000002240 0.000000577 18 6 -0.000000956 0.000000766 0.000000006 19 6 -0.000002648 -0.000004419 -0.000001914 20 6 -0.000001358 -0.000000544 -0.000000480 21 6 -0.000001027 -0.000000647 -0.000000380 22 6 -0.000001388 -0.000001876 -0.000000893 23 6 -0.000002206 -0.000003113 -0.000001445 24 6 -0.000002561 -0.000003095 -0.000001438 25 6 -0.000002089 -0.000001795 -0.000001009 26 6 0.000000375 0.000000883 0.000000327 27 6 -0.000000432 -0.000000099 -0.000000129 28 6 -0.000000327 0.000000109 -0.000000014 29 6 0.000000512 0.000001329 0.000000499 30 6 0.000001334 0.000002295 0.000000977 31 6 0.000001248 0.000002038 0.000000921 32 1 0.000004203 -0.000004151 -0.000000267 33 1 0.000004446 0.000000716 0.000001235 34 1 -0.000000782 -0.000000721 -0.000000395 35 1 0.000000077 0.000003191 0.000000958 36 1 -0.000000301 0.000002622 0.000000713 37 1 -0.000000414 0.000000339 0.000000010 38 1 -0.000001162 -0.000001899 -0.000000831 39 1 -0.000003159 -0.000004045 -0.000001921 40 1 -0.000002410 -0.000001781 -0.000001092 41 1 -0.000001106 -0.000001042 -0.000000563 42 1 0.000000557 0.000001464 0.000000555 43 1 0.000002029 0.000003239 0.000001419 44 1 0.000002592 0.000001491 0.000001017 45 1 0.000001878 -0.000000027 0.000000426 46 1 -0.000003007 0.000001323 -0.000000305 47 1 -0.000002965 0.000003377 0.000000323 48 1 -0.000002363 0.000002568 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= -7.28D-12 DEPred=-3.11D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 Eigenvalues --- 0.00157 0.00209 0.00297 0.00353 0.00659 Eigenvalues --- 0.00906 0.01172 0.01427 0.01691 0.01801 Eigenvalues --- 0.01851 0.01889 0.01942 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02392 0.02526 Eigenvalues --- 0.02673 0.02751 0.03780 0.03849 0.04614 Eigenvalues --- 0.05020 0.05091 0.05422 0.05465 0.05585 Eigenvalues --- 0.05711 0.05950 0.06067 0.06515 0.06915 Eigenvalues --- 0.07826 0.08099 0.08227 0.09647 0.12948 Eigenvalues --- 0.14972 0.15575 0.15913 0.15931 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16032 Eigenvalues --- 0.16063 0.16113 0.16217 0.16713 0.17495 Eigenvalues --- 0.19090 0.19408 0.21707 0.22048 0.22275 Eigenvalues --- 0.22883 0.22954 0.23386 0.23873 0.24326 Eigenvalues --- 0.24627 0.24877 0.24992 0.25003 0.25136 Eigenvalues --- 0.25413 0.25746 0.26011 0.26444 0.27372 Eigenvalues --- 0.29592 0.30462 0.30826 0.31663 0.32694 Eigenvalues --- 0.33710 0.34589 0.34929 0.34990 0.35054 Eigenvalues --- 0.35134 0.35272 0.35381 0.35868 0.35952 Eigenvalues --- 0.35990 0.36011 0.36038 0.36087 0.36224 Eigenvalues --- 0.36475 0.36512 0.36749 0.37290 0.38845 Eigenvalues --- 0.39415 0.40996 0.41744 0.42891 0.43351 Eigenvalues --- 0.43539 0.44129 0.46146 0.46237 0.47108 Eigenvalues --- 0.47291 0.47483 0.47885 0.48305 0.48588 Eigenvalues --- 0.48958 0.49830 0.50668 0.52136 0.52971 Eigenvalues --- 0.53566 0.53962 0.55163 0.56070 0.60873 Eigenvalues --- 0.64068 0.68574 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.31393392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62433 0.37567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 -0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 -0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 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2.06921 A73 2.07443 -0.00000 -0.00000 0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 0.00000 2.13955 A75 2.06317 -0.00000 -0.00000 0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 0.00000 -0.00000 0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A79 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 -0.00000 0.00000 -0.00000 2.15145 A84 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14218 0.00000 -0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D2 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22531 -0.00000 -0.00001 -0.00000 -0.00001 1.22531 D6 -0.87093 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.373393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901362 8.099834 6.702086 2 9 0 -1.709366 11.024749 3.033185 3 9 0 2.316042 9.186773 -0.080004 4 8 0 1.179733 8.318067 4.482417 5 7 0 1.080726 11.283613 4.984205 6 7 0 2.361061 11.070227 5.349724 7 7 0 2.169865 13.016208 4.216800 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571155 4.011324 12.033613 10 6 0 2.970082 12.136230 4.868184 11 6 0 0.988195 12.440466 4.307638 12 6 0 0.046272 10.312483 5.238151 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315258 4.392888 15 6 0 -1.255331 7.085046 3.484848 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169793 7.374141 8.069785 18 6 0 -0.875850 7.028295 7.794871 19 6 0 2.817529 4.523245 11.316921 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202990 6.285346 10.081250 22 6 0 0.691514 5.673567 10.937463 23 6 0 1.888501 5.153236 10.435202 24 6 0 2.174765 5.253228 9.071249 25 6 0 1.270556 5.864713 8.222996 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312078 9.638367 0.689189 29 6 0 0.412577 10.539324 0.150877 30 6 0 -0.617435 11.000300 0.958850 31 6 0 -0.707421 10.540681 2.257241 32 1 0 4.028816 12.286899 4.998392 33 1 0 0.053860 12.812394 3.921335 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084545 8.968642 4.122044 36 1 0 -2.727065 7.230023 8.978976 37 1 0 -1.115761 6.699137 10.485756 38 1 0 0.474527 5.601359 11.993166 39 1 0 3.099678 4.850707 8.684566 40 1 0 1.485478 5.937167 7.167391 41 1 0 1.940655 8.479203 2.377243 42 1 0 0.521423 10.872240 -0.870346 43 1 0 -1.345851 11.710574 0.596882 44 1 0 -0.908384 10.830184 5.203848 45 1 0 0.195543 9.918134 6.240521 46 1 0 -0.401529 6.452382 3.719466 47 1 0 -2.168099 6.508997 3.625463 48 1 0 -1.191319 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380018 3.414397 5.618626 3.009328 0.000000 6 N 6.192351 4.683674 5.747293 3.118035 1.348478 7 N 7.487638 4.518328 5.757471 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519862 9 N 9.329232 12.572976 13.232547 9.015957 10.429888 10 C 7.357278 5.147800 5.797554 4.234682 2.076074 11 C 6.301041 3.302321 5.621486 4.130546 1.343359 12 C 3.965787 2.907140 5.890828 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753642 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477732 4.997953 5.947323 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172784 11.462226 12.324362 7.987083 9.424561 20 C 3.975968 7.545814 9.497682 4.781326 6.237375 21 C 4.689598 8.625910 10.863465 6.114802 7.253307 22 C 6.060854 9.842611 11.677598 6.992807 8.189345 23 C 6.749917 10.109855 11.270394 6.778950 8.243021 24 C 6.283563 9.211686 9.961836 5.607201 7.366573 25 C 4.971301 7.901902 9.003829 4.474274 6.315875 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274144 6.195305 6.191486 4.912752 3.114164 33 H 6.218853 2.663354 5.854342 4.667052 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126577 10.551157 6.055242 6.847559 37 H 4.412084 8.637367 11.384239 6.627994 7.490597 38 H 6.755334 10.698777 12.728229 8.018053 9.043286 39 H 7.106302 9.653176 9.809855 5.776403 7.690976 40 H 4.913044 7.292611 7.985894 3.601562 5.789180 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261582 2.556965 4.498578 5.743262 5.031816 44 H 3.697497 2.321898 6.404438 3.345359 2.051927 45 H 3.620784 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412768 2.561887 5.209360 47 H 3.540345 4.577471 6.403787 3.900652 5.932791 48 H 4.648121 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849827 0.000000 11 C 2.201876 1.317602 5.759330 11.722321 2.081982 12 C 2.438211 3.586493 3.289155 9.915025 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133930 10.287085 6.729204 16 C 4.965313 6.461594 1.301107 8.866070 6.183431 17 C 6.448908 8.093889 2.300771 7.744608 7.703639 18 C 5.726565 7.611444 1.376269 6.844333 7.031905 19 C 8.870106 11.088806 6.465764 1.159165 9.978328 20 C 6.204462 8.280982 2.455568 5.378261 7.499945 21 C 7.201165 9.237246 3.728507 4.819447 8.454424 22 C 7.945700 10.063161 4.866930 3.500989 9.153908 23 C 7.816405 10.028660 5.071023 2.586543 8.995761 24 C 6.908107 9.155849 4.228953 3.502546 8.103950 25 C 6.045020 8.246347 2.849687 4.821681 7.312665 26 C 3.639745 4.166816 4.413382 11.320060 4.272195 27 C 4.019918 4.535687 5.173060 11.537774 4.481425 28 C 4.987101 4.958796 6.515457 12.863242 5.143179 29 C 5.577317 5.074914 7.181752 13.920877 5.598564 30 C 5.306232 4.737844 6.659900 13.749198 5.426187 31 C 4.388559 4.271637 5.337405 12.510641 4.784018 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090823 12.475546 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335371 8.951993 3.340207 7.704441 8.568954 37 H 7.587723 9.486861 4.073724 5.620265 8.821180 38 H 8.809248 10.877777 5.824968 3.481228 9.984874 39 H 7.095714 9.354192 4.862769 3.484676 8.225595 40 H 5.515330 7.699818 2.492519 5.633741 6.776340 41 H 3.965576 4.901115 4.926608 10.764105 4.542945 42 H 6.489434 5.761339 8.250320 14.929340 6.365872 43 H 6.061414 5.212364 7.413744 14.637425 6.087074 44 H 3.281489 3.902382 3.765419 10.639963 4.106206 45 H 2.609656 4.194217 2.692455 8.935607 3.808060 46 H 5.622645 7.067052 2.926146 9.532367 6.707715 47 H 6.655163 7.842921 3.442550 10.482099 7.720817 48 H 5.889252 6.796278 4.133893 11.228945 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056506 4.643592 4.773662 3.904013 4.684171 18 C 6.702765 4.262983 4.240911 3.657029 4.327069 19 C 10.731211 8.840056 8.887353 8.883169 9.191974 20 C 7.543064 5.242807 5.253157 4.913392 5.438837 21 C 8.522852 6.303616 6.508268 6.130714 6.727515 22 C 9.478055 7.376858 7.568554 7.321246 7.830961 23 C 9.563541 7.551224 7.590091 7.509482 7.869117 24 C 8.703812 6.694714 6.549654 6.559681 6.806541 25 C 7.658347 5.494618 5.295493 5.201497 5.506303 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692171 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922959 5.584508 5.823652 4.937167 5.689680 37 H 8.692447 6.476415 6.810661 6.305109 7.012925 38 H 10.300708 8.246716 8.533926 8.253622 8.808247 39 H 9.012231 7.143673 6.881392 7.027708 7.141110 40 H 7.121683 4.993663 4.564465 4.567913 4.731890 41 H 4.508349 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432961 7.716138 32 H 7.052055 8.484775 7.715501 10.082924 8.017580 33 H 5.477829 7.192278 7.023137 11.447382 8.015575 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815109 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046476 4.663580 4.600959 9.540941 5.745946 45 H 2.627855 3.925930 3.451820 7.858083 4.312725 46 H 2.745332 4.785569 4.143137 8.473797 5.016504 47 H 2.699556 4.527745 4.395856 9.378605 5.559731 48 H 3.427598 5.714352 5.376027 10.151409 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055812 9.006737 7.895920 6.684609 27 C 8.710161 9.624337 9.379916 8.153303 7.059979 28 C 10.087070 11.005991 10.743995 9.499084 8.426176 29 C 10.820700 11.836546 11.702805 10.517659 9.367349 30 C 10.277194 11.386841 11.413550 10.326482 9.094316 31 C 8.920618 10.049481 10.131259 9.093671 7.833728 32 H 8.930972 9.494541 9.221117 8.336558 7.697437 33 H 8.978467 10.029731 10.220522 9.389401 8.261653 34 H 5.155894 6.033403 5.851864 4.713774 3.531419 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292161 9.094466 8.717539 7.434477 6.438744 42 H 11.895454 12.902693 12.743286 11.538725 10.407949 43 H 10.986012 12.145943 12.257743 11.220827 9.958780 44 H 6.703892 7.875577 8.210808 7.454196 6.206362 45 H 5.301620 6.350087 6.570062 5.804455 4.638543 46 H 6.367072 7.341715 7.213399 6.059443 4.839732 47 H 6.751952 7.895612 8.041558 7.077713 5.777263 48 H 7.782841 8.869979 8.853392 7.735738 6.466116 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156694 5.741483 6.295205 6.289745 33 H 3.372161 4.275034 4.701524 4.417226 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321531 9.153167 10.512192 11.130704 10.464715 38 H 10.034543 10.649929 12.032407 12.830711 12.332764 39 H 8.115937 8.191266 9.489112 10.602109 10.550882 40 H 5.859795 6.114927 7.462978 8.459458 8.282725 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669410 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330540 8.029704 5.263590 5.198598 37 H 9.090250 9.370215 9.046079 5.700989 6.825396 38 H 10.980990 10.308069 10.831918 7.061988 8.935436 39 H 9.390437 8.351535 9.764929 4.975092 8.040533 40 H 7.078892 7.175808 7.736611 2.709701 5.586506 41 H 3.358034 5.072415 4.971998 3.152421 4.414308 42 H 3.376654 6.981774 5.190667 6.903739 5.944637 43 H 2.129093 6.970831 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352684 7.436747 6.379489 2.562865 3.053879 47 H 4.501120 8.583172 6.690101 3.850250 2.510663 48 H 3.199862 7.605610 5.764095 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846372 10.143840 7.368286 5.441934 42 H 10.992160 12.208858 13.901595 11.584585 9.481011 43 H 9.604301 11.088610 13.058008 11.499180 9.193489 44 H 5.524522 6.708733 8.680316 7.995880 5.790310 45 H 4.823559 5.486664 7.197590 6.331364 4.286154 46 H 5.803042 6.808355 8.363362 6.282995 3.964143 47 H 5.430693 6.943140 8.821890 7.489588 5.120632 48 H 6.718798 8.075275 9.859769 7.988823 5.621846 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458219010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059813312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1274 734. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000029 0.000003428 0.000001005 2 9 0.000002072 0.000002997 0.000001349 3 9 -0.000001112 -0.000000831 -0.000000508 4 8 -0.000000562 -0.000000715 -0.000000346 5 7 0.000002995 -0.000000724 0.000000474 6 7 0.000002887 -0.000002319 0.000000004 7 7 0.000004767 -0.000001799 0.000000555 8 7 -0.000001009 0.000000634 -0.000000066 9 7 -0.000003001 -0.000005479 -0.000002322 10 6 0.000004000 -0.000002866 0.000000051 11 6 0.000004171 -0.000000503 0.000000809 12 6 0.000002043 0.000000408 0.000000573 13 6 0.000000266 0.000000630 0.000000238 14 6 -0.000000614 0.000002132 0.000000482 15 6 -0.000002370 0.000002372 0.000000157 16 6 -0.000000666 0.000001968 0.000000396 17 6 -0.000000448 0.000002215 0.000000544 18 6 -0.000000946 0.000000777 0.000000092 19 6 -0.000002469 -0.000004539 -0.000001750 20 6 -0.000001367 -0.000000561 -0.000000457 21 6 -0.000001026 -0.000000570 -0.000000459 22 6 -0.000001559 -0.000001800 -0.000000835 23 6 -0.000002249 -0.000003098 -0.000001454 24 6 -0.000002534 -0.000003090 -0.000001640 25 6 -0.000002187 -0.000001798 -0.000001044 26 6 0.000000372 0.000000881 0.000000333 27 6 -0.000000447 -0.000000101 -0.000000092 28 6 -0.000000317 0.000000126 -0.000000050 29 6 0.000000504 0.000001328 0.000000502 30 6 0.000001303 0.000002297 0.000001017 31 6 0.000001264 0.000002049 0.000000889 32 1 0.000004206 -0.000004159 -0.000000256 33 1 0.000004454 0.000000736 0.000001225 34 1 -0.000000812 -0.000000747 -0.000000405 35 1 0.000000076 0.000003144 0.000000947 36 1 -0.000000284 0.000002620 0.000000691 37 1 -0.000000366 0.000000359 0.000000014 38 1 -0.000001134 -0.000001884 -0.000000789 39 1 -0.000003133 -0.000004091 -0.000001916 40 1 -0.000002416 -0.000001803 -0.000001075 41 1 -0.000001098 -0.000001044 -0.000000560 42 1 0.000000562 0.000001461 0.000000548 43 1 0.000002033 0.000003230 0.000001415 44 1 0.000002579 0.000001511 0.000001038 45 1 0.000001877 -0.000000047 0.000000420 46 1 -0.000002978 0.000001305 -0.000000294 47 1 -0.000002949 0.000003394 0.000000321 48 1 -0.000002352 0.000002565 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001875 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 0.000000035 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= -4.82D-11 DEPred=-9.37D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00192 0.00269 0.00282 0.00355 0.00654 Eigenvalues --- 0.00909 0.01171 0.01417 0.01691 0.01796 Eigenvalues --- 0.01828 0.01882 0.01942 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02296 Eigenvalues --- 0.02311 0.02312 0.02325 0.02388 0.02513 Eigenvalues --- 0.02668 0.02723 0.03784 0.03848 0.04611 Eigenvalues --- 0.04987 0.05071 0.05420 0.05452 0.05585 Eigenvalues --- 0.05710 0.05923 0.05984 0.06508 0.06842 Eigenvalues --- 0.07818 0.07977 0.08229 0.09629 0.12930 Eigenvalues --- 0.14789 0.15582 0.15912 0.15930 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16030 Eigenvalues --- 0.16060 0.16109 0.16213 0.16720 0.17496 Eigenvalues --- 0.19062 0.19403 0.21633 0.22045 0.22299 Eigenvalues --- 0.22899 0.22935 0.23356 0.23865 0.24314 Eigenvalues --- 0.24611 0.24891 0.24980 0.25003 0.25118 Eigenvalues --- 0.25383 0.25730 0.26019 0.26322 0.27398 Eigenvalues --- 0.29600 0.30435 0.30818 0.31553 0.32650 Eigenvalues --- 0.33709 0.34590 0.34886 0.34978 0.35053 Eigenvalues --- 0.35140 0.35263 0.35376 0.35867 0.35952 Eigenvalues --- 0.35989 0.36011 0.36039 0.36086 0.36215 Eigenvalues --- 0.36472 0.36512 0.36737 0.37304 0.38736 Eigenvalues --- 0.39448 0.40920 0.41746 0.42882 0.43307 Eigenvalues --- 0.43530 0.44023 0.46139 0.46218 0.47074 Eigenvalues --- 0.47289 0.47497 0.47885 0.48293 0.48552 Eigenvalues --- 0.48964 0.49760 0.50677 0.52016 0.52877 Eigenvalues --- 0.53564 0.53952 0.55124 0.56087 0.60894 Eigenvalues --- 0.63972 0.68545 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.65463516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92017135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -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 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.491934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099859 6.702094 2 9 0 -1.709378 11.024733 3.033171 3 9 0 2.316063 9.186785 -0.079991 4 8 0 1.179739 8.318083 4.482428 5 7 0 1.080707 11.283626 4.984209 6 7 0 2.361037 11.070254 5.349749 7 7 0 2.169843 13.016223 4.216803 8 7 0 -0.477955 7.325370 6.511303 9 7 0 3.571146 4.011285 12.033596 10 6 0 2.970058 12.136257 4.868208 11 6 0 0.988177 12.440472 4.307629 12 6 0 0.046256 10.312491 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255437 8.315253 4.392885 15 6 0 -1.255311 7.085037 3.484851 16 6 0 -1.424478 7.891937 5.821393 17 6 0 -2.169781 7.374166 8.069793 18 6 0 -0.875843 7.028301 7.794872 19 6 0 2.817522 4.523215 11.316908 20 6 0 0.070064 6.386974 8.713324 21 6 0 -0.202959 6.285395 10.081257 22 6 0 0.691542 5.673606 10.937467 23 6 0 1.888498 5.153215 10.435193 24 6 0 2.174735 5.253158 9.071230 25 6 0 1.270529 5.864654 8.222981 26 6 0 0.188454 9.632095 2.808213 27 6 0 1.219093 9.180647 1.990405 28 6 0 1.312091 9.638372 0.689196 29 6 0 0.412585 10.539319 0.150876 30 6 0 -0.617436 11.000287 0.958842 31 6 0 -0.707424 10.540672 2.257234 32 1 0 4.028789 12.286936 4.998431 33 1 0 0.053845 12.812388 3.921308 34 1 0 1.008407 7.866719 5.325727 35 1 0 -2.084544 8.968629 4.122035 36 1 0 -2.727049 7.230057 8.978988 37 1 0 -1.115704 6.699234 10.485772 38 1 0 0.474577 5.601437 11.993177 39 1 0 3.099623 4.850591 8.684537 40 1 0 1.485428 5.937071 7.167368 41 1 0 1.940670 8.479220 2.377257 42 1 0 0.521433 10.872233 -0.870348 43 1 0 -1.345856 11.710554 0.596868 44 1 0 -0.908403 10.830185 5.203838 45 1 0 0.195522 9.918146 6.240522 46 1 0 -0.401506 6.452380 3.719477 47 1 0 -2.168076 6.508982 3.625462 48 1 0 -1.191294 7.382881 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841145 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379988 3.414403 5.618627 3.009325 0.000000 6 N 6.192318 4.683683 5.747309 3.118038 1.348478 7 N 7.487609 4.518337 5.757466 4.808677 2.185640 8 N 2.551289 5.224853 7.397064 2.801742 4.519871 9 N 9.329231 12.572989 13.232537 9.015957 10.429913 10 C 7.357246 5.147812 5.797565 4.234680 2.076074 11 C 6.301015 3.302326 5.621474 4.130537 1.343359 12 C 3.965760 2.907141 5.890828 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436823 3.823411 15 C 3.753659 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959117 4.298881 17 C 1.712432 6.237482 9.477730 4.997944 5.947300 18 C 2.538715 6.272165 8.767029 4.106245 5.462207 19 C 8.172783 11.462237 12.324352 7.987082 9.424583 20 C 3.975968 7.545818 9.497676 4.781323 6.237379 21 C 4.689599 8.625900 10.863447 6.114782 7.253275 22 C 6.060855 9.842605 11.677580 6.992791 8.189325 23 C 6.749916 10.109864 11.270385 6.778948 8.243038 24 C 6.283561 9.211708 9.961839 5.607218 7.366626 25 C 4.971298 7.901923 9.003835 4.474293 6.315927 26 C 5.201629 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501669 4.067615 1.342959 4.018618 4.605165 29 C 7.736380 3.611921 2.346460 4.927956 4.935736 30 C 6.827421 2.344307 3.601858 4.779091 4.378076 31 C 5.525183 1.356578 4.054270 3.667802 3.344516 32 H 8.274110 6.195318 6.191505 4.912752 3.114164 33 H 6.218832 2.663353 5.854317 4.667041 2.126339 34 H 4.151498 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356680 6.088510 3.347930 4.015143 36 H 2.443601 7.126568 10.551155 6.055233 6.847531 37 H 4.412085 8.637341 11.384212 6.627961 7.490531 38 H 6.755336 10.698763 12.728204 8.018029 9.043246 39 H 7.106300 9.653210 9.809868 5.776433 7.691059 40 H 4.913039 7.292646 7.985913 3.601607 5.789269 41 H 6.503328 4.498079 2.584499 2.244265 3.924339 42 H 8.760329 4.498581 2.585749 5.967349 5.895581 43 H 7.261574 2.556965 4.498578 5.743262 5.031823 44 H 3.697470 2.321897 6.404436 3.345359 2.051927 45 H 3.620750 3.891051 6.706748 2.572893 2.055823 46 H 4.226039 4.804993 5.412773 2.561889 5.209361 47 H 3.540373 4.577469 6.403789 3.900653 5.932791 48 H 4.648137 3.726063 4.680295 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682916 0.000000 9 N 9.796286 12.006448 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849851 0.000000 11 C 2.201876 1.317602 5.759339 11.722350 2.081982 12 C 2.438211 3.586493 3.289165 9.915046 3.465775 13 C 3.204472 4.416956 2.956871 9.967441 4.226276 14 C 4.645913 5.819164 2.464150 10.010020 5.716713 15 C 5.695417 6.888134 3.133919 10.287064 6.729208 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448877 8.093866 2.300771 7.744607 7.703609 18 C 5.726553 7.611438 1.376269 6.844332 7.031894 19 C 8.870123 11.088830 6.465763 1.159165 9.978347 20 C 6.204459 8.280985 2.455567 5.378260 7.499943 21 C 7.201119 9.237210 3.728504 4.819447 8.454377 22 C 7.945666 10.063136 4.866927 3.500990 9.153873 23 C 7.816417 10.028679 5.071022 2.586543 8.995774 24 C 6.908164 9.155908 4.228954 3.502546 8.104010 25 C 6.045076 8.246403 2.849689 4.821681 7.312722 26 C 3.639757 4.166815 4.413384 11.320062 4.272204 27 C 4.019931 4.535682 5.173059 11.537770 4.481434 28 C 4.987117 4.958793 6.515456 12.863236 5.143192 29 C 5.577333 5.074916 7.181751 13.920875 5.598580 30 C 5.306248 4.737851 6.659901 13.749202 5.426203 31 C 4.388572 4.271642 5.337407 12.510648 4.784030 32 H 2.094071 2.144407 6.871437 10.871494 1.077299 33 H 3.224688 2.146233 6.090833 12.475578 3.139757 34 H 3.477474 5.394074 1.976846 8.150307 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335333 8.951965 3.340207 7.704439 8.568917 37 H 7.587639 9.486787 4.073717 5.620267 8.821093 38 H 8.809190 10.877728 5.824965 3.481229 9.984813 39 H 7.095810 9.354286 4.862771 3.484675 8.225696 40 H 5.515433 7.699912 2.492523 5.633742 6.776442 41 H 3.965587 4.901107 4.926606 10.764097 4.542950 42 H 6.489451 5.761342 8.250320 14.929338 6.365889 43 H 6.061429 5.212374 7.413746 14.637432 6.087091 44 H 3.281488 3.902383 3.765432 10.639989 4.106206 45 H 2.609652 4.194217 2.692467 8.935634 3.808058 46 H 5.622650 7.067050 2.926131 9.532339 6.707717 47 H 6.655166 7.842920 3.442539 10.482074 7.720819 48 H 5.889259 6.796278 4.133883 11.228922 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056488 4.643574 4.773654 3.904013 4.684180 18 C 6.702763 4.262981 4.240908 3.657027 4.327066 19 C 10.731238 8.840076 8.887358 8.883166 9.191954 20 C 7.543071 5.242813 5.253157 4.913390 5.438827 21 C 8.522825 6.303594 6.508253 6.130710 6.727514 22 C 9.478038 7.376847 7.568542 7.321241 7.830955 23 C 9.563562 7.551241 7.590094 7.509479 7.869099 24 C 8.703866 6.694757 6.549673 6.559680 6.806513 25 C 7.658400 5.494663 5.295513 5.201497 5.506276 26 C 3.282496 2.527399 1.516877 2.515965 3.004963 27 C 4.006158 3.633794 2.525196 3.555857 3.570382 28 C 4.588000 4.769670 3.793193 4.696824 4.574578 29 C 4.606982 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692162 4.707529 5.891259 34 H 4.685739 2.629678 1.919823 2.489250 3.020641 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922936 5.584487 5.823643 4.937168 5.689691 37 H 8.692386 6.476366 6.810631 6.305101 7.012932 38 H 10.300672 8.246690 8.533906 8.253616 8.808246 39 H 9.012315 7.143738 6.881423 7.027709 7.141074 40 H 7.121769 4.993737 4.564505 4.567915 4.731851 41 H 4.508336 3.890294 2.720842 3.782161 3.658525 42 H 5.430347 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043218 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713759 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305835 5.195898 4.257795 1.427379 2.791719 24 C 5.520772 4.937242 3.753165 2.447256 2.417287 25 C 4.140116 3.760030 2.478763 3.710126 1.397988 26 C 3.835225 6.192232 5.725316 10.266964 6.739078 27 C 4.829669 7.190744 6.535533 10.546578 7.370381 28 C 6.072750 8.468959 7.879731 11.890308 8.746477 29 C 6.522131 8.910446 8.509875 12.909590 9.522332 30 C 5.827311 8.131676 7.910421 12.690191 9.049161 31 C 4.498132 6.778723 6.559767 11.432967 7.716138 32 H 7.052049 8.484741 7.715487 10.082940 8.017573 33 H 5.477828 7.192266 7.023139 11.447411 8.015587 34 H 2.482992 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775386 5.690977 36 H 3.479251 1.076081 2.206761 6.598116 2.933463 37 H 4.824346 2.720949 2.721536 4.571227 2.155254 38 H 6.851549 5.052538 4.635228 2.666326 3.396783 39 H 6.157505 5.874773 4.619335 2.667608 3.396989 40 H 3.755091 4.029909 2.675846 4.581719 2.143747 41 H 4.850896 7.107877 6.276023 9.815101 6.929820 42 H 7.579454 9.970217 9.581975 13.932382 10.590942 43 H 6.471760 8.679154 8.599748 13.561372 9.809291 44 H 3.046475 4.663565 4.600961 9.540966 5.745957 45 H 2.627849 3.925904 3.451816 7.858108 4.312733 46 H 2.745331 4.785575 4.143130 8.473770 5.016489 47 H 2.699558 4.527761 4.395855 9.378582 5.559721 48 H 3.427598 5.714360 5.376024 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006738 7.895935 6.684625 27 C 8.710143 9.624321 9.379912 8.153312 7.059990 28 C 10.087053 11.005976 10.743990 9.499092 8.426185 29 C 10.820685 11.836533 11.702803 10.517670 9.367360 30 C 10.277181 11.386830 11.413552 10.326497 9.094331 31 C 8.920605 10.049471 10.131263 9.093689 7.833746 32 H 8.930918 9.494498 9.221127 8.336620 7.697494 33 H 8.978450 10.029723 10.220547 9.389453 8.261702 34 H 5.155876 6.033388 5.851863 4.713789 3.531438 35 H 6.800914 8.063122 8.378449 7.512703 6.140760 36 H 2.911772 4.236147 5.266599 5.286219 4.291445 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292142 9.094448 8.717531 7.434483 6.438752 42 H 11.895439 12.902680 12.743284 11.538734 10.407960 43 H 10.986000 12.145934 12.257747 11.220844 9.958796 44 H 6.703878 7.875572 8.210829 7.454240 6.206406 45 H 5.301595 6.350074 6.570083 5.804507 4.638597 46 H 6.367067 7.341704 7.213375 6.059406 4.839697 47 H 6.751960 7.895612 8.041537 7.077675 5.777226 48 H 7.782838 8.869971 8.853373 7.735711 6.466091 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741502 6.295227 6.289765 33 H 3.372145 4.275013 4.701501 4.417205 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235220 8.259366 9.530755 9.937005 9.109766 37 H 8.321503 9.153138 10.512165 11.130678 10.464689 38 H 10.034523 10.649906 12.032384 12.830691 12.332746 39 H 8.115964 8.191287 9.489131 10.602130 10.550908 40 H 5.859828 6.114955 7.463002 8.459482 8.282753 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613789 4.719064 5.486413 5.324584 47 H 3.996869 4.613471 5.525061 5.914065 5.448593 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917082 4.151684 0.000000 34 H 4.416984 5.363594 5.229075 0.000000 35 H 2.800939 7.010854 4.403122 3.497060 0.000000 36 H 7.760221 9.330498 8.029690 5.263581 5.198600 37 H 9.090223 9.370118 9.046031 5.700959 6.825390 38 H 10.980972 10.307996 10.831893 7.061966 8.935433 39 H 9.390466 8.351643 9.765005 4.975120 8.040538 40 H 7.078924 7.175915 7.736687 2.709748 5.586511 41 H 3.358034 5.072425 4.971977 3.152419 4.414309 42 H 3.376654 6.981798 5.190646 6.903738 5.944637 43 H 2.129093 6.970852 3.771618 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531452 2.453365 45 H 4.131516 4.674172 3.711531 2.388720 3.253963 46 H 4.352685 7.436751 6.379481 2.562859 3.053879 47 H 4.501119 8.583176 6.690096 3.850246 2.510662 48 H 3.199863 7.605617 5.764085 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269053 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300687 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181128 8.846343 10.143815 7.368304 5.441960 42 H 10.992156 12.208832 13.901574 11.584605 9.481033 43 H 9.604295 11.088585 13.057992 11.499207 9.193517 44 H 5.524505 6.708692 8.680298 7.995942 5.790376 45 H 4.823530 5.486607 7.197562 6.331439 4.286241 46 H 5.803049 6.808359 8.363357 6.282949 3.964091 47 H 5.430713 6.943164 8.821900 7.489536 5.120574 48 H 6.718808 8.075279 9.859765 7.988788 5.621810 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375710 6.438432 6.187962 4.650317 4.327082 47 H 4.724579 6.817897 6.074930 4.769784 4.903828 48 H 3.318896 5.105521 4.706292 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458744070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060338347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000008 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2354 2181. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000115 0.000003380 0.000000992 2 9 0.000002060 0.000003048 0.000001365 3 9 -0.000001092 -0.000000839 -0.000000531 4 8 -0.000000564 -0.000000712 -0.000000351 5 7 0.000003157 -0.000000779 0.000000349 6 7 0.000002907 -0.000002262 0.000000069 7 7 0.000004861 -0.000001823 0.000000550 8 7 -0.000001123 0.000000709 -0.000000038 9 7 -0.000003036 -0.000005441 -0.000002343 10 6 0.000003956 -0.000002959 0.000000019 11 6 0.000004069 -0.000000381 0.000000938 12 6 0.000001948 0.000000296 0.000000537 13 6 0.000000273 0.000000634 0.000000207 14 6 -0.000000594 0.000002118 0.000000508 15 6 -0.000002332 0.000002415 0.000000198 16 6 -0.000000433 0.000001855 0.000000504 17 6 -0.000000474 0.000002214 0.000000555 18 6 -0.000000900 0.000000794 -0.000000059 19 6 -0.000002598 -0.000004471 -0.000001889 20 6 -0.000001336 -0.000000559 -0.000000490 21 6 -0.000001009 -0.000000639 -0.000000408 22 6 -0.000001378 -0.000001896 -0.000000932 23 6 -0.000002224 -0.000003093 -0.000001458 24 6 -0.000002558 -0.000003078 -0.000001393 25 6 -0.000002150 -0.000001786 -0.000001012 26 6 0.000000394 0.000000867 0.000000379 27 6 -0.000000366 -0.000000123 -0.000000177 28 6 -0.000000441 0.000000155 0.000000069 29 6 0.000000581 0.000001303 0.000000461 30 6 0.000001367 0.000002289 0.000000936 31 6 0.000001198 0.000002074 0.000000918 32 1 0.000004193 -0.000004142 -0.000000283 33 1 0.000004406 0.000000736 0.000001236 34 1 -0.000000815 -0.000000760 -0.000000387 35 1 0.000000037 0.000003182 0.000000944 36 1 -0.000000313 0.000002650 0.000000717 37 1 -0.000000421 0.000000321 0.000000025 38 1 -0.000001164 -0.000001903 -0.000000825 39 1 -0.000003158 -0.000004038 -0.000001919 40 1 -0.000002398 -0.000001772 -0.000001079 41 1 -0.000001115 -0.000001035 -0.000000578 42 1 0.000000546 0.000001460 0.000000576 43 1 0.000002024 0.000003240 0.000001422 44 1 0.000002546 0.000001537 0.000001014 45 1 0.000001914 -0.000000040 0.000000422 46 1 -0.000002995 0.000001318 -0.000000292 47 1 -0.000002972 0.000003364 0.000000319 48 1 -0.000002364 0.000002572 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005441 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000037 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 1.46D-11 DEPred=-1.49D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00171 0.00212 0.00296 0.00351 0.00662 Eigenvalues --- 0.00912 0.01174 0.01424 0.01691 0.01801 Eigenvalues --- 0.01843 0.01887 0.01942 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02313 0.02325 0.02394 0.02524 Eigenvalues --- 0.02674 0.02737 0.03782 0.03852 0.04615 Eigenvalues --- 0.05017 0.05100 0.05427 0.05473 0.05586 Eigenvalues --- 0.05710 0.05875 0.06013 0.06512 0.06920 Eigenvalues --- 0.07828 0.08213 0.08399 0.09638 0.12939 Eigenvalues --- 0.14954 0.15563 0.15915 0.15931 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16032 Eigenvalues --- 0.16058 0.16106 0.16213 0.16709 0.17509 Eigenvalues --- 0.19071 0.19418 0.21711 0.22049 0.22259 Eigenvalues --- 0.22877 0.22952 0.23395 0.23868 0.24318 Eigenvalues --- 0.24605 0.24881 0.24981 0.25005 0.25129 Eigenvalues --- 0.25420 0.25762 0.26101 0.26427 0.27403 Eigenvalues --- 0.29591 0.30444 0.30821 0.31669 0.32598 Eigenvalues --- 0.33706 0.34639 0.34851 0.34975 0.35056 Eigenvalues --- 0.35147 0.35247 0.35381 0.35868 0.35952 Eigenvalues --- 0.35993 0.36013 0.36037 0.36086 0.36224 Eigenvalues --- 0.36472 0.36510 0.36715 0.37338 0.38688 Eigenvalues --- 0.39456 0.40948 0.41757 0.42889 0.43332 Eigenvalues --- 0.43531 0.44116 0.46150 0.46223 0.47132 Eigenvalues --- 0.47294 0.47478 0.47884 0.48300 0.48542 Eigenvalues --- 0.48954 0.49859 0.50624 0.52002 0.52973 Eigenvalues --- 0.53581 0.53939 0.55160 0.56075 0.60896 Eigenvalues --- 0.64098 0.68525 1.29082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.56162206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45436 0.54564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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0.00000 -0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.627359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099847 6.702090 2 9 0 -1.709372 11.024742 3.033177 3 9 0 2.316052 9.186778 -0.079998 4 8 0 1.179735 8.318075 4.482422 5 7 0 1.080717 11.283619 4.984207 6 7 0 2.361049 11.070240 5.349738 7 7 0 2.169856 13.016214 4.216802 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571152 4.011306 12.033604 10 6 0 2.970071 12.136241 4.868196 11 6 0 0.988187 12.440468 4.307633 12 6 0 0.046264 10.312487 5.238149 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255322 7.085042 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523231 11.316914 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202976 6.285367 10.081253 22 6 0 0.691527 5.673584 10.937464 23 6 0 1.888500 5.153226 10.435197 24 6 0 2.174752 5.253197 9.071240 25 6 0 1.270544 5.864688 8.222989 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028804 12.286915 4.998413 33 1 0 0.053854 12.812391 3.921321 34 1 0 1.008405 7.866713 5.325723 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230042 8.978983 37 1 0 -1.115736 6.699179 10.485763 38 1 0 0.474550 5.601392 11.993171 39 1 0 3.099654 4.850656 8.684552 40 1 0 1.485456 5.937125 7.167380 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521428 10.872236 -0.870348 43 1 0 -1.345853 11.710564 0.596875 44 1 0 -0.908394 10.830185 5.203843 45 1 0 0.195532 9.918140 6.240521 46 1 0 -0.401519 6.452381 3.719472 47 1 0 -2.168089 6.508990 3.625463 48 1 0 -1.191308 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380003 3.414401 5.618627 3.009326 0.000000 6 N 6.192334 4.683679 5.747302 3.118036 1.348478 7 N 7.487624 4.518334 5.757468 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519866 9 N 9.329232 12.572983 13.232541 9.015957 10.429899 10 C 7.357262 5.147807 5.797560 4.234681 2.076074 11 C 6.301029 3.302324 5.621479 4.130541 1.343359 12 C 3.965773 2.907141 5.890827 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947311 18 C 2.538716 6.272166 8.767031 4.106247 5.462210 19 C 8.172784 11.462231 12.324356 7.987082 9.424571 20 C 3.975968 7.545816 9.497679 4.781324 6.237377 21 C 4.689598 8.625907 10.863457 6.114793 7.253293 22 C 6.060854 9.842609 11.677589 6.992800 8.189337 23 C 6.749917 10.109860 11.270389 6.778948 8.243028 24 C 6.283562 9.211696 9.961836 5.607208 7.366596 25 C 4.971300 7.901911 9.003830 4.474282 6.315897 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274126 6.195312 6.191496 4.912752 3.114164 33 H 6.218843 2.663354 5.854328 4.667046 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847545 37 H 4.412085 8.637357 11.384227 6.627979 7.490568 38 H 6.755335 10.698772 12.728217 8.018042 9.043269 39 H 7.106301 9.653191 9.809858 5.776415 7.691012 40 H 4.913042 7.292626 7.985901 3.601581 5.789219 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697484 2.321897 6.404436 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540359 4.577470 6.403788 3.900653 5.932791 48 H 4.648129 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006431 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849836 0.000000 11 C 2.201876 1.317602 5.759334 11.722334 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204470 4.416957 2.956869 9.967438 4.226274 14 C 4.645912 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133925 10.287075 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093877 2.300771 7.744608 7.703623 18 C 5.726558 7.611440 1.376269 6.844333 7.031899 19 C 8.870112 11.088816 6.465763 1.159165 9.978335 20 C 6.204459 8.280982 2.455568 5.378261 7.499942 21 C 7.201143 9.237230 3.728506 4.819447 8.454402 22 C 7.945684 10.063150 4.866928 3.500990 9.153891 23 C 7.816409 10.028668 5.071023 2.586543 8.995765 24 C 6.908131 9.155874 4.228953 3.502546 8.103975 25 C 6.045043 8.246371 2.849688 4.821681 7.312689 26 C 3.639752 4.166816 4.413383 11.320061 4.272200 27 C 4.019925 4.535684 5.173059 11.537772 4.481430 28 C 4.987110 4.958794 6.515457 12.863238 5.143186 29 C 5.577326 5.074915 7.181752 13.920875 5.598573 30 C 5.306241 4.737848 6.659901 13.749199 5.426196 31 C 4.388566 4.271640 5.337407 12.510644 4.784025 32 H 2.094071 2.144407 6.871435 10.871479 1.077299 33 H 3.224688 2.146233 6.090828 12.475561 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335351 8.951978 3.340207 7.704441 8.568934 37 H 7.587685 9.486829 4.073721 5.620266 8.821141 38 H 8.809221 10.877755 5.824967 3.481229 9.984846 39 H 7.095755 9.354232 4.862769 3.484676 8.225638 40 H 5.515374 7.699858 2.492520 5.633741 6.776383 41 H 3.965582 4.901110 4.926607 10.764100 4.542947 42 H 6.489443 5.761341 8.250320 14.929338 6.365882 43 H 6.061423 5.212370 7.413745 14.637428 6.087084 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609654 4.194217 2.692461 8.935620 3.808059 46 H 5.622647 7.067051 2.926139 9.532353 6.707716 47 H 6.655164 7.842921 3.442545 10.482087 7.720818 48 H 5.889256 6.796278 4.133888 11.228934 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731223 8.840066 8.887355 8.883168 9.191964 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522841 6.303607 6.508262 6.130712 6.727514 22 C 9.478048 7.376854 7.568549 7.321243 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869108 24 C 8.703835 6.694733 6.549662 6.559680 6.806528 25 C 7.658370 5.494638 5.295501 5.201496 5.506290 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633793 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077285 2.825529 3.692166 4.707531 5.891263 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922947 5.584497 5.823647 4.937168 5.689686 37 H 8.692421 6.476395 6.810649 6.305106 7.012928 38 H 10.300693 8.246706 8.533917 8.253620 8.808246 39 H 9.012267 7.143702 6.881405 7.027708 7.141093 40 H 7.121720 4.993695 4.564482 4.567913 4.731872 41 H 4.508342 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522132 8.910448 8.509877 12.909590 9.522333 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778726 6.559769 11.432964 7.716138 32 H 7.052051 8.484757 7.715493 10.082928 8.017575 33 H 5.477829 7.192273 7.023138 11.447395 8.015581 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720946 2.721536 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619336 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046476 4.663573 4.600960 9.540954 5.745952 45 H 2.627852 3.925917 3.451818 7.858095 4.312729 46 H 2.745332 4.785572 4.143134 8.473783 5.016497 47 H 2.699557 4.527753 4.395855 9.378594 5.559726 48 H 3.427598 5.714356 5.376026 10.151399 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006737 7.895926 6.684616 27 C 8.710153 9.624330 9.379913 8.153306 7.059983 28 C 10.087062 11.005984 10.743992 9.499086 8.426179 29 C 10.820693 11.836540 11.702803 10.517663 9.367353 30 C 10.277189 11.386836 11.413551 10.326488 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930946 9.494519 9.221119 8.336583 7.697460 33 H 8.978461 10.029729 10.220534 9.389424 8.261675 34 H 5.155886 6.033396 5.851863 4.713780 3.531426 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717534 7.434478 6.438746 42 H 11.895448 12.902687 12.743284 11.538728 10.407953 43 H 10.986007 12.145939 12.257745 11.220834 9.958786 44 H 6.703888 7.875576 8.210819 7.454216 6.206382 45 H 5.301610 6.350082 6.570072 5.804478 4.638567 46 H 6.367069 7.341709 7.213387 6.059425 4.839715 47 H 6.751955 7.895611 8.041548 7.077695 5.777246 48 H 7.782839 8.869975 8.853383 7.735725 6.466104 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295218 6.289756 33 H 3.372153 4.275023 4.701512 4.417215 3.537031 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153154 10.512181 11.130693 10.464704 38 H 10.034534 10.649919 12.032397 12.830702 12.332757 39 H 8.115948 8.191274 9.489119 10.602117 10.550892 40 H 5.859809 6.114938 7.462987 8.459468 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330518 8.029697 5.263585 5.198599 37 H 9.090240 9.370170 9.046060 5.700975 6.825394 38 H 10.980983 10.308034 10.831909 7.061978 8.935435 39 H 9.390449 8.351580 9.764962 4.975103 8.040535 40 H 7.078905 7.175853 7.736644 2.709721 5.586508 41 H 3.358034 5.072420 4.971987 3.152420 4.414309 42 H 3.376654 6.981787 5.190656 6.903739 5.944638 43 H 2.129093 6.970843 3.771624 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388717 3.253963 46 H 4.352685 7.436749 6.379485 2.562862 3.053879 47 H 4.501120 8.583175 6.690099 3.850248 2.510662 48 H 3.199862 7.605614 5.764090 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846359 10.143828 7.368292 5.441944 42 H 10.992158 12.208848 13.901586 11.584592 9.481020 43 H 9.604298 11.088600 13.058002 11.499191 9.193500 44 H 5.524514 6.708717 8.680310 7.995908 5.790339 45 H 4.823544 5.486640 7.197579 6.331398 4.286193 46 H 5.803046 6.808356 8.363359 6.282973 3.964119 47 H 5.430703 6.943150 8.821894 7.489564 5.120605 48 H 6.718803 8.075277 9.859767 7.988806 5.621829 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458528895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060123187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000006 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2583 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000003391 0.000000988 2 9 0.000002102 0.000003000 0.000001333 3 9 -0.000001076 -0.000000844 -0.000000540 4 8 -0.000000581 -0.000000713 -0.000000340 5 7 0.000002997 -0.000000670 0.000000407 6 7 0.000002892 -0.000002357 0.000000014 7 7 0.000004745 -0.000001815 0.000000565 8 7 -0.000000975 0.000000667 -0.000000135 9 7 -0.000002942 -0.000005526 -0.000002263 10 6 0.000004030 -0.000002849 0.000000044 11 6 0.000004143 -0.000000494 0.000000846 12 6 0.000001979 0.000000384 0.000000571 13 6 0.000000289 0.000000675 0.000000194 14 6 -0.000000607 0.000002115 0.000000533 15 6 -0.000002346 0.000002377 0.000000160 16 6 -0.000000744 0.000002005 0.000000342 17 6 -0.000000461 0.000002227 0.000000515 18 6 -0.000001028 0.000000757 0.000000215 19 6 -0.000002825 -0.000004294 -0.000002090 20 6 -0.000001343 -0.000000551 -0.000000482 21 6 -0.000000982 -0.000000616 -0.000000358 22 6 -0.000001305 -0.000001902 -0.000000923 23 6 -0.000002174 -0.000003144 -0.000001377 24 6 -0.000002570 -0.000003125 -0.000001354 25 6 -0.000002095 -0.000001852 -0.000001002 26 6 0.000000337 0.000000924 0.000000304 27 6 -0.000000474 -0.000000086 -0.000000063 28 6 -0.000000356 0.000000128 -0.000000002 29 6 0.000000505 0.000001343 0.000000478 30 6 0.000001307 0.000002284 0.000001049 31 6 0.000001298 0.000001993 0.000000919 32 1 0.000004207 -0.000004156 -0.000000263 33 1 0.000004477 0.000000712 0.000001243 34 1 -0.000000791 -0.000000756 -0.000000394 35 1 0.000000076 0.000003141 0.000000958 36 1 -0.000000285 0.000002622 0.000000701 37 1 -0.000000400 0.000000371 0.000000014 38 1 -0.000001152 -0.000001867 -0.000000856 39 1 -0.000003190 -0.000004062 -0.000001929 40 1 -0.000002417 -0.000001798 -0.000001113 41 1 -0.000001095 -0.000001044 -0.000000572 42 1 0.000000560 0.000001462 0.000000547 43 1 0.000002031 0.000003234 0.000001409 44 1 0.000002612 0.000001497 0.000001037 45 1 0.000001889 -0.000000039 0.000000420 46 1 -0.000002996 0.000001312 -0.000000300 47 1 -0.000002957 0.000003379 0.000000319 48 1 -0.000002357 0.000002562 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005526 RMS 0.000001876 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 0.000000037 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= -1.14D-11 DEPred=-1.63D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00186 0.00275 0.00291 0.00364 0.00663 Eigenvalues --- 0.00911 0.01172 0.01418 0.01691 0.01799 Eigenvalues --- 0.01827 0.01883 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02236 0.02242 Eigenvalues --- 0.02253 0.02261 0.02270 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02325 0.02390 0.02511 Eigenvalues --- 0.02667 0.02711 0.03786 0.03851 0.04613 Eigenvalues --- 0.04995 0.05072 0.05412 0.05458 0.05585 Eigenvalues --- 0.05710 0.05871 0.05983 0.06513 0.06862 Eigenvalues --- 0.07826 0.08194 0.08253 0.09626 0.12928 Eigenvalues --- 0.14795 0.15573 0.15912 0.15932 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16060 0.16109 0.16211 0.16717 0.17534 Eigenvalues --- 0.19077 0.19405 0.21636 0.22046 0.22293 Eigenvalues --- 0.22902 0.22950 0.23391 0.23864 0.24313 Eigenvalues --- 0.24605 0.24895 0.24986 0.25005 0.25123 Eigenvalues --- 0.25408 0.25741 0.26069 0.26328 0.27442 Eigenvalues --- 0.29599 0.30443 0.30813 0.31502 0.32584 Eigenvalues --- 0.33711 0.34612 0.34867 0.34977 0.35059 Eigenvalues --- 0.35156 0.35253 0.35386 0.35867 0.35952 Eigenvalues --- 0.35984 0.36008 0.36038 0.36086 0.36218 Eigenvalues --- 0.36473 0.36515 0.36726 0.37328 0.38734 Eigenvalues --- 0.39441 0.40864 0.41731 0.42880 0.43288 Eigenvalues --- 0.43556 0.44042 0.46148 0.46271 0.47038 Eigenvalues --- 0.47297 0.47467 0.47773 0.48305 0.48526 Eigenvalues --- 0.48937 0.49719 0.50663 0.52093 0.52872 Eigenvalues --- 0.53609 0.53926 0.55133 0.56094 0.60902 Eigenvalues --- 0.63979 0.68523 1.29014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.19658970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85636708D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07667 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11884 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22532 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95283 -0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000029 0.000004 NO Predicted change in Energy=-1.069306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901347 8.099860 6.702092 2 9 0 -1.709379 11.024730 3.033171 3 9 0 2.316068 9.186791 -0.079989 4 8 0 1.179740 8.318083 4.482428 5 7 0 1.080703 11.283627 4.984210 6 7 0 2.361035 11.070257 5.349746 7 7 0 2.169833 13.016229 4.216807 8 7 0 -0.477954 7.325367 6.511301 9 7 0 3.571143 4.011281 12.033596 10 6 0 2.970052 12.136262 4.868206 11 6 0 0.988168 12.440475 4.307633 12 6 0 0.046255 10.312489 5.238149 13 6 0 0.063994 9.133626 4.235432 14 6 0 -1.255435 8.315250 4.392884 15 6 0 -1.255307 7.085034 3.484849 16 6 0 -1.424476 7.891935 5.821391 17 6 0 -2.169779 7.374168 8.069792 18 6 0 -0.875842 7.028301 7.794872 19 6 0 2.817520 4.523211 11.316908 20 6 0 0.070064 6.386974 8.713324 21 6 0 -0.202950 6.285412 10.081259 22 6 0 0.691550 5.673622 10.937469 23 6 0 1.888496 5.153213 10.435192 24 6 0 2.174725 5.253139 9.071227 25 6 0 1.270520 5.864636 8.222978 26 6 0 0.188455 9.632095 2.808213 27 6 0 1.219096 9.180650 1.990406 28 6 0 1.312095 9.638376 0.689197 29 6 0 0.412588 10.539322 0.150877 30 6 0 -0.617435 11.000288 0.958843 31 6 0 -0.707423 10.540671 2.257235 32 1 0 4.028783 12.286944 4.998428 33 1 0 0.053835 12.812389 3.921315 34 1 0 1.008409 7.866718 5.325727 35 1 0 -2.084543 8.968625 4.122032 36 1 0 -2.727047 7.230061 8.978988 37 1 0 -1.115688 6.699266 10.485776 38 1 0 0.474592 5.601466 11.993182 39 1 0 3.099607 4.850558 8.684533 40 1 0 1.485414 5.937040 7.167363 41 1 0 1.940674 8.479223 2.377258 42 1 0 0.521436 10.872237 -0.870346 43 1 0 -1.345856 11.710554 0.596869 44 1 0 -0.908405 10.830181 5.203839 45 1 0 0.195522 9.918144 6.240522 46 1 0 -0.401501 6.452378 3.719476 47 1 0 -2.168072 6.508979 3.625459 48 1 0 -1.191289 7.382878 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841141 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650786 4.215838 4.781375 0.000000 5 N 5.379983 3.414401 5.618626 3.009327 0.000000 6 N 6.192315 4.683680 5.747303 3.118038 1.348478 7 N 7.487603 4.518334 5.757467 4.808681 2.185639 8 N 2.551289 5.224853 7.397065 2.801743 4.519872 9 N 9.329230 12.572988 13.232539 9.015958 10.429917 10 C 7.357242 5.147808 5.797561 4.234683 2.076074 11 C 6.301008 3.302324 5.621477 4.130541 1.343359 12 C 3.965755 2.907141 5.890827 2.415276 1.441415 13 C 3.993286 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065317 5.789802 2.436823 3.823411 15 C 3.753661 3.991415 5.466277 2.906033 5.033210 16 C 1.732055 4.203540 7.105957 2.959117 4.298881 17 C 1.712432 6.237478 9.477730 4.997944 5.947295 18 C 2.538715 6.272163 8.767030 4.106244 5.462206 19 C 8.172783 11.462236 12.324354 7.987083 9.424586 20 C 3.975968 7.545816 9.497677 4.781323 6.237379 21 C 4.689599 8.625892 10.863444 6.114777 7.253264 22 C 6.060855 9.842599 11.677577 6.992787 8.189316 23 C 6.749916 10.109864 11.270387 6.778949 8.243041 24 C 6.283561 9.211713 9.961845 5.607224 7.366640 25 C 4.971298 7.901928 9.003841 4.474300 6.315941 26 C 5.201627 2.364701 3.614795 2.347822 2.873783 27 C 6.351862 3.614409 2.343058 2.637374 3.661220 28 C 7.501669 4.067615 1.342959 4.018618 4.605163 29 C 7.736379 3.611921 2.346460 4.927956 4.935734 30 C 6.827419 2.344306 3.601858 4.779091 4.378074 31 C 5.525181 1.356578 4.054270 3.667802 3.344514 32 H 8.274107 6.195314 6.191498 4.912754 3.114164 33 H 6.218823 2.663352 5.854323 4.667044 2.126339 34 H 4.151498 4.755547 5.716147 0.971719 3.434695 35 H 2.842294 2.356679 6.088510 3.347930 4.015142 36 H 2.443601 7.126564 10.551155 6.055232 6.847526 37 H 4.412086 8.637328 11.384205 6.627952 7.490509 38 H 6.755336 10.698754 12.728199 8.018022 9.043231 39 H 7.106299 9.653219 9.809877 5.776444 7.691082 40 H 4.913038 7.292656 7.985924 3.601622 5.789296 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760328 4.498581 2.585749 5.967349 5.895579 43 H 7.261571 2.556965 4.498578 5.743262 5.031820 44 H 3.697463 2.321897 6.404436 3.345359 2.051927 45 H 3.620746 3.891052 6.706747 2.572893 2.055823 46 H 4.226041 4.804993 5.412776 2.561889 5.209362 47 H 3.540377 4.577468 6.403791 3.900653 5.932791 48 H 4.648138 3.726063 4.680297 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840792 6.682917 0.000000 9 N 9.796293 12.006455 7.607503 0.000000 10 C 1.318768 1.356102 6.142737 10.849859 0.000000 11 C 2.201876 1.317602 5.759339 11.722353 2.081982 12 C 2.438211 3.586493 3.289165 9.915047 3.465775 13 C 3.204471 4.416958 2.956871 9.967441 4.226276 14 C 4.645913 5.819164 2.464150 10.010019 5.716713 15 C 5.695417 6.888136 3.133919 10.287063 6.729208 16 C 4.965308 6.461590 1.301107 8.866069 6.183426 17 C 6.448876 8.093861 2.300771 7.744607 7.703607 18 C 5.726554 7.611436 1.376269 6.844332 7.031894 19 C 8.870130 11.088836 6.465762 1.159165 9.978355 20 C 6.204462 8.280985 2.455567 5.378260 7.499945 21 C 7.201110 9.237197 3.728503 4.819447 8.454367 22 C 7.945659 10.063126 4.866926 3.500989 9.153865 23 C 7.816423 10.028683 5.071022 2.586543 8.995781 24 C 6.908183 9.155926 4.228955 3.502545 8.104031 25 C 6.045095 8.246420 2.849691 4.821680 7.312742 26 C 3.639753 4.166816 4.413384 11.320063 4.272201 27 C 4.019927 4.535684 5.173060 11.537772 4.481432 28 C 4.987111 4.958794 6.515457 12.863238 5.143187 29 C 5.577327 5.074915 7.181752 13.920876 5.598574 30 C 5.306242 4.737849 6.659901 13.749202 5.426197 31 C 4.388567 4.271641 5.337407 12.510648 4.784026 32 H 2.094071 2.144407 6.871441 10.871505 1.077299 33 H 3.224688 2.146233 6.090832 12.475579 3.139757 34 H 3.477476 5.394077 1.976846 8.150307 4.720845 35 H 5.068264 5.872971 3.315121 10.915809 6.011624 36 H 7.335331 8.951958 3.340207 7.704438 8.568913 37 H 7.587619 9.486761 4.073715 5.620266 8.821071 38 H 8.809176 10.877709 5.824963 3.481228 9.984797 39 H 7.095840 9.354316 4.862772 3.484675 8.225729 40 H 5.515466 7.699943 2.492525 5.633741 6.776476 41 H 3.965583 4.901110 4.926607 10.764098 4.542949 42 H 6.489444 5.761340 8.250320 14.929339 6.365883 43 H 6.061424 5.212371 7.413745 14.637432 6.087086 44 H 3.281488 3.902383 3.765430 10.639988 4.106206 45 H 2.609653 4.194217 2.692468 8.935634 3.808059 46 H 5.622650 7.067053 2.926131 9.532337 6.707719 47 H 6.655166 7.842921 3.442538 10.482073 7.720820 48 H 5.889257 6.796279 4.133882 11.228921 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891765 2.504517 1.499468 2.477727 17 C 7.056482 4.643570 4.773652 3.904013 4.684182 18 C 6.702760 4.262978 4.240907 3.657027 4.327067 19 C 10.731240 8.840076 8.887358 8.883165 9.191953 20 C 7.543070 5.242812 5.253156 4.913390 5.438828 21 C 8.522812 6.303584 6.508247 6.130708 6.727516 22 C 9.478028 7.376838 7.568538 7.321240 7.830957 23 C 9.563564 7.551241 7.590094 7.509479 7.869098 24 C 8.703881 6.694766 6.549678 6.559681 6.806510 25 C 7.658414 5.494672 5.295519 5.201498 5.506273 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633793 2.525196 3.555857 3.570383 28 C 4.588003 4.769669 3.793193 4.696825 4.574579 29 C 4.606983 5.105486 4.333715 5.071825 5.082258 30 C 3.983277 4.384748 3.832076 4.405577 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692164 4.707529 5.891260 34 H 4.685742 2.629678 1.919823 2.489250 3.020641 35 H 4.640015 2.755356 2.157845 1.089807 2.154425 36 H 7.922928 5.584482 5.823641 4.937168 5.689693 37 H 8.692361 6.476347 6.810621 6.305098 7.012937 38 H 10.300653 8.246677 8.533899 8.253614 8.808249 39 H 9.012339 7.143753 6.881432 7.027711 7.141069 40 H 7.121796 4.993756 4.564517 4.567917 4.731844 41 H 4.508341 3.890294 2.720842 3.782162 3.658527 42 H 5.430348 6.152465 5.413039 6.115312 6.038828 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665137 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172207 2.769835 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598853 5.685168 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713758 3.016588 2.496445 3.708829 1.398606 22 C 5.964288 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195898 4.257795 1.427378 2.791718 24 C 5.520773 4.937241 3.753165 2.447256 2.417287 25 C 4.140117 3.760028 2.478763 3.710125 1.397988 26 C 3.835225 6.192231 5.725315 10.266965 6.739078 27 C 4.829670 7.190743 6.535533 10.546579 7.370382 28 C 6.072750 8.468959 7.879732 11.890309 8.746477 29 C 6.522131 8.910445 8.509875 12.909590 9.522332 30 C 5.827311 8.131674 7.910420 12.690191 9.049160 31 C 4.498131 6.778720 6.559766 11.432967 7.716137 32 H 7.052050 8.484740 7.715489 10.082951 8.017578 33 H 5.477825 7.192258 7.023134 11.447411 8.015584 34 H 2.482992 4.227692 3.217145 7.095503 3.813915 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206761 6.598115 2.933462 37 H 4.824344 2.720951 2.721535 4.571227 2.155254 38 H 6.851548 5.052539 4.635228 2.666325 3.396783 39 H 6.157506 5.874771 4.619335 2.667607 3.396988 40 H 3.755092 4.029907 2.675846 4.581718 2.143747 41 H 4.850897 7.107877 6.276024 9.815102 6.929821 42 H 7.579454 9.970216 9.581974 13.932383 10.590942 43 H 6.471759 8.679152 8.599747 13.561372 9.809290 44 H 3.046472 4.663559 4.600957 9.540964 5.745954 45 H 2.627849 3.925900 3.451814 7.858108 4.312732 46 H 2.745332 4.785578 4.143131 8.473768 5.016490 47 H 2.699559 4.527765 4.395856 9.378581 5.559722 48 H 3.427598 5.714361 5.376024 10.151387 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015653 9.055795 9.006739 7.895940 6.684631 27 C 8.710139 9.624318 9.379913 8.153318 7.059996 28 C 10.087049 11.005973 10.743991 9.499098 8.426191 29 C 10.820680 11.836529 11.702804 10.517676 9.367366 30 C 10.277175 11.386825 11.413552 10.326503 9.094336 31 C 8.920599 10.049466 10.131263 9.093694 7.833751 32 H 8.930908 9.494491 9.221136 8.336644 7.697517 33 H 8.978435 10.029711 10.220546 9.389464 8.261713 34 H 5.155871 6.033384 5.851863 4.713795 3.531444 35 H 6.800912 8.063121 8.378448 7.512705 6.140762 36 H 2.911774 4.236148 5.266599 5.286217 4.291442 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292139 9.094445 8.717533 7.434489 6.438759 42 H 11.895435 12.902676 12.743284 11.538740 10.407965 43 H 10.985994 12.145929 12.257747 11.220849 9.958801 44 H 6.703867 7.875562 8.210827 7.454246 6.206413 45 H 5.301584 6.350065 6.570083 5.804516 4.638608 46 H 6.367070 7.341706 7.213374 6.059402 4.839693 47 H 6.751965 7.895616 8.041536 7.077670 5.777220 48 H 7.782840 8.869972 8.853373 7.735709 6.466088 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741496 6.295220 6.289759 33 H 3.372149 4.275018 4.701507 4.417210 3.537026 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707920 3.937361 4.875456 4.947001 4.035570 36 H 7.235219 8.259366 9.530754 9.937004 9.109764 37 H 8.321493 9.153130 10.512157 11.130668 10.464678 38 H 10.034516 10.649900 12.032378 12.830684 12.332738 39 H 8.115974 8.191297 9.489140 10.602140 10.550917 40 H 5.859840 6.114966 7.463013 8.459493 8.282763 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359918 3.613791 4.719066 5.486415 5.324585 47 H 3.996870 4.613473 5.525063 5.914067 5.448594 48 H 2.664277 3.040383 3.797228 4.216028 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917084 4.151684 0.000000 34 H 4.416984 5.363597 5.229078 0.000000 35 H 2.800938 7.010852 4.403120 3.497061 0.000000 36 H 7.760218 9.330496 8.029679 5.263581 5.198600 37 H 9.090212 9.370096 9.046005 5.700950 6.825386 38 H 10.980964 10.307981 10.831874 7.061961 8.935431 39 H 9.390475 8.351681 9.765026 4.975128 8.040540 40 H 7.078934 7.175952 7.736710 2.709763 5.586514 41 H 3.358034 5.072422 4.971982 3.152420 4.414309 42 H 3.376654 6.981789 5.190651 6.903739 5.944637 43 H 2.129093 6.970845 3.771620 6.532973 4.526655 44 H 2.967606 5.151716 2.549494 3.531452 2.453364 45 H 4.131516 4.674173 3.711530 2.388720 3.253964 46 H 4.352686 7.436752 6.379484 2.562859 3.053879 47 H 4.501119 8.583177 6.690096 3.850246 2.510662 48 H 3.199863 7.605616 5.764087 3.660757 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269059 0.000000 38 H 4.689155 2.450802 0.000000 39 H 6.300684 4.942763 4.289724 0.000000 40 H 4.764316 4.284692 4.941954 2.467360 0.000000 41 H 8.181129 8.846336 10.143810 7.368314 5.441972 42 H 10.992155 12.208823 13.901568 11.584615 9.481044 43 H 9.604292 11.088573 13.057984 11.499217 9.193527 44 H 5.524498 6.708672 8.680284 7.995954 5.790391 45 H 4.823526 5.486586 7.197547 6.331455 4.286262 46 H 5.803052 6.808364 8.363361 6.282943 3.964082 47 H 5.430717 6.943174 8.821907 7.489527 5.120561 48 H 6.718810 8.075282 9.859767 7.988784 5.621805 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375713 6.438434 6.187963 4.650316 4.327082 47 H 4.724580 6.817899 6.074930 4.769783 4.903829 48 H 3.318898 5.105522 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459596291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2061190558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000017 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3151 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2763 2677. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000214 0.000003426 0.000001015 2 9 0.000002016 0.000003062 0.000001394 3 9 -0.000001133 -0.000000827 -0.000000502 4 8 -0.000000495 -0.000000742 -0.000000346 5 7 0.000003112 -0.000000868 0.000000421 6 7 0.000002940 -0.000002237 0.000000060 7 7 0.000004912 -0.000001842 0.000000552 8 7 -0.000001179 0.000000702 -0.000000014 9 7 -0.000003054 -0.000005433 -0.000002364 10 6 0.000003902 -0.000002923 0.000000028 11 6 0.000004080 -0.000000424 0.000000857 12 6 0.000001965 0.000000319 0.000000543 13 6 0.000000194 0.000000662 0.000000279 14 6 -0.000000543 0.000002156 0.000000473 15 6 -0.000002354 0.000002407 0.000000202 16 6 -0.000000324 0.000001763 0.000000642 17 6 -0.000000459 0.000002203 0.000000571 18 6 -0.000000839 0.000000839 -0.000000195 19 6 -0.000002531 -0.000004510 -0.000001825 20 6 -0.000001367 -0.000000551 -0.000000518 21 6 -0.000001030 -0.000000629 -0.000000375 22 6 -0.000001473 -0.000001861 -0.000000919 23 6 -0.000002182 -0.000003120 -0.000001429 24 6 -0.000002585 -0.000003040 -0.000001498 25 6 -0.000002114 -0.000001803 -0.000001056 26 6 0.000000455 0.000000809 0.000000428 27 6 -0.000000310 -0.000000165 -0.000000202 28 6 -0.000000461 0.000000194 -0.000000004 29 6 0.000000628 0.000001261 0.000000481 30 6 0.000001381 0.000002296 0.000000907 31 6 0.000001154 0.000002138 0.000000844 32 1 0.000004191 -0.000004148 -0.000000281 33 1 0.000004394 0.000000798 0.000001239 34 1 -0.000000838 -0.000000750 -0.000000416 35 1 0.000000008 0.000003183 0.000000931 36 1 -0.000000324 0.000002641 0.000000733 37 1 -0.000000417 0.000000310 0.000000026 38 1 -0.000001176 -0.000001907 -0.000000804 39 1 -0.000003134 -0.000004037 -0.000001928 40 1 -0.000002398 -0.000001768 -0.000001049 41 1 -0.000001126 -0.000001026 -0.000000561 42 1 0.000000545 0.000001454 0.000000592 43 1 0.000002016 0.000003241 0.000001432 44 1 0.000002548 0.000001544 0.000001018 45 1 0.000001919 -0.000000060 0.000000401 46 1 -0.000002986 0.000001325 -0.000000287 47 1 -0.000002963 0.000003376 0.000000322 48 1 -0.000002352 0.000002561 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005433 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000050 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= 1.64D-11 DEPred=-1.07D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00177 0.00226 0.00301 0.00349 0.00660 Eigenvalues --- 0.00916 0.01174 0.01426 0.01691 0.01799 Eigenvalues --- 0.01848 0.01889 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02246 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02311 0.02313 0.02325 0.02397 0.02522 Eigenvalues --- 0.02673 0.02729 0.03784 0.03858 0.04618 Eigenvalues --- 0.05004 0.05097 0.05422 0.05476 0.05586 Eigenvalues --- 0.05710 0.05793 0.06002 0.06532 0.06912 Eigenvalues --- 0.07832 0.08151 0.08232 0.09633 0.12933 Eigenvalues --- 0.14922 0.15553 0.15915 0.15932 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16034 Eigenvalues --- 0.16061 0.16104 0.16213 0.16719 0.17517 Eigenvalues --- 0.19074 0.19433 0.21690 0.22047 0.22247 Eigenvalues --- 0.22867 0.22954 0.23386 0.23865 0.24312 Eigenvalues --- 0.24593 0.24884 0.24979 0.25005 0.25135 Eigenvalues --- 0.25396 0.25736 0.26094 0.26386 0.27424 Eigenvalues --- 0.29588 0.30435 0.30811 0.31699 0.32558 Eigenvalues --- 0.33712 0.34641 0.34840 0.34977 0.35057 Eigenvalues --- 0.35148 0.35244 0.35389 0.35867 0.35951 Eigenvalues --- 0.35992 0.36012 0.36035 0.36084 0.36224 Eigenvalues --- 0.36471 0.36512 0.36708 0.37321 0.38780 Eigenvalues --- 0.39402 0.40899 0.41739 0.42881 0.43307 Eigenvalues --- 0.43552 0.44142 0.46149 0.46248 0.47161 Eigenvalues --- 0.47294 0.47467 0.47865 0.48302 0.48495 Eigenvalues --- 0.48941 0.49879 0.50595 0.52062 0.52922 Eigenvalues --- 0.53598 0.53922 0.55163 0.56066 0.60885 Eigenvalues --- 0.64141 0.68504 1.29081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.13530324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77043466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.534485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901370 8.099813 6.702078 2 9 0 -1.709361 11.024756 3.033191 3 9 0 2.316033 9.186772 -0.080010 4 8 0 1.179729 8.318056 4.482410 5 7 0 1.080737 11.283603 4.984204 6 7 0 2.361072 11.070210 5.349715 7 7 0 2.169878 13.016199 4.216803 8 7 0 -0.477956 7.325380 6.511307 9 7 0 3.571163 4.011352 12.033625 10 6 0 2.970096 12.136211 4.868175 11 6 0 0.988205 12.440463 4.307648 12 6 0 0.046279 10.312476 5.238151 13 6 0 0.063992 9.133617 4.235428 14 6 0 -1.255446 8.315260 4.392887 15 6 0 -1.255346 7.085052 3.484843 16 6 0 -1.424483 7.891934 5.821392 17 6 0 -2.169800 7.374124 8.069779 18 6 0 -0.875853 7.028289 7.794869 19 6 0 2.817534 4.523267 11.316930 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203003 6.285327 10.081246 22 6 0 0.691504 5.673555 10.937462 23 6 0 1.888504 5.153250 10.435208 24 6 0 2.174780 5.253261 9.071259 25 6 0 1.270569 5.864740 8.223004 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219077 9.180635 1.990393 28 6 0 1.312073 9.638367 0.689187 29 6 0 0.412575 10.539330 0.150878 30 6 0 -0.617434 11.000307 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028832 12.286875 4.998376 33 1 0 0.053869 12.812396 3.921354 34 1 0 1.008403 7.866701 5.325716 35 1 0 -2.084547 8.968649 4.122049 36 1 0 -2.727075 7.230002 8.978967 37 1 0 -1.115786 6.699096 10.485748 38 1 0 0.474507 5.601331 11.993163 39 1 0 3.099703 4.850761 8.684581 40 1 0 1.485501 5.937209 7.167401 41 1 0 1.940648 8.479195 2.377235 42 1 0 0.521420 10.872249 -0.870344 43 1 0 -1.345847 11.710586 0.596890 44 1 0 -0.908375 10.830182 5.203852 45 1 0 0.195551 9.918126 6.240521 46 1 0 -0.401544 6.452384 3.719451 47 1 0 -2.168115 6.509005 3.625461 48 1 0 -1.191341 7.382904 2.439831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781373 0.000000 5 N 5.380036 3.414396 5.618623 3.009330 0.000000 6 N 6.192370 4.683671 5.747284 3.118035 1.348478 7 N 7.487656 4.518327 5.757471 4.808689 2.185639 8 N 2.551289 5.224847 7.397068 2.801740 4.519856 9 N 9.329233 12.572969 13.232553 9.015958 10.429870 10 C 7.357297 5.147797 5.797545 4.234683 2.076073 11 C 6.301058 3.302322 5.621492 4.130552 1.343359 12 C 3.965804 2.907139 5.890826 2.415277 1.441416 13 C 3.993305 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789802 2.436821 3.823411 15 C 3.753630 3.991414 5.466274 2.906034 5.033210 16 C 1.732056 4.203545 7.105957 2.959117 4.298887 17 C 1.712432 6.237493 9.477734 4.997956 5.947334 18 C 2.538716 6.272165 8.767035 4.106251 5.462214 19 C 8.172785 11.462219 12.324367 7.987083 9.424544 20 C 3.975968 7.545812 9.497686 4.781328 6.237370 21 C 4.689597 8.625913 10.863473 6.114810 7.253316 22 C 6.060854 9.842611 11.677606 6.992814 8.189348 23 C 6.749918 10.109850 11.270399 6.778950 8.243007 24 C 6.283564 9.211675 9.961837 5.607195 7.366544 25 C 4.971302 7.901892 9.003829 4.474266 6.315848 26 C 5.201641 2.364701 3.614795 2.347822 2.873780 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605160 29 C 7.736387 3.611922 2.346460 4.927956 4.935729 30 C 6.827433 2.344307 3.601858 4.779091 4.378068 31 C 5.525199 1.356578 4.054270 3.667801 3.344508 32 H 8.274163 6.195300 6.191472 4.912752 3.114164 33 H 6.218867 2.663357 5.854353 4.667059 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434688 35 H 2.842292 2.356682 6.088513 3.347929 4.015139 36 H 2.443599 7.126581 10.551159 6.055246 6.847572 37 H 4.412083 8.637376 11.384251 6.628008 7.490621 38 H 6.755333 10.698780 12.728240 8.018063 9.043297 39 H 7.106303 9.653161 9.809852 5.776390 7.690935 40 H 4.913046 7.292597 7.985888 3.601542 5.789138 41 H 6.503333 4.498079 2.584498 2.244265 3.924339 42 H 8.760335 4.498581 2.585749 5.967349 5.895574 43 H 7.261587 2.556965 4.498578 5.743262 5.031814 44 H 3.697516 2.321897 6.404436 3.345359 2.051926 45 H 3.620804 3.891051 6.706745 2.572894 2.055824 46 H 4.226016 4.804989 5.412764 2.561887 5.209361 47 H 3.540326 4.577471 6.403791 3.900652 5.932791 48 H 4.648108 3.726058 4.680301 3.266284 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682903 0.000000 9 N 9.796246 12.006396 7.607505 0.000000 10 C 1.318768 1.356102 6.142723 10.849806 0.000000 11 C 2.201876 1.317602 5.759324 11.722299 2.081982 12 C 2.438211 3.586494 3.289148 9.915011 3.465775 13 C 3.204466 4.416961 2.956865 9.967432 4.226272 14 C 4.645909 5.819165 2.464153 10.010027 5.716710 15 C 5.695412 6.888137 3.133940 10.287103 6.729204 16 C 4.965314 6.461596 1.301107 8.866071 6.183433 17 C 6.448922 8.093901 2.300771 7.744609 7.703653 18 C 5.726568 7.611445 1.376269 6.844333 7.031908 19 C 8.870089 11.088785 6.465765 1.159165 9.978309 20 C 6.204459 8.280975 2.455568 5.378261 7.499941 21 C 7.201179 9.237255 3.728509 4.819447 8.454438 22 C 7.945708 10.063164 4.866931 3.500989 9.153915 23 C 7.816392 10.028644 5.071024 2.586543 8.995746 24 C 6.908074 9.155816 4.228953 3.502546 8.103915 25 C 6.044990 8.246318 2.849687 4.821681 7.312634 26 C 3.639740 4.166817 4.413381 11.320058 4.272191 27 C 4.019911 4.535689 5.173060 11.537777 4.481420 28 C 4.987093 4.958796 6.515458 12.863245 5.143171 29 C 5.577309 5.074913 7.181752 13.920877 5.598556 30 C 5.306226 4.737843 6.659900 13.749195 5.426180 31 C 4.388554 4.271636 5.337404 12.510637 4.784012 32 H 2.094071 2.144406 6.871428 10.871451 1.077299 33 H 3.224688 2.146234 6.090816 12.475523 3.139757 34 H 3.477464 5.394074 1.976845 8.150307 4.720837 35 H 5.068259 5.872969 3.315120 10.915808 6.011619 36 H 7.335388 8.952007 3.340207 7.704442 8.568971 37 H 7.587755 9.486888 4.073726 5.620265 8.821212 38 H 8.809266 10.877789 5.824970 3.481228 9.984892 39 H 7.095665 9.354143 4.862768 3.484677 8.225542 40 H 5.515279 7.699772 2.492518 5.633741 6.776289 41 H 3.965570 4.901118 4.926610 10.764110 4.542941 42 H 6.489425 5.761337 8.250321 14.929342 6.365863 43 H 6.061408 5.212362 7.413743 14.637421 6.087068 44 H 3.281490 3.902381 3.765413 10.639948 4.106206 45 H 2.609658 4.194216 2.692447 8.935591 3.808062 46 H 5.622644 7.067053 2.926161 9.532393 6.707713 47 H 6.655162 7.842923 3.442559 10.482118 7.720816 48 H 5.889252 6.796281 4.133901 11.228966 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056515 4.643602 4.773666 3.904012 4.684168 18 C 6.702764 4.262983 4.240912 3.657030 4.327074 19 C 10.731192 8.840043 8.887351 8.883172 9.191991 20 C 7.543056 5.242801 5.253156 4.913394 5.438847 21 C 8.522858 6.303622 6.508274 6.130717 6.727520 22 C 9.478054 7.376860 7.568558 7.321248 7.830970 23 C 9.563525 7.551213 7.590088 7.509485 7.869132 24 C 8.703782 6.694692 6.549645 6.559684 6.806561 25 C 7.658320 5.494596 5.295483 5.201499 5.506322 26 C 3.282509 2.527398 1.516877 2.515965 3.004962 27 C 4.006176 3.633793 2.525196 3.555857 3.570381 28 C 4.588016 4.769668 3.793192 4.696825 4.574577 29 C 4.606994 5.105485 4.333715 5.071826 5.082255 30 C 3.983283 4.384746 3.832076 4.405578 4.702847 31 C 3.269319 3.083170 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825529 3.692176 4.707535 5.891270 34 H 4.685740 2.629670 1.919821 2.489253 3.020654 35 H 4.640015 2.755354 2.157844 1.089807 2.154425 36 H 7.922969 5.584519 5.823656 4.937166 5.689675 37 H 8.692468 6.476434 6.810673 6.305112 7.012925 38 H 10.300715 8.246724 8.533933 8.253625 8.808253 39 H 9.012189 7.143642 6.881378 7.027710 7.141134 40 H 7.121643 4.993629 4.564447 4.567914 4.731916 41 H 4.508357 3.890295 2.720843 3.782161 3.658526 42 H 5.430358 6.152464 5.413039 6.115313 6.038825 43 H 4.444125 5.043216 4.676256 5.093722 5.453809 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275130 1.087446 2.157118 2.843998 4.210128 46 H 6.175311 4.172207 2.769832 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804466 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257797 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890316 8.746483 29 C 6.522133 8.910453 8.509879 12.909592 9.522336 30 C 5.827314 8.131684 7.910424 12.690185 9.049161 31 C 4.498134 6.778732 6.559770 11.432958 7.716137 32 H 7.052057 8.484790 7.715505 10.082905 8.017577 33 H 5.477830 7.192283 7.023133 11.447361 8.015566 34 H 2.482995 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258444 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666325 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396988 40 H 3.755090 4.029918 2.675848 4.581718 2.143747 41 H 4.850897 7.107884 6.276031 9.815114 6.929830 42 H 7.579456 9.970222 9.581979 13.932386 10.590947 43 H 6.471763 8.679162 8.599750 13.561363 9.809289 44 H 3.046477 4.663589 4.600958 9.540928 5.745940 45 H 2.627857 3.925941 3.451820 7.858068 4.312718 46 H 2.745335 4.785570 4.143147 8.473821 5.016521 47 H 2.699555 4.527736 4.395858 9.378622 5.559739 48 H 3.427597 5.714347 5.376032 10.151428 6.476091 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624344 9.379918 8.153300 7.059975 28 C 10.087077 11.005998 10.743998 9.499082 8.426173 29 C 10.820706 11.836552 11.702806 10.517656 9.367345 30 C 10.277199 11.386844 11.413548 10.326476 9.094309 31 C 8.920623 10.049483 10.131257 9.093664 7.833720 32 H 8.930989 9.494551 9.221103 8.336522 7.697405 33 H 8.978469 10.029727 10.220505 9.389372 8.261627 34 H 5.155901 6.033408 5.851864 4.713767 3.531410 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292170 9.094475 8.717543 7.434476 6.438742 42 H 11.895460 12.902699 12.743288 11.538722 10.407946 43 H 10.986016 12.145945 12.257740 11.220820 9.958773 44 H 6.703897 7.875576 8.210796 7.454175 6.206342 45 H 5.301627 6.350088 6.570049 5.804429 4.638517 46 H 6.367084 7.341731 7.213422 6.059471 4.839760 47 H 6.751952 7.895616 8.041573 7.077737 5.777285 48 H 7.782847 8.869990 8.853410 7.735761 6.466136 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156862 5.156685 5.741471 6.295194 6.289736 33 H 3.372170 4.275045 4.701536 4.417238 3.537049 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707922 3.937363 4.875458 4.947004 4.035573 36 H 7.235230 8.259374 9.530761 9.937012 9.109775 37 H 8.321543 9.153179 10.512204 11.130715 10.464725 38 H 10.034550 10.649939 12.032416 12.830719 12.332770 39 H 8.115926 8.191259 9.489106 10.602102 10.550871 40 H 5.859782 6.114917 7.462970 8.459449 8.282714 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359911 3.613781 4.719055 5.486404 5.324576 47 H 3.996870 4.613473 5.525063 5.914068 5.448596 48 H 2.664278 3.040386 3.797229 4.216026 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744132 0.000000 33 H 2.917103 4.151684 0.000000 34 H 4.416984 5.363588 5.229079 0.000000 35 H 2.800941 7.010846 4.403123 3.497061 0.000000 36 H 7.760231 9.330560 8.029710 5.263594 5.198595 37 H 9.090260 9.370252 9.046094 5.701001 6.825396 38 H 10.980995 10.308091 10.831920 7.061996 8.935436 39 H 9.390425 8.351477 9.764891 4.975079 8.040532 40 H 7.078879 7.175755 7.736575 2.709681 5.586505 41 H 3.358035 5.072407 4.972008 3.152423 4.414310 42 H 3.376654 6.981761 5.190679 6.903740 5.944640 43 H 2.129093 6.970822 3.771638 6.532973 4.526659 44 H 2.967605 5.151717 2.549488 3.531445 2.453361 45 H 4.131515 4.674177 3.711524 2.388711 3.253963 46 H 4.352679 7.436744 6.379493 2.562875 3.053879 47 H 4.501122 8.583171 6.690106 3.850256 2.510664 48 H 3.199860 7.605609 5.764100 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941952 2.467358 0.000000 41 H 8.181136 8.846385 10.143852 7.368281 5.441925 42 H 10.992162 12.208869 13.901603 11.584579 9.481003 43 H 9.604303 11.088619 13.058013 11.499168 9.193478 44 H 5.524533 6.708749 8.680321 7.995852 5.790281 45 H 4.823572 5.486685 7.197598 6.331329 4.286115 46 H 5.803042 6.808361 8.363376 6.283028 3.964178 47 H 5.430682 6.943131 8.821890 7.489618 5.120664 48 H 6.718792 8.075276 9.859776 7.988850 5.621872 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181987 6.118773 1.767818 0.000000 46 H 3.375703 6.438423 6.187955 4.650316 4.327087 47 H 4.724580 6.817900 6.074933 4.769783 4.903831 48 H 3.318905 5.105520 4.706287 4.427596 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457363514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058957874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000009 -0.000024 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3537 3346. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000008 0.000003646 0.000001065 2 9 0.000002076 0.000002993 0.000001374 3 9 -0.000001183 -0.000000819 -0.000000475 4 8 -0.000000414 -0.000000761 -0.000000242 5 7 0.000002569 -0.000000639 0.000000934 6 7 0.000003114 -0.000002582 -0.000000398 7 7 0.000004525 -0.000001808 0.000000798 8 7 -0.000000980 0.000000669 -0.000000002 9 7 -0.000002935 -0.000005550 -0.000002263 10 6 0.000003997 -0.000002612 0.000000172 11 6 0.000004378 -0.000000823 0.000000166 12 6 0.000002004 0.000000549 0.000000638 13 6 0.000000221 0.000000758 0.000000382 14 6 -0.000000483 0.000002224 0.000000462 15 6 -0.000002406 0.000002342 0.000000147 16 6 -0.000000913 0.000001844 0.000000400 17 6 -0.000000382 0.000002073 0.000000540 18 6 -0.000000925 0.000000847 0.000000126 19 6 -0.000002751 -0.000004321 -0.000002028 20 6 -0.000001476 -0.000000505 -0.000000479 21 6 -0.000000968 -0.000000593 -0.000000326 22 6 -0.000001554 -0.000001788 -0.000000892 23 6 -0.000002124 -0.000003168 -0.000001329 24 6 -0.000002672 -0.000003027 -0.000001676 25 6 -0.000001958 -0.000001971 -0.000001016 26 6 0.000000397 0.000000901 0.000000309 27 6 -0.000000430 -0.000000182 0.000000012 28 6 -0.000000292 0.000000183 -0.000000314 29 6 0.000000560 0.000001303 0.000000550 30 6 0.000001283 0.000002294 0.000001143 31 6 0.000001230 0.000002060 0.000000685 32 1 0.000004236 -0.000004179 -0.000000235 33 1 0.000004579 0.000000825 0.000001309 34 1 -0.000000819 -0.000000737 -0.000000498 35 1 0.000000025 0.000003101 0.000000934 36 1 -0.000000283 0.000002530 0.000000719 37 1 -0.000000374 0.000000377 0.000000023 38 1 -0.000001169 -0.000001878 -0.000000804 39 1 -0.000003116 -0.000004077 -0.000001935 40 1 -0.000002406 -0.000001804 -0.000001072 41 1 -0.000001128 -0.000001021 -0.000000514 42 1 0.000000584 0.000001449 0.000000544 43 1 0.000002021 0.000003231 0.000001430 44 1 0.000002641 0.000001463 0.000001065 45 1 0.000001893 -0.000000104 0.000000384 46 1 -0.000002971 0.000001324 -0.000000301 47 1 -0.000002909 0.000003444 0.000000333 48 1 -0.000002301 0.000002518 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005550 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000067 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= 4.09D-11 DEPred=-3.53D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00195 0.00260 0.00281 0.00357 0.00675 Eigenvalues --- 0.00914 0.01174 0.01422 0.01692 0.01800 Eigenvalues --- 0.01844 0.01885 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02296 Eigenvalues --- 0.02311 0.02313 0.02326 0.02396 0.02514 Eigenvalues --- 0.02669 0.02712 0.03786 0.03857 0.04617 Eigenvalues --- 0.04994 0.05081 0.05420 0.05462 0.05585 Eigenvalues --- 0.05710 0.05921 0.05989 0.06543 0.06877 Eigenvalues --- 0.07814 0.08165 0.08229 0.09633 0.12930 Eigenvalues --- 0.14819 0.15561 0.15915 0.15932 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16035 Eigenvalues --- 0.16062 0.16109 0.16211 0.16724 0.17562 Eigenvalues --- 0.19102 0.19421 0.21657 0.22046 0.22282 Eigenvalues --- 0.22896 0.22950 0.23365 0.23863 0.24316 Eigenvalues --- 0.24611 0.24900 0.24982 0.25006 0.25132 Eigenvalues --- 0.25375 0.25735 0.26059 0.26362 0.27519 Eigenvalues --- 0.29599 0.30418 0.30806 0.31612 0.32535 Eigenvalues --- 0.33737 0.34633 0.34871 0.34981 0.35060 Eigenvalues --- 0.35175 0.35257 0.35390 0.35867 0.35952 Eigenvalues --- 0.35989 0.36010 0.36036 0.36084 0.36224 Eigenvalues --- 0.36473 0.36517 0.36721 0.37346 0.38813 Eigenvalues --- 0.39406 0.40869 0.41715 0.42870 0.43277 Eigenvalues --- 0.43552 0.44079 0.46150 0.46259 0.47140 Eigenvalues --- 0.47295 0.47487 0.47887 0.48307 0.48455 Eigenvalues --- 0.48937 0.49837 0.50647 0.52030 0.52910 Eigenvalues --- 0.53599 0.53935 0.55119 0.56079 0.60890 Eigenvalues --- 0.64005 0.68540 1.29025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.14889899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94836743D-03 Quartic linear search produced a step of -0.78285. Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85708 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 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-0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13377 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.151789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099859 6.702094 2 9 0 -1.709377 11.024737 3.033172 3 9 0 2.316058 9.186782 -0.079994 4 8 0 1.179738 8.318083 4.482426 5 7 0 1.080710 11.283625 4.984209 6 7 0 2.361040 11.070251 5.349751 7 7 0 2.169850 13.016218 4.216802 8 7 0 -0.477955 7.325371 6.511303 9 7 0 3.571147 4.011290 12.033597 10 6 0 2.970062 12.136252 4.868208 11 6 0 0.988182 12.440470 4.307628 12 6 0 0.046257 10.312491 5.238148 13 6 0 0.063992 9.133628 4.235432 14 6 0 -1.255437 8.315254 4.392886 15 6 0 -1.255312 7.085038 3.484852 16 6 0 -1.424478 7.891938 5.821394 17 6 0 -2.169782 7.374165 8.069793 18 6 0 -0.875844 7.028301 7.794873 19 6 0 2.817523 4.523218 11.316909 20 6 0 0.070063 6.386974 8.713325 21 6 0 -0.202965 6.285384 10.081255 22 6 0 0.691537 5.673597 10.937465 23 6 0 1.888498 5.153217 10.435193 24 6 0 2.174740 5.253171 9.071233 25 6 0 1.270534 5.864665 8.222984 26 6 0 0.188452 9.632096 2.808212 27 6 0 1.219090 9.180646 1.990403 28 6 0 1.312087 9.638370 0.689194 29 6 0 0.412582 10.539318 0.150875 30 6 0 -0.617437 11.000289 0.958842 31 6 0 -0.707425 10.540674 2.257234 32 1 0 4.028793 12.286929 4.998431 33 1 0 0.053851 12.812388 3.921306 34 1 0 1.008406 7.866718 5.325725 35 1 0 -2.084545 8.968629 4.122035 36 1 0 -2.727051 7.230057 8.978988 37 1 0 -1.115715 6.699214 10.485769 38 1 0 0.474568 5.601419 11.993174 39 1 0 3.099633 4.850613 8.684542 40 1 0 1.485438 5.937090 7.167372 41 1 0 1.940667 8.479218 2.377255 42 1 0 0.521429 10.872232 -0.870349 43 1 0 -1.345857 11.710556 0.596868 44 1 0 -0.908401 10.830187 5.203838 45 1 0 0.195524 9.918145 6.240521 46 1 0 -0.401507 6.452380 3.719480 47 1 0 -2.168077 6.508983 3.625463 48 1 0 -1.191293 7.382880 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841146 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379990 3.414404 5.618629 3.009324 0.000000 6 N 6.192318 4.683685 5.747313 3.118037 1.348478 7 N 7.487612 4.518338 5.757466 4.808674 2.185639 8 N 2.551289 5.224855 7.397064 2.801743 4.519870 9 N 9.329231 12.572989 13.232538 9.015958 10.429909 10 C 7.357247 5.147813 5.797568 4.234678 2.076074 11 C 6.301018 3.302327 5.621474 4.130535 1.343359 12 C 3.965762 2.907141 5.890828 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065320 5.789801 2.436822 3.823411 15 C 3.753658 3.991418 5.466273 2.906032 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298881 17 C 1.712432 6.237483 9.477730 4.997946 5.947302 18 C 2.538715 6.272166 8.767029 4.106246 5.462208 19 C 8.172784 11.462237 12.324353 7.987083 9.424580 20 C 3.975968 7.545819 9.497677 4.781324 6.237379 21 C 4.689599 8.625904 10.863451 6.114787 7.253282 22 C 6.060855 9.842609 11.677583 6.992795 8.189330 23 C 6.749917 10.109865 11.270386 6.778949 8.243036 24 C 6.283562 9.211706 9.961838 5.607215 7.366617 25 C 4.971299 7.901921 9.003833 4.474290 6.315918 26 C 5.201629 2.364701 3.614795 2.347822 2.873784 27 C 6.351862 3.614409 2.343058 2.637374 3.661221 28 C 7.501669 4.067615 1.342959 4.018617 4.605166 29 C 7.736380 3.611922 2.346460 4.927956 4.935738 30 C 6.827422 2.344307 3.601858 4.779091 4.378078 31 C 5.525184 1.356578 4.054270 3.667802 3.344517 32 H 8.274111 6.195319 6.191509 4.912750 3.114164 33 H 6.218836 2.663354 5.854315 4.667039 2.126339 34 H 4.151498 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356683 6.088509 3.347930 4.015145 36 H 2.443600 7.126569 10.551155 6.055234 6.847533 37 H 4.412086 8.637349 11.384217 6.627969 7.490545 38 H 6.755336 10.698768 12.728209 8.018034 9.043255 39 H 7.106300 9.653205 9.809864 5.776428 7.691044 40 H 4.913040 7.292641 7.985909 3.601599 5.789252 41 H 6.503328 4.498079 2.584499 2.244265 3.924339 42 H 8.760329 4.498581 2.585749 5.967349 5.895583 43 H 7.261575 2.556965 4.498578 5.743262 5.031824 44 H 3.697473 2.321897 6.404436 3.345359 2.051927 45 H 3.620752 3.891051 6.706748 2.572892 2.055823 46 H 4.226037 4.804996 5.412773 2.561888 5.209360 47 H 3.540372 4.577471 6.403786 3.900653 5.932791 48 H 4.648136 3.726067 4.680291 3.266275 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682915 0.000000 9 N 9.796280 12.006443 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849844 0.000000 11 C 2.201876 1.317602 5.759338 11.722346 2.081982 12 C 2.438211 3.586493 3.289165 9.915045 3.465775 13 C 3.204473 4.416955 2.956872 9.967441 4.226275 14 C 4.645913 5.819164 2.464150 10.010020 5.716712 15 C 5.695416 6.888133 3.133919 10.287063 6.729206 16 C 4.965306 6.461591 1.301107 8.866069 6.183425 17 C 6.448878 8.093868 2.300771 7.744608 7.703610 18 C 5.726552 7.611438 1.376269 6.844332 7.031893 19 C 8.870118 11.088826 6.465762 1.159165 9.978341 20 C 6.204457 8.280984 2.455567 5.378260 7.499941 21 C 7.201125 9.237217 3.728505 4.819447 8.454384 22 C 7.945670 10.063142 4.866927 3.500989 9.153878 23 C 7.816413 10.028675 5.071022 2.586543 8.995770 24 C 6.908152 9.155896 4.228953 3.502546 8.103996 25 C 6.045064 8.246391 2.849688 4.821680 7.312709 26 C 3.639759 4.166815 4.413384 11.320063 4.272204 27 C 4.019934 4.535682 5.173059 11.537771 4.481436 28 C 4.987121 4.958793 6.515457 12.863237 5.143194 29 C 5.577337 5.074917 7.181752 13.920876 5.598583 30 C 5.306251 4.737852 6.659902 13.749202 5.426205 31 C 4.388574 4.271643 5.337408 12.510648 4.784032 32 H 2.094071 2.144406 6.871435 10.871486 1.077299 33 H 3.224688 2.146233 6.090834 12.475575 3.139757 34 H 3.477473 5.394072 1.976846 8.150308 4.720840 35 H 5.068266 5.872975 3.315122 10.915809 6.011627 36 H 7.335333 8.951967 3.340207 7.704440 8.568918 37 H 7.587653 9.486803 4.073719 5.620266 8.821108 38 H 8.809199 10.877739 5.824965 3.481228 9.984823 39 H 7.095791 9.354266 4.862770 3.484676 8.225674 40 H 5.515412 7.699892 2.492521 5.633741 6.776420 41 H 3.965590 4.901105 4.926607 10.764098 4.542951 42 H 6.489455 5.761343 8.250320 14.929339 6.365892 43 H 6.061433 5.212376 7.413747 14.637432 6.087094 44 H 3.281488 3.902384 3.765433 10.639987 4.106206 45 H 2.609651 4.194217 2.692466 8.935632 3.808058 46 H 5.622649 7.067048 2.926130 9.532337 6.707715 47 H 6.655165 7.842920 3.442539 10.482075 7.720818 48 H 5.889258 6.796276 4.133882 11.228921 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056491 4.643576 4.773655 3.904013 4.684178 18 C 6.702764 4.262982 4.240909 3.657028 4.327065 19 C 10.731234 8.840075 8.887358 8.883166 9.191954 20 C 7.543071 5.242814 5.253158 4.913390 5.438826 21 C 8.522833 6.303601 6.508257 6.130711 6.727511 22 C 9.478044 7.376852 7.568546 7.321242 7.830953 23 C 9.563560 7.551240 7.590095 7.509479 7.869098 24 C 8.703857 6.694751 6.549670 6.559680 6.806514 25 C 7.658390 5.494656 5.295510 5.201496 5.506277 26 C 3.282496 2.527399 1.516877 2.515965 3.004963 27 C 4.006158 3.633794 2.525196 3.555856 3.570380 28 C 4.588000 4.769670 3.793192 4.696824 4.574577 29 C 4.606982 5.105487 4.333715 5.071825 5.082257 30 C 3.983278 4.384749 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132702 3.707917 32 H 3.121875 4.451569 5.123000 6.638071 7.567850 33 H 1.077285 2.825529 3.692161 4.707530 5.891260 34 H 4.685738 2.629678 1.919823 2.489249 3.020638 35 H 4.640019 2.755357 2.157845 1.089807 2.154425 36 H 7.922939 5.584489 5.823644 4.937168 5.689690 37 H 8.692401 6.476378 6.810639 6.305104 7.012930 38 H 10.300682 8.246698 8.533912 8.253617 8.808243 39 H 9.012299 7.143727 6.881418 7.027708 7.141076 40 H 7.121752 4.993724 4.564498 4.567913 4.731854 41 H 4.508335 3.890295 2.720842 3.782160 3.658523 42 H 5.430348 6.152467 5.413039 6.115312 6.038827 43 H 4.444125 5.043218 4.676257 5.093722 5.453812 44 H 2.644472 1.086535 2.182126 2.665140 4.135385 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175303 4.172206 2.769835 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236117 2.804462 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192233 5.725317 10.266965 6.739079 27 C 4.829669 7.190744 6.535534 10.546579 7.370383 28 C 6.072750 8.468959 7.879732 11.890309 8.746478 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131676 7.910422 12.690191 9.049162 31 C 4.498133 6.778724 6.559769 11.432967 7.716139 32 H 7.052048 8.484742 7.715486 10.082933 8.017571 33 H 5.477829 7.192270 7.023141 11.447408 8.015588 34 H 2.482991 4.227694 3.217147 7.095504 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029911 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815102 6.929822 42 H 7.579454 9.970217 9.581975 13.932383 10.590943 43 H 6.471761 8.679155 8.599749 13.561373 9.809292 44 H 3.046476 4.663568 4.600963 9.540965 5.745958 45 H 2.627849 3.925906 3.451817 7.858106 4.312733 46 H 2.745330 4.785572 4.143128 8.473768 5.016487 47 H 2.699558 4.527760 4.395855 9.378583 5.559721 48 H 3.427598 5.714359 5.376023 10.151386 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015662 9.055803 9.006739 7.895933 6.684623 27 C 8.710147 9.624325 9.379913 8.153311 7.059988 28 C 10.087057 11.005979 10.743991 9.499090 8.426183 29 C 10.820689 11.836537 11.702804 10.517668 9.367358 30 C 10.277185 11.386834 11.413553 10.326495 9.094329 31 C 8.920609 10.049475 10.131264 9.093687 7.833744 32 H 8.930924 9.494502 9.221122 8.336605 7.697480 33 H 8.978458 10.029729 10.220545 9.389445 8.261694 34 H 5.155880 6.033392 5.851864 4.713787 3.531435 35 H 6.800916 8.063123 8.378449 7.512703 6.140759 36 H 2.911771 4.236147 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292146 9.094451 8.717533 7.434481 6.438751 42 H 11.895443 12.902683 12.743285 11.538732 10.407958 43 H 10.986004 12.145938 12.257748 11.220841 9.958794 44 H 6.703885 7.875577 8.210829 7.454235 6.206400 45 H 5.301602 6.350080 6.570082 5.804500 4.638589 46 H 6.367063 7.341700 7.213373 6.059407 4.839697 47 H 6.751957 7.895609 8.041538 7.077679 5.777230 48 H 7.782836 8.869969 8.853372 7.735711 6.466091 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156881 5.156710 5.741505 6.295231 6.289768 33 H 3.372144 4.275011 4.701500 4.417204 3.537022 34 H 3.182256 3.590984 4.972765 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235221 8.259367 9.530755 9.937006 9.109767 37 H 8.321510 9.153145 10.512171 11.130684 10.464696 38 H 10.034528 10.649911 12.032389 12.830696 12.332752 39 H 8.115960 8.191283 9.489127 10.602126 10.550903 40 H 5.859822 6.114949 7.462997 8.459478 8.282748 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359919 3.613790 4.719065 5.486415 5.324586 47 H 3.996869 4.613469 5.525059 5.914065 5.448593 48 H 2.664276 3.040378 3.797223 4.216026 3.950735 31 32 33 34 35 31 C 0.000000 32 H 5.744156 0.000000 33 H 2.917081 4.151684 0.000000 34 H 4.416984 5.363593 5.229075 0.000000 35 H 2.800940 7.010855 4.403125 3.497059 0.000000 36 H 7.760222 9.330499 8.029693 5.263582 5.198599 37 H 9.090231 9.370133 9.046046 5.700966 6.825393 38 H 10.980978 10.308006 10.831903 7.061972 8.935435 39 H 9.390461 8.351619 9.764992 4.975115 8.040536 40 H 7.078918 7.175891 7.736673 2.709739 5.586509 41 H 3.358034 5.072426 4.971975 3.152419 4.414308 42 H 3.376654 6.981802 5.190646 6.903738 5.944637 43 H 2.129093 6.970856 3.771618 6.532973 4.526657 44 H 2.967606 5.151716 2.549497 3.531453 2.453367 45 H 4.131517 4.674171 3.711532 2.388720 3.253963 46 H 4.352688 7.436749 6.379481 2.562856 3.053879 47 H 4.501120 8.583175 6.690097 3.850244 2.510661 48 H 3.199864 7.605615 5.764085 3.660753 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846349 10.143820 7.368300 5.441955 42 H 10.992156 12.208839 13.901580 11.584601 9.481029 43 H 9.604295 11.088592 13.057997 11.499202 9.193512 44 H 5.524507 6.708704 8.680306 7.995933 5.790365 45 H 4.823532 5.486620 7.197570 6.331427 4.286226 46 H 5.803047 6.808354 8.363352 6.282951 3.964094 47 H 5.430712 6.943159 8.821896 7.489542 5.120581 48 H 6.718807 8.075277 9.859762 7.988788 5.621812 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375710 6.438434 6.187965 4.650318 4.327080 47 H 4.724576 6.817896 6.074931 4.769786 4.903827 48 H 3.318892 5.105520 4.706294 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458507602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060101889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-10533.chk" B after Tr= 0.000003 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000010 0.000020 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3013 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2089 327. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000085 0.000003282 0.000000982 2 9 0.000002124 0.000002994 0.000001339 3 9 -0.000001109 -0.000000836 -0.000000521 4 8 -0.000000627 -0.000000740 -0.000000354 5 7 0.000003066 -0.000000716 0.000000464 6 7 0.000002834 -0.000002344 -0.000000110 7 7 0.000004729 -0.000001758 0.000000560 8 7 -0.000000882 0.000000711 -0.000000178 9 7 -0.000002974 -0.000005492 -0.000002292 10 6 0.000004042 -0.000002912 0.000000073 11 6 0.000004131 -0.000000463 0.000000889 12 6 0.000001977 0.000000442 0.000000583 13 6 0.000000365 0.000000624 0.000000228 14 6 -0.000000621 0.000002109 0.000000520 15 6 -0.000002363 0.000002351 0.000000145 16 6 -0.000000844 0.000002090 0.000000271 17 6 -0.000000478 0.000002271 0.000000541 18 6 -0.000001131 0.000000720 0.000000276 19 6 -0.000002684 -0.000004395 -0.000001958 20 6 -0.000001339 -0.000000555 -0.000000437 21 6 -0.000001038 -0.000000682 -0.000000357 22 6 -0.000001405 -0.000001878 -0.000000910 23 6 -0.000002201 -0.000003120 -0.000001413 24 6 -0.000002532 -0.000003097 -0.000001420 25 6 -0.000002052 -0.000001775 -0.000001009 26 6 0.000000333 0.000000920 0.000000288 27 6 -0.000000495 -0.000000084 -0.000000064 28 6 -0.000000282 0.000000084 -0.000000034 29 6 0.000000472 0.000001361 0.000000495 30 6 0.000001307 0.000002295 0.000001039 31 6 0.000001285 0.000001990 0.000000937 32 1 0.000004220 -0.000004151 -0.000000269 33 1 0.000004472 0.000000708 0.000001246 34 1 -0.000000765 -0.000000721 -0.000000389 35 1 0.000000109 0.000003179 0.000000974 36 1 -0.000000259 0.000002616 0.000000677 37 1 -0.000000414 0.000000320 -0.000000008 38 1 -0.000001168 -0.000001917 -0.000000846 39 1 -0.000003146 -0.000004025 -0.000001922 40 1 -0.000002401 -0.000001761 -0.000001127 41 1 -0.000001098 -0.000001055 -0.000000564 42 1 0.000000565 0.000001467 0.000000538 43 1 0.000002038 0.000003241 0.000001416 44 1 0.000002614 0.000001476 0.000001023 45 1 0.000001866 -0.000000033 0.000000435 46 1 -0.000003000 0.000001315 -0.000000314 47 1 -0.000002961 0.000003376 0.000000327 48 1 -0.000002366 0.000002567 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005492 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000055 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= -4.00D-11 DEPred=-3.15D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00231 0.00319 0.00363 0.00682 Eigenvalues --- 0.00916 0.01177 0.01423 0.01692 0.01800 Eigenvalues --- 0.01853 0.01892 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02247 Eigenvalues --- 0.02254 0.02263 0.02269 0.02281 0.02295 Eigenvalues --- 0.02310 0.02313 0.02325 0.02402 0.02533 Eigenvalues --- 0.02673 0.02749 0.03780 0.03856 0.04624 Eigenvalues --- 0.05013 0.05108 0.05445 0.05485 0.05589 Eigenvalues --- 0.05710 0.05893 0.06078 0.06541 0.06945 Eigenvalues --- 0.07848 0.08141 0.08202 0.09658 0.12944 Eigenvalues --- 0.15029 0.15547 0.15916 0.15933 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16037 Eigenvalues --- 0.16064 0.16119 0.16214 0.16702 0.17548 Eigenvalues --- 0.19095 0.19438 0.21858 0.22051 0.22251 Eigenvalues --- 0.22871 0.22962 0.23424 0.23873 0.24332 Eigenvalues --- 0.24659 0.24907 0.25006 0.25029 0.25190 Eigenvalues --- 0.25419 0.25749 0.26084 0.26626 0.27532 Eigenvalues --- 0.29573 0.30435 0.30810 0.31688 0.32497 Eigenvalues --- 0.33712 0.34645 0.34867 0.34981 0.35061 Eigenvalues --- 0.35185 0.35264 0.35392 0.35867 0.35952 Eigenvalues --- 0.35994 0.36012 0.36042 0.36085 0.36231 Eigenvalues --- 0.36476 0.36521 0.36721 0.37336 0.38788 Eigenvalues --- 0.39405 0.40926 0.41747 0.42898 0.43300 Eigenvalues --- 0.43563 0.44131 0.46160 0.46275 0.47128 Eigenvalues --- 0.47299 0.47475 0.47856 0.48319 0.48686 Eigenvalues --- 0.48972 0.49878 0.50860 0.52100 0.52941 Eigenvalues --- 0.53612 0.53943 0.55196 0.56069 0.60907 Eigenvalues --- 0.64109 0.68560 1.29104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.33249717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44412 0.55588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 -0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89643 -0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 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0.00000 2.06921 A73 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 -0.00000 0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 0.00000 -0.00000 0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 0.00000 2.07762 A79 2.12226 -0.00000 -0.00000 0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 -0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 -0.00000 0.00000 -0.00000 2.05712 A83 2.15145 0.00000 -0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D2 3.13359 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22532 0.00000 -0.00001 0.00000 -0.00001 1.22531 D6 -0.87093 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.841949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901360 8.099836 6.702086 2 9 0 -1.709366 11.024748 3.033184 3 9 0 2.316043 9.186775 -0.080004 4 8 0 1.179734 8.318068 4.482417 5 7 0 1.080725 11.283613 4.984205 6 7 0 2.361059 11.070229 5.349725 7 7 0 2.169861 13.016211 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011322 12.033612 10 6 0 2.970080 12.136232 4.868185 11 6 0 0.988192 12.440467 4.307639 12 6 0 0.046271 10.312482 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255330 7.085045 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169792 7.374144 8.069785 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817528 4.523243 11.316921 20 6 0 0.070060 6.386976 8.713326 21 6 0 -0.202987 6.285352 10.081251 22 6 0 0.691517 5.673572 10.937464 23 6 0 1.888500 5.153234 10.435202 24 6 0 2.174762 5.253221 9.071248 25 6 0 1.270553 5.864707 8.222995 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990397 28 6 0 1.312079 9.638368 0.689190 29 6 0 0.412578 10.539325 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286903 4.998394 33 1 0 0.053857 12.812394 3.921336 34 1 0 1.008405 7.866707 5.325720 35 1 0 -2.084545 8.968640 4.122042 36 1 0 -2.727064 7.230028 8.978977 37 1 0 -1.115755 6.699148 10.485758 38 1 0 0.474532 5.601369 11.993168 39 1 0 3.099672 4.850695 8.684564 40 1 0 1.485473 5.937156 7.167389 41 1 0 1.940656 8.479204 2.377243 42 1 0 0.521424 10.872241 -0.870346 43 1 0 -1.345851 11.710573 0.596882 44 1 0 -0.908385 10.830182 5.203848 45 1 0 0.195543 9.918134 6.240521 46 1 0 -0.401527 6.452382 3.719466 47 1 0 -2.168097 6.508995 3.625462 48 1 0 -1.191318 7.382892 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414397 5.618626 3.009328 0.000000 6 N 6.192348 4.683673 5.747293 3.118035 1.348478 7 N 7.487634 4.518328 5.757472 4.808685 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519863 9 N 9.329232 12.572977 13.232548 9.015958 10.429890 10 C 7.357275 5.147800 5.797554 4.234683 2.076074 11 C 6.301037 3.302320 5.621487 4.130546 1.343359 12 C 3.965784 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991417 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477733 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172784 11.462226 12.324363 7.987083 9.424562 20 C 3.975968 7.545814 9.497683 4.781327 6.237375 21 C 4.689598 8.625908 10.863464 6.114800 7.253303 22 C 6.060854 9.842609 11.677597 6.992806 8.189342 23 C 6.749917 10.109855 11.270395 6.778950 8.243022 24 C 6.283563 9.211688 9.961838 5.607204 7.366578 25 C 4.971301 7.901903 9.003832 4.474276 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501671 4.067615 1.342959 4.018617 4.605162 29 C 7.736383 3.611922 2.346460 4.927956 4.935732 30 C 6.827427 2.344307 3.601858 4.779091 4.378070 31 C 5.525191 1.356578 4.054270 3.667802 3.344510 32 H 8.274141 6.195304 6.191486 4.912753 3.114164 33 H 6.218848 2.663353 5.854342 4.667053 2.126339 34 H 4.151506 4.755546 5.716148 0.971719 3.434692 35 H 2.842293 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126574 10.551158 6.055241 6.847555 37 H 4.412084 8.637363 11.384237 6.627991 7.490589 38 H 6.755334 10.698774 12.728228 8.018051 9.043281 39 H 7.106302 9.653179 9.809858 5.776407 7.690985 40 H 4.913044 7.292615 7.985898 3.601567 5.789189 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261580 2.556965 4.498578 5.743262 5.031816 44 H 3.697493 2.321898 6.404438 3.345359 2.051926 45 H 3.620781 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540348 4.577472 6.403788 3.900652 5.932791 48 H 4.648122 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682909 0.000000 9 N 9.796267 12.006422 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849830 0.000000 11 C 2.201876 1.317602 5.759330 11.722322 2.081982 12 C 2.438211 3.586493 3.289155 9.915025 3.465775 13 C 3.204468 4.416959 2.956868 9.967436 4.226274 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133930 10.287084 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183431 17 C 6.448906 8.093886 2.300771 7.744608 7.703636 18 C 5.726565 7.611443 1.376269 6.844332 7.031904 19 C 8.870108 11.088807 6.465764 1.159165 9.978330 20 C 6.204462 8.280981 2.455568 5.378260 7.499945 21 C 7.201160 9.237241 3.728507 4.819447 8.454419 22 C 7.945697 10.063157 4.866929 3.500989 9.153904 23 C 7.816406 10.028661 5.071023 2.586543 8.995763 24 C 6.908113 9.155855 4.228953 3.502546 8.103957 25 C 6.045026 8.246353 2.849688 4.821681 7.312672 26 C 3.639745 4.166816 4.413383 11.320060 4.272195 27 C 4.019918 4.535688 5.173060 11.537775 4.481426 28 C 4.987101 4.958797 6.515458 12.863242 5.143180 29 C 5.577316 5.074914 7.181752 13.920877 5.598564 30 C 5.306232 4.737845 6.659901 13.749198 5.426187 31 C 4.388559 4.271637 5.337406 12.510642 4.784018 32 H 2.094071 2.144406 6.871435 10.871476 1.077299 33 H 3.224688 2.146233 6.090823 12.475547 3.139757 34 H 3.477470 5.394076 1.976847 8.150307 4.720842 35 H 5.068262 5.872970 3.315120 10.915808 6.011622 36 H 7.335367 8.951988 3.340207 7.704441 8.568950 37 H 7.587715 9.486852 4.073723 5.620265 8.821171 38 H 8.809242 10.877770 5.824968 3.481228 9.984867 39 H 7.095725 9.354202 4.862769 3.484676 8.225606 40 H 5.515341 7.699828 2.492519 5.633741 6.776351 41 H 3.965576 4.901116 4.926609 10.764105 4.542946 42 H 6.489433 5.761339 8.250321 14.929341 6.365872 43 H 6.061414 5.212365 7.413744 14.637425 6.087074 44 H 3.281489 3.902382 3.765419 10.639963 4.106206 45 H 2.609656 4.194217 2.692455 8.935608 3.808060 46 H 5.622645 7.067053 2.926146 9.532366 6.707715 47 H 6.655163 7.842922 3.442549 10.482097 7.720817 48 H 5.889253 6.796280 4.133892 11.228944 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056503 4.643589 4.773661 3.904013 4.684173 18 C 6.702763 4.262982 4.240911 3.657029 4.327070 19 C 10.731213 8.840057 8.887354 8.883169 9.191973 20 C 7.543063 5.242806 5.253157 4.913392 5.438837 21 C 8.522848 6.303612 6.508267 6.130714 6.727516 22 C 9.478051 7.376856 7.568552 7.321245 7.830961 23 C 9.563542 7.551224 7.590091 7.509482 7.869116 24 C 8.703817 6.694717 6.549656 6.559681 6.806539 25 C 7.658352 5.494622 5.295495 5.201497 5.506301 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555856 3.570381 28 C 4.588011 4.769669 3.793192 4.696824 4.574577 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692171 4.707532 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922954 5.584505 5.823651 4.937167 5.689682 37 H 8.692438 6.476409 6.810658 6.305109 7.012927 38 H 10.300702 8.246712 8.533923 8.253621 8.808248 39 H 9.012239 7.143679 6.881395 7.027709 7.141107 40 H 7.121692 4.993670 4.564469 4.567913 4.731887 41 H 4.508350 3.890295 2.720843 3.782160 3.658524 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710125 1.397988 26 C 3.835226 6.192238 5.725319 10.266963 6.739079 27 C 4.829670 7.190748 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052055 8.484772 7.715501 10.082926 8.017580 33 H 5.477828 7.192274 7.023135 11.447382 8.015574 34 H 2.482994 4.227700 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755090 4.029915 2.675848 4.581718 2.143747 41 H 4.850897 7.107881 6.276029 9.815109 6.929827 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679158 8.599749 13.561367 9.809290 44 H 3.046475 4.663576 4.600957 9.540942 5.745945 45 H 2.627855 3.925927 3.451819 7.858084 4.312724 46 H 2.745333 4.785571 4.143138 8.473796 5.016505 47 H 2.699556 4.527747 4.395856 9.378603 5.559730 48 H 3.427598 5.714353 5.376028 10.151408 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006738 7.895922 6.684611 27 C 8.710159 9.624336 9.379916 8.153305 7.059981 28 C 10.087068 11.005990 10.743996 9.499086 8.426178 29 C 10.820699 11.836545 11.702805 10.517662 9.367351 30 C 10.277192 11.386839 11.413550 10.326484 9.094318 31 C 8.920616 10.049479 10.131259 9.093673 7.833730 32 H 8.930967 9.494537 9.221119 8.336566 7.697445 33 H 8.978462 10.029727 10.220523 9.389405 8.261657 34 H 5.155893 6.033401 5.851864 4.713776 3.531421 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094465 8.717539 7.434479 6.438746 42 H 11.895453 12.902692 12.743287 11.538727 10.407952 43 H 10.986010 12.145941 12.257743 11.220829 9.958781 44 H 6.703889 7.875574 8.210808 7.454199 6.206365 45 H 5.301616 6.350084 6.570062 5.804458 4.638547 46 H 6.367074 7.341716 7.213399 6.059441 4.839731 47 H 6.751954 7.895612 8.041556 7.077710 5.777260 48 H 7.782842 8.869980 8.853392 7.735737 6.466115 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741483 6.295206 6.289745 33 H 3.372161 4.275034 4.701525 4.417226 3.537039 34 H 3.182257 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109770 37 H 8.321528 9.153164 10.512190 11.130701 10.464712 38 H 10.034540 10.649927 12.032405 12.830709 12.332762 39 H 8.115941 8.191270 9.489116 10.602113 10.550885 40 H 5.859800 6.114931 7.462982 8.459462 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613471 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363594 5.229079 0.000000 35 H 2.800940 7.010850 4.403122 3.497061 0.000000 36 H 7.760226 9.330536 8.029699 5.263590 5.198598 37 H 9.090247 9.370205 9.046070 5.700986 6.825395 38 H 10.980987 10.308062 10.831912 7.061986 8.935436 39 H 9.390440 8.351548 9.764936 4.975095 8.040534 40 H 7.078896 7.175821 7.736619 2.709706 5.586507 41 H 3.358034 5.072416 4.971998 3.152421 4.414308 42 H 3.376654 6.981774 5.190668 6.903739 5.944637 43 H 2.129093 6.970831 3.771629 6.532973 4.526657 44 H 2.967607 5.151716 2.549492 3.531448 2.453364 45 H 4.131516 4.674175 3.711527 2.388714 3.253965 46 H 4.352684 7.436748 6.379489 2.562865 3.053879 47 H 4.501121 8.583173 6.690101 3.850250 2.510663 48 H 3.199863 7.605611 5.764095 3.660763 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846370 10.143839 7.368290 5.441938 42 H 10.992159 12.208856 13.901593 11.584589 9.481015 43 H 9.604299 11.088606 13.058005 11.499183 9.193492 44 H 5.524518 6.708727 8.680312 7.995885 5.790316 45 H 4.823555 5.486657 7.197586 6.331370 4.286162 46 H 5.803044 6.808357 8.363364 6.282992 3.964139 47 H 5.430696 6.943143 8.821892 7.489583 5.120627 48 H 6.718799 8.075276 9.859769 7.988821 5.621844 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769783 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458448031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060042334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000002 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2943 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2851 1477. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000196 0.000003483 0.000000980 2 9 0.000002027 0.000003009 0.000001387 3 9 -0.000001168 -0.000000814 -0.000000463 4 8 -0.000000538 -0.000000748 -0.000000337 5 7 0.000002926 -0.000000795 0.000000541 6 7 0.000002983 -0.000002317 -0.000000028 7 7 0.000004806 -0.000001837 0.000000576 8 7 -0.000001091 0.000000635 0.000000033 9 7 -0.000002978 -0.000005494 -0.000002305 10 6 0.000003955 -0.000002828 0.000000046 11 6 0.000004202 -0.000000439 0.000000752 12 6 0.000002031 0.000000407 0.000000578 13 6 0.000000254 0.000000627 0.000000327 14 6 -0.000000608 0.000002131 0.000000446 15 6 -0.000002358 0.000002355 0.000000161 16 6 -0.000000486 0.000001889 0.000000555 17 6 -0.000000414 0.000002206 0.000000586 18 6 -0.000000786 0.000000810 -0.000000185 19 6 -0.000002583 -0.000004463 -0.000001853 20 6 -0.000001396 -0.000000551 -0.000000504 21 6 -0.000001033 -0.000000573 -0.000000440 22 6 -0.000001491 -0.000001847 -0.000000822 23 6 -0.000002191 -0.000003128 -0.000001419 24 6 -0.000002569 -0.000003067 -0.000001607 25 6 -0.000002156 -0.000001815 -0.000001043 26 6 0.000000410 0.000000827 0.000000379 27 6 -0.000000395 -0.000000127 -0.000000154 28 6 -0.000000315 0.000000151 -0.000000118 29 6 0.000000531 0.000001287 0.000000541 30 6 0.000001332 0.000002305 0.000000959 31 6 0.000001230 0.000002108 0.000000833 32 1 0.000004184 -0.000004176 -0.000000260 33 1 0.000004429 0.000000765 0.000001223 34 1 -0.000000824 -0.000000726 -0.000000429 35 1 0.000000050 0.000003157 0.000000932 36 1 -0.000000322 0.000002597 0.000000730 37 1 -0.000000388 0.000000359 0.000000017 38 1 -0.000001149 -0.000001891 -0.000000799 39 1 -0.000003142 -0.000004071 -0.000001911 40 1 -0.000002424 -0.000001793 -0.000001041 41 1 -0.000001106 -0.000001045 -0.000000542 42 1 0.000000561 0.000001456 0.000000566 43 1 0.000002030 0.000003233 0.000001424 44 1 0.000002576 0.000001519 0.000001044 45 1 0.000001874 -0.000000054 0.000000406 46 1 -0.000002989 0.000001316 -0.000000296 47 1 -0.000002952 0.000003403 0.000000324 48 1 -0.000002344 0.000002564 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005494 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000027 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= -2.18D-11 DEPred=-3.84D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00236 0.00279 0.00350 0.00671 Eigenvalues --- 0.00914 0.01171 0.01420 0.01691 0.01801 Eigenvalues --- 0.01844 0.01884 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02236 0.02243 Eigenvalues --- 0.02253 0.02262 0.02269 0.02281 0.02295 Eigenvalues --- 0.02311 0.02313 0.02325 0.02398 0.02514 Eigenvalues --- 0.02665 0.02712 0.03784 0.03857 0.04616 Eigenvalues --- 0.04996 0.05077 0.05426 0.05463 0.05583 Eigenvalues --- 0.05710 0.05899 0.05989 0.06536 0.06864 Eigenvalues --- 0.07848 0.08201 0.08233 0.09632 0.12933 Eigenvalues --- 0.14808 0.15563 0.15916 0.15933 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16037 Eigenvalues --- 0.16060 0.16115 0.16214 0.16714 0.17563 Eigenvalues --- 0.19096 0.19414 0.21670 0.22047 0.22303 Eigenvalues --- 0.22914 0.22954 0.23400 0.23863 0.24315 Eigenvalues --- 0.24629 0.24907 0.24991 0.25007 0.25140 Eigenvalues --- 0.25427 0.25749 0.26049 0.26430 0.27618 Eigenvalues --- 0.29608 0.30434 0.30809 0.31660 0.32517 Eigenvalues --- 0.33748 0.34630 0.34892 0.34983 0.35063 Eigenvalues --- 0.35179 0.35276 0.35391 0.35867 0.35952 Eigenvalues --- 0.35992 0.36012 0.36037 0.36084 0.36220 Eigenvalues --- 0.36474 0.36515 0.36731 0.37339 0.38779 Eigenvalues --- 0.39417 0.40833 0.41741 0.42875 0.43317 Eigenvalues --- 0.43551 0.44092 0.46148 0.46255 0.47152 Eigenvalues --- 0.47296 0.47506 0.47966 0.48301 0.48530 Eigenvalues --- 0.48955 0.49837 0.50683 0.52026 0.52899 Eigenvalues --- 0.53606 0.53974 0.55140 0.56089 0.60899 Eigenvalues --- 0.64037 0.68570 1.29047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.82150960D-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= 2.07718397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -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 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.625299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099851 6.702091 2 9 0 -1.709373 11.024739 3.033175 3 9 0 2.316055 9.186780 -0.079996 4 8 0 1.179737 8.318077 4.482424 5 7 0 1.080714 11.283622 4.984207 6 7 0 2.361046 11.070245 5.349739 7 7 0 2.169851 13.016218 4.216802 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571149 4.011298 12.033602 10 6 0 2.970067 12.136247 4.868198 11 6 0 0.988183 12.440470 4.307632 12 6 0 0.046262 10.312488 5.238149 13 6 0 0.063993 9.133625 4.235432 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255319 7.085041 3.484850 16 6 0 -1.424479 7.891937 5.821394 17 6 0 -2.169785 7.374158 8.069790 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817524 4.523225 11.316913 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285376 10.081254 22 6 0 0.691531 5.673590 10.937465 23 6 0 1.888499 5.153222 10.435196 24 6 0 2.174746 5.253185 9.071237 25 6 0 1.270539 5.864677 8.222987 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638369 0.689194 29 6 0 0.412583 10.539320 0.150876 30 6 0 -0.617435 11.000292 0.958845 31 6 0 -0.707423 10.540675 2.257237 32 1 0 4.028799 12.286923 4.998415 33 1 0 0.053849 12.812391 3.921318 34 1 0 1.008406 7.866715 5.325725 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727054 7.230046 8.978984 37 1 0 -1.115726 6.699196 10.485766 38 1 0 0.474558 5.601406 11.993173 39 1 0 3.099644 4.850635 8.684548 40 1 0 1.485448 5.937108 7.167377 41 1 0 1.940665 8.479213 2.377252 42 1 0 0.521430 10.872235 -0.870348 43 1 0 -1.345854 11.710561 0.596873 44 1 0 -0.908396 10.830185 5.203842 45 1 0 0.195530 9.918142 6.240521 46 1 0 -0.401514 6.452381 3.719473 47 1 0 -2.168084 6.508988 3.625463 48 1 0 -1.191303 7.382885 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414401 5.618627 3.009326 0.000000 6 N 6.192330 4.683679 5.747302 3.118037 1.348478 7 N 7.487619 4.518333 5.757468 4.808680 2.185640 8 N 2.551289 5.224852 7.397065 2.801742 4.519868 9 N 9.329231 12.572985 13.232540 9.015957 10.429905 10 C 7.357257 5.147807 5.797561 4.234681 2.076074 11 C 6.301024 3.302324 5.621479 4.130541 1.343359 12 C 3.965769 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753653 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477730 4.997947 5.947308 18 C 2.538716 6.272165 8.767030 4.106246 5.462209 19 C 8.172784 11.462233 12.324355 7.987082 9.424576 20 C 3.975968 7.545817 9.497678 4.781324 6.237379 21 C 4.689598 8.625904 10.863454 6.114790 7.253289 22 C 6.060854 9.842608 11.677586 6.992797 8.189334 23 C 6.749917 10.109862 11.270388 6.778949 8.243033 24 C 6.283562 9.211700 9.961837 5.607211 7.366607 25 C 4.971299 7.901915 9.003832 4.474285 6.315908 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827424 2.344307 3.601858 4.779091 4.378074 31 C 5.525187 1.356578 4.054270 3.667802 3.344513 32 H 8.274122 6.195312 6.191497 4.912752 3.114164 33 H 6.218839 2.663353 5.854327 4.667046 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055236 6.847541 37 H 4.412085 8.637352 11.384222 6.627974 7.490558 38 H 6.755335 10.698769 12.728214 8.018038 9.043263 39 H 7.106301 9.653197 9.809862 5.776421 7.691028 40 H 4.913041 7.292633 7.985905 3.601589 5.789235 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031820 44 H 3.697480 2.321897 6.404436 3.345359 2.051927 45 H 3.620762 3.891051 6.706747 2.572892 2.055823 46 H 4.226034 4.804993 5.412771 2.561888 5.209360 47 H 3.540363 4.577470 6.403788 3.900653 5.932791 48 H 4.648131 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796280 12.006439 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849844 0.000000 11 C 2.201876 1.317602 5.759336 11.722340 2.081982 12 C 2.438211 3.586493 3.289162 9.915039 3.465775 13 C 3.204470 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133923 10.287071 6.729206 16 C 4.965309 6.461592 1.301107 8.866069 6.183428 17 C 6.448889 8.093874 2.300771 7.744608 7.703620 18 C 5.726558 7.611440 1.376269 6.844332 7.031899 19 C 8.870118 11.088823 6.465763 1.159165 9.978342 20 C 6.204461 8.280984 2.455567 5.378260 7.499944 21 C 7.201138 9.237225 3.728505 4.819447 8.454397 22 C 7.945681 10.063147 4.866928 3.500989 9.153888 23 C 7.816414 10.028673 5.071023 2.586543 8.995771 24 C 6.908143 9.155887 4.228953 3.502546 8.103988 25 C 6.045056 8.246382 2.849688 4.821680 7.312701 26 C 3.639752 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173059 11.537772 4.481431 28 C 4.987110 4.958794 6.515457 12.863238 5.143187 29 C 5.577326 5.074915 7.181752 13.920876 5.598573 30 C 5.306241 4.737848 6.659901 13.749200 5.426196 31 C 4.388566 4.271640 5.337407 12.510645 4.784025 32 H 2.094071 2.144407 6.871437 10.871488 1.077299 33 H 3.224688 2.146233 6.090830 12.475567 3.139757 34 H 3.477473 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335347 8.951975 3.340207 7.704440 8.568930 37 H 7.587673 9.486817 4.073720 5.620266 8.821128 38 H 8.809214 10.877748 5.824966 3.481229 9.984838 39 H 7.095775 9.354251 4.862770 3.484676 8.225659 40 H 5.515394 7.699877 2.492521 5.633741 6.776404 41 H 3.965582 4.901110 4.926607 10.764099 4.542948 42 H 6.489443 5.761341 8.250320 14.929338 6.365882 43 H 6.061423 5.212370 7.413745 14.637429 6.087084 44 H 3.281489 3.902383 3.765428 10.639980 4.106206 45 H 2.609654 4.194217 2.692463 8.935625 3.808059 46 H 5.622648 7.067051 2.926137 9.532348 6.707716 47 H 6.655165 7.842921 3.442543 10.482082 7.720818 48 H 5.889256 6.796278 4.133886 11.228930 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643581 4.773656 3.904013 4.684177 18 C 6.702764 4.262982 4.240909 3.657028 4.327067 19 C 10.731229 8.840069 8.887356 8.883167 9.191961 20 C 7.543069 5.242811 5.253157 4.913391 5.438831 21 C 8.522837 6.303603 6.508259 6.130711 6.727514 22 C 9.478046 7.376852 7.568547 7.321243 7.830957 23 C 9.563555 7.551235 7.590093 7.509480 7.869105 24 C 8.703846 6.694741 6.549665 6.559680 6.806523 25 C 7.658380 5.494646 5.295505 5.201496 5.506286 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769669 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922944 5.584495 5.823646 4.937168 5.689687 37 H 8.692410 6.476386 6.810643 6.305104 7.012929 38 H 10.300687 8.246701 8.533914 8.253618 8.808246 39 H 9.012284 7.143714 6.881411 7.027709 7.141087 40 H 7.121737 4.993709 4.564489 4.567914 4.731865 41 H 4.508342 3.890294 2.720842 3.782161 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829670 7.190745 6.535534 10.546579 7.370383 28 C 6.072750 8.468961 7.879732 11.890309 8.746478 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052051 8.484754 7.715493 10.082936 8.017577 33 H 5.477828 7.192270 7.023138 11.447401 8.015583 34 H 2.482993 4.227695 3.217147 7.095503 3.813916 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579455 9.970218 9.581975 13.932383 10.590943 43 H 6.471761 8.679156 8.599749 13.561370 9.809291 44 H 3.046475 4.663570 4.600960 9.540957 5.745953 45 H 2.627851 3.925914 3.451818 7.858100 4.312731 46 H 2.745332 4.785573 4.143133 8.473779 5.016495 47 H 2.699557 4.527755 4.395855 9.378590 5.559724 48 H 3.427598 5.714357 5.376025 10.151395 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710150 9.624327 9.379913 8.153308 7.059985 28 C 10.087059 11.005982 10.743992 9.499089 8.426181 29 C 10.820691 11.836538 11.702804 10.517666 9.367356 30 C 10.277186 11.386835 11.413551 10.326491 9.094325 31 C 8.920610 10.049475 10.131262 9.093682 7.833739 32 H 8.930940 9.494516 9.221125 8.336598 7.697474 33 H 8.978457 10.029727 10.220538 9.389434 8.261684 34 H 5.155883 6.033393 5.851863 4.713784 3.531430 35 H 6.800915 8.063123 8.378448 7.512702 6.140759 36 H 2.911769 4.236146 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292149 9.094454 8.717534 7.434480 6.438749 42 H 11.895445 12.902685 12.743284 11.538730 10.407955 43 H 10.986005 12.145938 12.257746 11.220837 9.958790 44 H 6.703885 7.875575 8.210822 7.454224 6.206390 45 H 5.301606 6.350080 6.570076 5.804488 4.638577 46 H 6.367069 7.341707 7.213384 6.059420 4.839710 47 H 6.751956 7.895611 8.041544 7.077689 5.777239 48 H 7.782839 8.869974 8.853380 7.735721 6.466100 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741494 6.295218 6.289757 33 H 3.372152 4.275021 4.701511 4.417213 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321514 9.153149 10.512176 11.130688 10.464700 38 H 10.034531 10.649915 12.032393 12.830699 12.332754 39 H 8.115954 8.191279 9.489123 10.602122 10.550898 40 H 5.859815 6.114944 7.462992 8.459473 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151684 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497060 0.000000 36 H 7.760223 9.330514 8.029694 5.263584 5.198599 37 H 9.090234 9.370157 9.046051 5.700970 6.825393 38 H 10.980980 10.308026 10.831904 7.061975 8.935435 39 H 9.390455 8.351603 9.764977 4.975109 8.040536 40 H 7.078911 7.175875 7.736658 2.709730 5.586509 41 H 3.358034 5.072421 4.971986 3.152420 4.414309 42 H 3.376654 6.981788 5.190655 6.903739 5.944637 43 H 2.129093 6.970844 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352685 7.436749 6.379484 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199862 7.605615 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846354 10.143825 7.368296 5.441950 42 H 10.992158 12.208843 13.901583 11.584597 9.481024 43 H 9.604297 11.088595 13.057999 11.499196 9.193506 44 H 5.524511 6.708709 8.680306 7.995919 5.790351 45 H 4.823540 5.486630 7.197574 6.331411 4.286208 46 H 5.803047 6.808357 8.363358 6.282966 3.964110 47 H 5.430706 6.943154 8.821895 7.489555 5.120595 48 H 6.718805 8.075278 9.859766 7.988801 5.621824 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327083 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458658722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060253005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000001 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1712 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3540 3341. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000003306 0.000001034 2 9 0.000002102 0.000003017 0.000001342 3 9 -0.000001100 -0.000000841 -0.000000530 4 8 -0.000000573 -0.000000714 -0.000000355 5 7 0.000003138 -0.000000729 0.000000402 6 7 0.000002851 -0.000002292 0.000000023 7 7 0.000004793 -0.000001752 0.000000536 8 7 -0.000000942 0.000000707 -0.000000157 9 7 -0.000003061 -0.000005424 -0.000002361 10 6 0.000003979 -0.000002983 0.000000030 11 6 0.000004077 -0.000000474 0.000000928 12 6 0.000001989 0.000000388 0.000000536 13 6 0.000000270 0.000000651 0.000000203 14 6 -0.000000574 0.000002139 0.000000505 15 6 -0.000002347 0.000002386 0.000000179 16 6 -0.000000728 0.000002013 0.000000321 17 6 -0.000000516 0.000002249 0.000000530 18 6 -0.000001116 0.000000753 0.000000227 19 6 -0.000002389 -0.000004608 -0.000001710 20 6 -0.000001346 -0.000000569 -0.000000425 21 6 -0.000001025 -0.000000625 -0.000000400 22 6 -0.000001550 -0.000001822 -0.000000891 23 6 -0.000002299 -0.000003051 -0.000001480 24 6 -0.000002499 -0.000003074 -0.000001561 25 6 -0.000002134 -0.000001790 -0.000001034 26 6 0.000000377 0.000000887 0.000000319 27 6 -0.000000441 -0.000000108 -0.000000104 28 6 -0.000000357 0.000000118 0.000000012 29 6 0.000000532 0.000001328 0.000000474 30 6 0.000001320 0.000002300 0.000001004 31 6 0.000001224 0.000002044 0.000000927 32 1 0.000004221 -0.000004147 -0.000000276 33 1 0.000004445 0.000000742 0.000001246 34 1 -0.000000802 -0.000000758 -0.000000385 35 1 0.000000067 0.000003158 0.000000954 36 1 -0.000000257 0.000002631 0.000000659 37 1 -0.000000393 0.000000311 0.000000004 38 1 -0.000001152 -0.000001924 -0.000000810 39 1 -0.000003117 -0.000004046 -0.000001911 40 1 -0.000002388 -0.000001764 -0.000001115 41 1 -0.000001112 -0.000001044 -0.000000573 42 1 0.000000557 0.000001465 0.000000550 43 1 0.000002033 0.000003241 0.000001418 44 1 0.000002589 0.000001503 0.000001031 45 1 0.000001897 -0.000000048 0.000000431 46 1 -0.000002985 0.000001307 -0.000000295 47 1 -0.000002968 0.000003373 0.000000322 48 1 -0.000002358 0.000002570 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005424 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000050 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= 2.50D-11 DEPred=-3.63D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00123 0.00238 0.00309 0.00362 0.00682 Eigenvalues --- 0.00915 0.01177 0.01425 0.01692 0.01800 Eigenvalues --- 0.01853 0.01892 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02246 Eigenvalues --- 0.02253 0.02263 0.02269 0.02281 0.02295 Eigenvalues --- 0.02310 0.02313 0.02325 0.02404 0.02531 Eigenvalues --- 0.02674 0.02741 0.03782 0.03857 0.04623 Eigenvalues --- 0.05019 0.05108 0.05445 0.05483 0.05584 Eigenvalues --- 0.05710 0.05900 0.06065 0.06544 0.06938 Eigenvalues --- 0.07857 0.08177 0.08220 0.09656 0.12943 Eigenvalues --- 0.15023 0.15538 0.15918 0.15934 0.15999 Eigenvalues --- 0.16003 0.16003 0.16006 0.16009 0.16036 Eigenvalues --- 0.16058 0.16118 0.16215 0.16704 0.17566 Eigenvalues --- 0.19088 0.19433 0.21821 0.22051 0.22265 Eigenvalues --- 0.22880 0.22958 0.23429 0.23876 0.24334 Eigenvalues --- 0.24661 0.24909 0.25006 0.25025 0.25181 Eigenvalues --- 0.25410 0.25754 0.26081 0.26602 0.27626 Eigenvalues --- 0.29582 0.30432 0.30811 0.31724 0.32512 Eigenvalues --- 0.33724 0.34644 0.34881 0.34983 0.35063 Eigenvalues --- 0.35184 0.35268 0.35392 0.35868 0.35953 Eigenvalues --- 0.35997 0.36017 0.36045 0.36086 0.36230 Eigenvalues --- 0.36473 0.36521 0.36726 0.37331 0.38783 Eigenvalues --- 0.39404 0.40863 0.41793 0.42907 0.43331 Eigenvalues --- 0.43545 0.44103 0.46156 0.46237 0.47146 Eigenvalues --- 0.47305 0.47507 0.47980 0.48315 0.48721 Eigenvalues --- 0.49043 0.49885 0.50895 0.52060 0.52963 Eigenvalues --- 0.53614 0.53990 0.55202 0.56066 0.60895 Eigenvalues --- 0.64095 0.68557 1.29130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.91937594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23598 0.76402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 -0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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=-1.685671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099839 6.702087 2 9 0 -1.709368 11.024746 3.033181 3 9 0 2.316046 9.186775 -0.080002 4 8 0 1.179734 8.318071 4.482419 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361056 11.070233 5.349731 7 7 0 2.169861 13.016211 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011317 12.033609 10 6 0 2.970077 12.136235 4.868190 11 6 0 0.988191 12.440467 4.307636 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255328 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169790 7.374147 8.069787 18 6 0 -0.875848 7.028296 7.794872 19 6 0 2.817528 4.523239 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285356 10.081251 22 6 0 0.691520 5.673575 10.937464 23 6 0 1.888500 5.153232 10.435200 24 6 0 2.174759 5.253214 9.071245 25 6 0 1.270550 5.864701 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219084 9.180640 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412579 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028811 12.286906 4.998402 33 1 0 0.053857 12.812393 3.921329 34 1 0 1.008405 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122042 36 1 0 -2.727062 7.230031 8.978979 37 1 0 -1.115749 6.699157 10.485759 38 1 0 0.474538 5.601375 11.993168 39 1 0 3.099667 4.850684 8.684560 40 1 0 1.485468 5.937148 7.167386 41 1 0 1.940658 8.479206 2.377246 42 1 0 0.521425 10.872239 -0.870347 43 1 0 -1.345852 11.710570 0.596879 44 1 0 -0.908388 10.830184 5.203846 45 1 0 0.195538 9.918137 6.240521 46 1 0 -0.401524 6.452382 3.719468 47 1 0 -2.168094 6.508994 3.625463 48 1 0 -1.191315 7.382891 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380011 3.414399 5.618626 3.009327 0.000000 6 N 6.192343 4.683676 5.747298 3.118036 1.348478 7 N 7.487632 4.518331 5.757470 4.808682 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232544 9.015957 10.429893 10 C 7.357271 5.147803 5.797557 4.234681 2.076074 11 C 6.301036 3.302322 5.621483 4.130544 1.343359 12 C 3.965781 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237488 9.477732 4.997951 5.947318 18 C 2.538716 6.272165 8.767032 4.106248 5.462211 19 C 8.172784 11.462228 12.324360 7.987083 9.424565 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625908 10.863461 6.114798 7.253300 22 C 6.060854 9.842610 11.677594 6.992804 8.189341 23 C 6.749917 10.109857 11.270392 6.778949 8.243024 24 C 6.283563 9.211691 9.961836 5.607205 7.366583 25 C 4.971300 7.901906 9.003830 4.474278 6.315885 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827427 2.344307 3.601858 4.779091 4.378072 31 C 5.525191 1.356578 4.054270 3.667802 3.344512 32 H 8.274136 6.195308 6.191491 4.912752 3.114164 33 H 6.218849 2.663354 5.854336 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055240 6.847552 37 H 4.412084 8.637362 11.384233 6.627987 7.490583 38 H 6.755334 10.698774 12.728224 8.018048 9.043278 39 H 7.106302 9.653183 9.809857 5.776409 7.690993 40 H 4.913043 7.292618 7.985898 3.601571 5.789198 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261580 2.556965 4.498578 5.743262 5.031818 44 H 3.697492 2.321897 6.404437 3.345359 2.051927 45 H 3.620777 3.891052 6.706747 2.572892 2.055823 46 H 4.226028 4.804993 5.412768 2.561887 5.209360 47 H 3.540351 4.577471 6.403788 3.900653 5.932791 48 H 4.648124 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796268 12.006424 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849831 0.000000 11 C 2.201876 1.317602 5.759332 11.722326 2.081982 12 C 2.438211 3.586494 3.289157 9.915029 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695414 6.888135 3.133928 10.287081 6.729205 16 C 4.965311 6.461594 1.301107 8.866070 6.183430 17 C 6.448901 8.093884 2.300771 7.744608 7.703632 18 C 5.726562 7.611442 1.376269 6.844333 7.031902 19 C 8.870108 11.088810 6.465764 1.159165 9.978330 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201154 9.237238 3.728507 4.819447 8.454413 22 C 7.945692 10.063155 4.866929 3.500989 9.153900 23 C 7.816406 10.028663 5.071023 2.586543 8.995763 24 C 6.908117 9.155860 4.228953 3.502546 8.103961 25 C 6.045031 8.246358 2.849688 4.821681 7.312676 26 C 3.639748 4.166816 4.413383 11.320060 4.272197 27 C 4.019921 4.535686 5.173060 11.537773 4.481428 28 C 4.987105 4.958795 6.515457 12.863240 5.143183 29 C 5.577321 5.074915 7.181752 13.920876 5.598569 30 C 5.306237 4.737846 6.659901 13.749198 5.426191 31 C 4.388562 4.271638 5.337406 12.510643 4.784021 32 H 2.094071 2.144406 6.871434 10.871475 1.077299 33 H 3.224688 2.146233 6.090826 12.475552 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335362 8.951986 3.340207 7.704441 8.568945 37 H 7.587705 9.486846 4.073722 5.620266 8.821161 38 H 8.809235 10.877766 5.824968 3.481229 9.984860 39 H 7.095733 9.354210 4.862769 3.484676 8.225615 40 H 5.515350 7.699836 2.492520 5.633741 6.776360 41 H 3.965579 4.901113 4.926608 10.764103 4.542946 42 H 6.489438 5.761340 8.250320 14.929340 6.365877 43 H 6.061418 5.212367 7.413745 14.637426 6.087079 44 H 3.281489 3.902382 3.765422 10.639968 4.106206 45 H 2.609655 4.194217 2.692458 8.935613 3.808060 46 H 5.622646 7.067051 2.926144 9.532362 6.707715 47 H 6.655163 7.842921 3.442548 10.482094 7.720817 48 H 5.889254 6.796279 4.133891 11.228941 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657028 4.327069 19 C 10.731216 8.840060 8.887354 8.883168 9.191970 20 C 7.543065 5.242808 5.253157 4.913392 5.438835 21 C 8.522847 6.303611 6.508265 6.130713 6.727515 22 C 9.478051 7.376856 7.568551 7.321245 7.830960 23 C 9.563545 7.551228 7.590091 7.509482 7.869113 24 C 8.703822 6.694723 6.549657 6.559681 6.806535 25 C 7.658358 5.494627 5.295497 5.201497 5.506297 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633794 2.525196 3.555856 3.570380 28 C 4.588008 4.769669 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707532 5.891265 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922953 5.584503 5.823650 4.937167 5.689683 37 H 8.692434 6.476405 6.810655 6.305108 7.012927 38 H 10.300700 8.246711 8.533922 8.253621 8.808247 39 H 9.012247 7.143686 6.881398 7.027708 7.141102 40 H 7.121700 4.993678 4.564473 4.567913 4.731882 41 H 4.508346 3.890295 2.720842 3.782160 3.658524 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522132 8.910449 8.509877 12.909591 9.522334 30 C 5.827312 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432962 7.716138 32 H 7.052053 8.484767 7.715497 10.082925 8.017577 33 H 5.477829 7.192276 7.023137 11.447387 8.015578 34 H 2.482994 4.227699 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815107 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046476 4.663577 4.600959 9.540947 5.745948 45 H 2.627854 3.925924 3.451819 7.858089 4.312726 46 H 2.745332 4.785571 4.143136 8.473792 5.016502 47 H 2.699556 4.527748 4.395855 9.378600 5.559728 48 H 3.427598 5.714354 5.376027 10.151405 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684612 27 C 8.710157 9.624334 9.379915 8.153305 7.059981 28 C 10.087066 11.005988 10.743994 9.499086 8.426177 29 C 10.820697 11.836544 11.702804 10.517661 9.367351 30 C 10.277192 11.386839 11.413550 10.326485 9.094319 31 C 8.920616 10.049479 10.131260 9.093675 7.833732 32 H 8.930959 9.494530 9.221118 8.336569 7.697448 33 H 8.978464 10.029729 10.220527 9.389411 8.261663 34 H 5.155890 6.033399 5.851864 4.713777 3.531422 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717537 7.434477 6.438745 42 H 11.895451 12.902691 12.743286 11.538726 10.407951 43 H 10.986009 12.145941 12.257744 11.220830 9.958783 44 H 6.703890 7.875576 8.210813 7.454205 6.206371 45 H 5.301615 6.350084 6.570066 5.804465 4.638554 46 H 6.367072 7.341713 7.213395 6.059436 4.839726 47 H 6.751953 7.895611 8.041553 7.077705 5.777255 48 H 7.782841 8.869978 8.853389 7.735733 6.466111 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156871 5.156698 5.741488 6.295211 6.289750 33 H 3.372157 4.275029 4.701519 4.417221 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321526 9.153161 10.512187 11.130699 10.464710 38 H 10.034539 10.649924 12.032402 12.830707 12.332761 39 H 8.115943 8.191270 9.489116 10.602113 10.550887 40 H 5.859802 6.114933 7.462983 8.459463 8.282730 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486409 5.324581 47 H 3.996869 4.613470 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744143 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330530 8.029701 5.263588 5.198598 37 H 9.090245 9.370194 9.046070 5.700983 6.825395 38 H 10.980986 10.308052 10.831913 7.061983 8.935436 39 H 9.390443 8.351555 9.764944 4.975097 8.040534 40 H 7.078898 7.175829 7.736627 2.709710 5.586507 41 H 3.358034 5.072418 4.971993 3.152420 4.414308 42 H 3.376654 6.981780 5.190663 6.903739 5.944638 43 H 2.129093 6.970837 3.771627 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711528 2.388715 3.253964 46 H 4.352684 7.436747 6.379487 2.562864 3.053879 47 H 4.501120 8.583174 6.690101 3.850249 2.510663 48 H 3.199862 7.605612 5.764093 3.660762 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846366 10.143835 7.368289 5.441939 42 H 10.992159 12.208853 13.901591 11.584589 9.481015 43 H 9.604299 11.088605 13.058005 11.499185 9.193494 44 H 5.524519 6.708725 8.680313 7.995893 5.790324 45 H 4.823552 5.486652 7.197585 6.331380 4.286172 46 H 5.803044 6.808356 8.363362 6.282986 3.964133 47 H 5.430697 6.943144 8.821892 7.489577 5.120620 48 H 6.718800 8.075276 9.859768 7.988816 5.621839 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187960 4.650316 4.327083 47 H 4.724577 6.817897 6.074932 4.769784 4.903830 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458266473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059860776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3167 437. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000085 0.000003439 0.000000984 2 9 0.000002080 0.000003007 0.000001356 3 9 -0.000001124 -0.000000829 -0.000000502 4 8 -0.000000570 -0.000000724 -0.000000328 5 7 0.000002994 -0.000000715 0.000000486 6 7 0.000002934 -0.000002345 -0.000000012 7 7 0.000004746 -0.000001813 0.000000581 8 7 -0.000001069 0.000000676 -0.000000006 9 7 -0.000002984 -0.000005492 -0.000002302 10 6 0.000003976 -0.000002868 0.000000033 11 6 0.000004186 -0.000000454 0.000000791 12 6 0.000002013 0.000000391 0.000000571 13 6 0.000000280 0.000000628 0.000000248 14 6 -0.000000612 0.000002139 0.000000483 15 6 -0.000002346 0.000002368 0.000000164 16 6 -0.000000578 0.000001926 0.000000424 17 6 -0.000000429 0.000002203 0.000000582 18 6 -0.000000882 0.000000769 -0.000000025 19 6 -0.000002595 -0.000004453 -0.000001876 20 6 -0.000001375 -0.000000558 -0.000000455 21 6 -0.000001011 -0.000000590 -0.000000454 22 6 -0.000001474 -0.000001843 -0.000000863 23 6 -0.000002215 -0.000003112 -0.000001435 24 6 -0.000002556 -0.000003081 -0.000001551 25 6 -0.000002167 -0.000001806 -0.000001014 26 6 0.000000370 0.000000883 0.000000335 27 6 -0.000000431 -0.000000109 -0.000000111 28 6 -0.000000324 0.000000126 -0.000000058 29 6 0.000000512 0.000001326 0.000000512 30 6 0.000001321 0.000002295 0.000001004 31 6 0.000001237 0.000002053 0.000000875 32 1 0.000004206 -0.000004162 -0.000000259 33 1 0.000004455 0.000000732 0.000001238 34 1 -0.000000807 -0.000000745 -0.000000411 35 1 0.000000062 0.000003153 0.000000944 36 1 -0.000000299 0.000002611 0.000000708 37 1 -0.000000388 0.000000350 0.000000017 38 1 -0.000001148 -0.000001895 -0.000000808 39 1 -0.000003144 -0.000004068 -0.000001912 40 1 -0.000002411 -0.000001792 -0.000001070 41 1 -0.000001104 -0.000001045 -0.000000558 42 1 0.000000561 0.000001460 0.000000552 43 1 0.000002034 0.000003232 0.000001419 44 1 0.000002580 0.000001507 0.000001038 45 1 0.000001883 -0.000000047 0.000000421 46 1 -0.000002991 0.000001311 -0.000000298 47 1 -0.000002958 0.000003391 0.000000322 48 1 -0.000002350 0.000002566 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005492 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000010 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= -3.50D-11 DEPred=-1.69D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00203 0.00240 0.00279 0.00353 0.00672 Eigenvalues --- 0.00915 0.01173 0.01424 0.01692 0.01802 Eigenvalues --- 0.01843 0.01886 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02244 Eigenvalues --- 0.02253 0.02262 0.02270 0.02281 0.02295 Eigenvalues --- 0.02311 0.02312 0.02325 0.02401 0.02517 Eigenvalues --- 0.02668 0.02720 0.03783 0.03861 0.04622 Eigenvalues --- 0.04996 0.05092 0.05431 0.05469 0.05582 Eigenvalues --- 0.05710 0.05926 0.06011 0.06542 0.06904 Eigenvalues --- 0.07847 0.08210 0.08235 0.09637 0.12935 Eigenvalues --- 0.14838 0.15551 0.15916 0.15933 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16010 0.16036 Eigenvalues --- 0.16058 0.16115 0.16214 0.16714 0.17566 Eigenvalues --- 0.19082 0.19425 0.21701 0.22048 0.22309 Eigenvalues --- 0.22919 0.22954 0.23406 0.23866 0.24319 Eigenvalues --- 0.24642 0.24907 0.25000 0.25008 0.25139 Eigenvalues --- 0.25437 0.25758 0.26059 0.26475 0.27623 Eigenvalues --- 0.29588 0.30429 0.30805 0.31671 0.32530 Eigenvalues --- 0.33747 0.34635 0.34892 0.34983 0.35063 Eigenvalues --- 0.35180 0.35282 0.35391 0.35868 0.35952 Eigenvalues --- 0.35994 0.36015 0.36042 0.36084 0.36223 Eigenvalues --- 0.36475 0.36519 0.36737 0.37345 0.38787 Eigenvalues --- 0.39419 0.40825 0.41748 0.42883 0.43319 Eigenvalues --- 0.43543 0.44085 0.46150 0.46259 0.47146 Eigenvalues --- 0.47301 0.47514 0.47995 0.48305 0.48610 Eigenvalues --- 0.48992 0.49843 0.50745 0.52042 0.52934 Eigenvalues --- 0.53612 0.53988 0.55157 0.56099 0.60915 Eigenvalues --- 0.64085 0.68559 1.29065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.21352746D-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= 2.03090100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22531 D6 -0.87093 0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95284 0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 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0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.982440D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099845 6.702089 2 9 0 -1.709370 11.024743 3.033179 3 9 0 2.316051 9.186778 -0.079999 4 8 0 1.179736 8.318073 4.482421 5 7 0 1.080718 11.283618 4.984207 6 7 0 2.361052 11.070238 5.349733 7 7 0 2.169854 13.016216 4.216802 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571151 4.011308 12.033607 10 6 0 2.970072 12.136242 4.868192 11 6 0 0.988186 12.440469 4.307636 12 6 0 0.046266 10.312485 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255323 7.085042 3.484849 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169788 7.374152 8.069788 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817525 4.523232 11.316916 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202977 6.285367 10.081253 22 6 0 0.691526 5.673584 10.937465 23 6 0 1.888499 5.153227 10.435199 24 6 0 2.174752 5.253198 9.071242 25 6 0 1.270544 5.864688 8.222990 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990400 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539322 0.150877 30 6 0 -0.617435 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257239 32 1 0 4.028804 12.286915 4.998406 33 1 0 0.053852 12.812393 3.921327 34 1 0 1.008406 7.866711 5.325722 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727058 7.230039 8.978981 37 1 0 -1.115737 6.699178 10.485762 38 1 0 0.474548 5.601392 11.993171 39 1 0 3.099654 4.850658 8.684555 40 1 0 1.485457 5.937126 7.167382 41 1 0 1.940661 8.479210 2.377248 42 1 0 0.521427 10.872238 -0.870347 43 1 0 -1.345852 11.710566 0.596877 44 1 0 -0.908392 10.830183 5.203845 45 1 0 0.195536 9.918138 6.240521 46 1 0 -0.401519 6.452381 3.719471 47 1 0 -2.168089 6.508991 3.625462 48 1 0 -1.191309 7.382888 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380005 3.414399 5.618626 3.009327 0.000000 6 N 6.192337 4.683676 5.747298 3.118036 1.348478 7 N 7.487625 4.518330 5.757470 4.808683 2.185639 8 N 2.551289 5.224851 7.397066 2.801742 4.519866 9 N 9.329232 12.572981 13.232544 9.015958 10.429899 10 C 7.357265 5.147803 5.797557 4.234682 2.076074 11 C 6.301029 3.302322 5.621483 4.130544 1.343359 12 C 3.965775 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477731 4.997949 5.947313 18 C 2.538716 6.272165 8.767031 4.106248 5.462210 19 C 8.172784 11.462230 12.324359 7.987083 9.424571 20 C 3.975968 7.545815 9.497680 4.781325 6.237377 21 C 4.689598 8.625905 10.863458 6.114794 7.253294 22 C 6.060854 9.842608 11.677591 6.992801 8.189337 23 C 6.749917 10.109859 11.270391 6.778949 8.243029 24 C 6.283562 9.211695 9.961838 5.607209 7.366596 25 C 4.971300 7.901911 9.003832 4.474282 6.315897 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935733 30 C 6.827425 2.344307 3.601858 4.779091 4.378072 31 C 5.525188 1.356578 4.054270 3.667802 3.344512 32 H 8.274130 6.195308 6.191492 4.912753 3.114164 33 H 6.218842 2.663353 5.854335 4.667049 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551157 6.055238 6.847547 37 H 4.412084 8.637355 11.384228 6.627980 7.490569 38 H 6.755335 10.698770 12.728219 8.018043 9.043269 39 H 7.106301 9.653190 9.809861 5.776416 7.691012 40 H 4.913042 7.292626 7.985903 3.601581 5.789218 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261578 2.556965 4.498578 5.743262 5.031818 44 H 3.697484 2.321898 6.404437 3.345359 2.051927 45 H 3.620770 3.891052 6.706746 2.572892 2.055823 46 H 4.226031 4.804993 5.412770 2.561888 5.209361 47 H 3.540357 4.577471 6.403788 3.900653 5.932791 48 H 4.648128 3.726064 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796276 12.006433 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849839 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204469 4.416958 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448896 8.093879 2.300771 7.744608 7.703627 18 C 5.726561 7.611441 1.376269 6.844332 7.031901 19 C 8.870115 11.088817 6.465763 1.159165 9.978338 20 C 6.204462 8.280983 2.455568 5.378260 7.499945 21 C 7.201147 9.237231 3.728506 4.819447 8.454406 22 C 7.945688 10.063151 4.866928 3.500990 9.153895 23 C 7.816412 10.028669 5.071023 2.586543 8.995769 24 C 6.908132 9.155875 4.228953 3.502546 8.103977 25 C 6.045045 8.246372 2.849688 4.821681 7.312691 26 C 3.639749 4.166816 4.413383 11.320061 4.272198 27 C 4.019922 4.535686 5.173060 11.537773 4.481428 28 C 4.987106 4.958795 6.515457 12.863240 5.143183 29 C 5.577321 5.074915 7.181752 13.920877 5.598569 30 C 5.306237 4.737846 6.659901 13.749199 5.426191 31 C 4.388563 4.271638 5.337406 12.510644 4.784021 32 H 2.094071 2.144407 6.871437 10.871485 1.077299 33 H 3.224688 2.146233 6.090827 12.475559 3.139757 34 H 3.477472 5.394076 1.976846 8.150307 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335356 8.951980 3.340207 7.704440 8.568938 37 H 7.587690 9.486830 4.073721 5.620266 8.821145 38 H 8.809226 10.877757 5.824967 3.481229 9.984850 39 H 7.095756 9.354233 4.862770 3.484676 8.225640 40 H 5.515374 7.699859 2.492521 5.633741 6.776384 41 H 3.965579 4.901113 4.926608 10.764102 4.542947 42 H 6.489438 5.761340 8.250320 14.929340 6.365877 43 H 6.061418 5.212367 7.413745 14.637428 6.087079 44 H 3.281489 3.902382 3.765424 10.639972 4.106206 45 H 2.609655 4.194217 2.692460 8.935617 3.808060 46 H 5.622647 7.067052 2.926140 9.532356 6.707716 47 H 6.655164 7.842921 3.442546 10.482089 7.720818 48 H 5.889254 6.796279 4.133889 11.228936 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643584 4.773658 3.904013 4.684175 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731223 8.840064 8.887355 8.883168 9.191966 20 C 7.543066 5.242809 5.253157 4.913391 5.438833 21 C 8.522840 6.303606 6.508262 6.130712 6.727514 22 C 9.478047 7.376853 7.568549 7.321244 7.830959 23 C 9.563550 7.551231 7.590092 7.509481 7.869109 24 C 8.703835 6.694732 6.549662 6.559681 6.806530 25 C 7.658370 5.494637 5.295501 5.201497 5.506292 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633794 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077284 2.825529 3.692168 4.707532 5.891264 34 H 4.685741 2.629675 1.919822 2.489250 3.020643 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584499 5.823648 4.937168 5.689685 37 H 8.692420 6.476394 6.810649 6.305106 7.012928 38 H 10.300692 8.246705 8.533918 8.253620 8.808247 39 H 9.012267 7.143700 6.881405 7.027709 7.141095 40 H 7.121720 4.993694 4.564482 4.567914 4.731874 41 H 4.508346 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522131 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052053 8.484761 7.715497 10.082933 8.017579 33 H 5.477828 7.192271 7.023136 11.447393 8.015579 34 H 2.482993 4.227697 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720945 2.721536 4.571227 2.155255 38 H 6.851550 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276026 9.815106 6.929824 42 H 7.579455 9.970219 9.581976 13.932384 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809290 44 H 3.046474 4.663572 4.600958 9.540951 5.745949 45 H 2.627853 3.925919 3.451818 7.858093 4.312728 46 H 2.745332 4.785572 4.143134 8.473786 5.016498 47 H 2.699557 4.527752 4.395856 9.378596 5.559727 48 H 3.427598 5.714355 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895926 6.684616 27 C 8.710154 9.624331 9.379915 8.153308 7.059984 28 C 10.087063 11.005985 10.743994 9.499088 8.426180 29 C 10.820694 11.836541 11.702804 10.517664 9.367354 30 C 10.277188 11.386836 11.413551 10.326489 9.094322 31 C 8.920612 10.049477 10.131261 9.093679 7.833736 32 H 8.930951 9.494525 9.221124 8.336587 7.697464 33 H 8.978458 10.029726 10.220532 9.389423 8.261673 34 H 5.155887 6.033397 5.851864 4.713781 3.531427 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717536 7.434480 6.438748 42 H 11.895448 12.902688 12.743286 11.538729 10.407954 43 H 10.986006 12.145939 12.257745 11.220834 9.958787 44 H 6.703885 7.875573 8.210816 7.454213 6.206380 45 H 5.301609 6.350081 6.570070 5.804476 4.638565 46 H 6.367070 7.341711 7.213389 6.059428 4.839718 47 H 6.751956 7.895612 8.041549 7.077697 5.777248 48 H 7.782840 8.869976 8.853385 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156871 5.156699 5.741489 6.295212 6.289751 33 H 3.372156 4.275028 4.701518 4.417220 3.537034 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153155 10.512181 11.130693 10.464704 38 H 10.034534 10.649920 12.032398 12.830703 12.332757 39 H 8.115949 8.191276 9.489121 10.602119 10.550893 40 H 5.859810 6.114939 7.462989 8.459469 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744143 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800940 7.010851 4.403122 3.497060 0.000000 36 H 7.760225 9.330523 8.029695 5.263586 5.198599 37 H 9.090239 9.370176 9.046057 5.700976 6.825393 38 H 10.980982 10.308041 10.831906 7.061979 8.935435 39 H 9.390449 8.351583 9.764961 4.975104 8.040535 40 H 7.078906 7.175855 7.736644 2.709721 5.586508 41 H 3.358034 5.072418 4.971992 3.152420 4.414308 42 H 3.376654 6.981781 5.190661 6.903739 5.944637 43 H 2.129093 6.970837 3.771626 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436749 6.379487 2.562862 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510662 48 H 3.199863 7.605612 5.764092 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846360 10.143830 7.368295 5.441946 42 H 10.992158 12.208848 13.901587 11.584594 9.481021 43 H 9.604298 11.088599 13.058001 11.499192 9.193501 44 H 5.524513 6.708715 8.680307 7.995905 5.790337 45 H 4.823546 5.486640 7.197578 6.331395 4.286190 46 H 5.803046 6.808357 8.363360 6.282976 3.964121 47 H 5.430702 6.943150 8.821894 7.489567 5.120608 48 H 6.718803 8.075277 9.859767 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650316 4.327083 47 H 4.724578 6.817898 6.074931 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458495748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060090039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1994 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2756 393. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000277 0.000003493 0.000000892 2 9 0.000002070 0.000003013 0.000001362 3 9 -0.000001112 -0.000000839 -0.000000514 4 8 -0.000000570 -0.000000736 -0.000000338 5 7 0.000002881 -0.000000666 0.000000369 6 7 0.000003073 -0.000002393 0.000000090 7 7 0.000004683 -0.000001934 0.000000585 8 7 -0.000001265 0.000000681 0.000000192 9 7 -0.000002963 -0.000005495 -0.000002279 10 6 0.000003974 -0.000002788 -0.000000019 11 6 0.000004253 -0.000000300 0.000000825 12 6 0.000001949 0.000000299 0.000000582 13 6 0.000000270 0.000000642 0.000000242 14 6 -0.000000623 0.000002147 0.000000485 15 6 -0.000002328 0.000002361 0.000000167 16 6 -0.000000330 0.000001840 0.000000525 17 6 -0.000000294 0.000002132 0.000000625 18 6 -0.000000621 0.000000755 -0.000000236 19 6 -0.000002521 -0.000004515 -0.000001805 20 6 -0.000001403 -0.000000538 -0.000000528 21 6 -0.000001013 -0.000000587 -0.000000602 22 6 -0.000001577 -0.000001822 -0.000000807 23 6 -0.000002219 -0.000003099 -0.000001468 24 6 -0.000002556 -0.000003030 -0.000001686 25 6 -0.000002303 -0.000001729 -0.000000968 26 6 0.000000353 0.000000898 0.000000351 27 6 -0.000000429 -0.000000112 -0.000000120 28 6 -0.000000361 0.000000149 -0.000000042 29 6 0.000000510 0.000001319 0.000000512 30 6 0.000001340 0.000002284 0.000001006 31 6 0.000001274 0.000002055 0.000000866 32 1 0.000004189 -0.000004180 -0.000000263 33 1 0.000004472 0.000000705 0.000001261 34 1 -0.000000809 -0.000000745 -0.000000410 35 1 0.000000050 0.000003166 0.000000940 36 1 -0.000000357 0.000002617 0.000000749 37 1 -0.000000403 0.000000320 0.000000037 38 1 -0.000001150 -0.000001924 -0.000000786 39 1 -0.000003117 -0.000004055 -0.000001895 40 1 -0.000002393 -0.000001784 -0.000001013 41 1 -0.000001099 -0.000001054 -0.000000561 42 1 0.000000559 0.000001458 0.000000563 43 1 0.000002038 0.000003235 0.000001419 44 1 0.000002598 0.000001520 0.000001035 45 1 0.000001891 -0.000000038 0.000000415 46 1 -0.000003008 0.000001324 -0.000000299 47 1 -0.000002966 0.000003382 0.000000321 48 1 -0.000002358 0.000002569 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00139 0.00235 0.00308 0.00365 0.00686 Eigenvalues --- 0.00916 0.01177 0.01426 0.01692 0.01800 Eigenvalues --- 0.01850 0.01891 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02247 Eigenvalues --- 0.02253 0.02263 0.02269 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02404 0.02531 Eigenvalues --- 0.02673 0.02747 0.03782 0.03860 0.04624 Eigenvalues --- 0.05018 0.05130 0.05449 0.05490 0.05585 Eigenvalues --- 0.05710 0.05923 0.06068 0.06544 0.06930 Eigenvalues --- 0.07857 0.08196 0.08224 0.09644 0.12943 Eigenvalues --- 0.15020 0.15544 0.15921 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16035 Eigenvalues --- 0.16056 0.16115 0.16216 0.16710 0.17565 Eigenvalues --- 0.19055 0.19448 0.21758 0.22051 0.22264 Eigenvalues --- 0.22889 0.22955 0.23433 0.23869 0.24317 Eigenvalues --- 0.24640 0.24897 0.24979 0.25010 0.25119 Eigenvalues --- 0.25432 0.25762 0.26054 0.26592 0.27623 Eigenvalues --- 0.29592 0.30422 0.30796 0.31799 0.32522 Eigenvalues --- 0.33815 0.34634 0.34880 0.34984 0.35063 Eigenvalues --- 0.35164 0.35270 0.35393 0.35868 0.35952 Eigenvalues --- 0.35998 0.36025 0.36036 0.36091 0.36221 Eigenvalues --- 0.36482 0.36520 0.36708 0.37393 0.38786 Eigenvalues --- 0.39403 0.40863 0.41769 0.42889 0.43339 Eigenvalues --- 0.43537 0.44118 0.46147 0.46271 0.47205 Eigenvalues --- 0.47303 0.47533 0.48227 0.48316 0.48713 Eigenvalues --- 0.49013 0.50066 0.50653 0.52154 0.53149 Eigenvalues --- 0.53624 0.54045 0.55163 0.56065 0.60916 Eigenvalues --- 0.64209 0.68558 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.12480999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39065784D-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 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.256792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901385 8.099776 6.702065 2 9 0 -1.709346 11.024773 3.033211 3 9 0 2.316007 9.186764 -0.080028 4 8 0 1.179724 8.318036 4.482396 5 7 0 1.080760 11.283587 4.984200 6 7 0 2.361101 11.070178 5.349680 7 7 0 2.169899 13.016185 4.216803 8 7 0 -0.477955 7.325387 6.511310 9 7 0 3.571169 4.011400 12.033652 10 6 0 2.970124 12.136182 4.868144 11 6 0 0.988223 12.440458 4.307664 12 6 0 0.046300 10.312465 5.238154 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255450 8.315264 4.392888 15 6 0 -1.255368 7.085062 3.484836 16 6 0 -1.424485 7.891930 5.821391 17 6 0 -2.169815 7.374088 8.069765 18 6 0 -0.875858 7.028278 7.794866 19 6 0 2.817539 4.523304 11.316952 20 6 0 0.070056 6.386977 8.713329 21 6 0 -0.203034 6.285284 10.081239 22 6 0 0.691475 5.673524 10.937461 23 6 0 1.888506 5.153275 10.435223 24 6 0 2.174810 5.253330 9.071283 25 6 0 1.270595 5.864796 8.223021 26 6 0 0.188448 9.632092 2.808210 27 6 0 1.219065 9.180628 1.990383 28 6 0 1.312056 9.638366 0.689178 29 6 0 0.412564 10.539341 0.150881 30 6 0 -0.617434 11.000325 0.958867 31 6 0 -0.707415 10.540697 2.257255 32 1 0 4.028863 12.286835 4.998325 33 1 0 0.053882 12.812404 3.921394 34 1 0 1.008402 7.866687 5.325705 35 1 0 -2.084546 8.968663 4.122059 36 1 0 -2.727095 7.229950 8.978948 37 1 0 -1.115842 6.699008 10.485730 38 1 0 0.474456 5.601267 11.993155 39 1 0 3.099757 4.850872 8.684616 40 1 0 1.485550 5.937297 7.167426 41 1 0 1.940631 8.479178 2.377216 42 1 0 0.521406 10.872264 -0.870341 43 1 0 -1.345842 11.710613 0.596911 44 1 0 -0.908351 10.830176 5.203867 45 1 0 0.195579 9.918110 6.240521 46 1 0 -0.401570 6.452385 3.719434 47 1 0 -2.168141 6.509022 3.625458 48 1 0 -1.191369 7.382920 2.439826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841183 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650809 4.215838 4.781374 0.000000 5 N 5.380074 3.414387 5.618621 3.009335 0.000000 6 N 6.192414 4.683656 5.747261 3.118032 1.348478 7 N 7.487692 4.518313 5.757479 4.808700 2.185639 8 N 2.551289 5.224840 7.397072 2.801740 4.519846 9 N 9.329233 12.572954 13.232575 9.015963 10.429843 10 C 7.357340 5.147781 5.797528 4.234686 2.076073 11 C 6.301090 3.302314 5.621510 4.130565 1.343359 12 C 3.965838 2.907138 5.890826 2.415278 1.441416 13 C 3.993319 2.857719 4.868010 1.403926 2.493367 14 C 2.843912 3.065320 5.789801 2.436820 3.823411 15 C 3.753608 3.991414 5.466272 2.906033 5.033210 16 C 1.732056 4.203546 7.105957 2.959119 4.298893 17 C 1.712432 6.237501 9.477738 4.997967 5.947364 18 C 2.538716 6.272163 8.767041 4.106258 5.462220 19 C 8.172786 11.462206 12.324388 7.987089 9.424520 20 C 3.975968 7.545804 9.497696 4.781333 6.237365 21 C 4.689595 8.625917 10.863494 6.114830 7.253342 22 C 6.060852 9.842611 11.677629 6.992832 8.189364 23 C 6.749918 10.109838 11.270416 6.778955 8.242987 24 C 6.283566 9.211653 9.961844 5.607183 7.366492 25 C 4.971304 7.901870 9.003832 4.474251 6.315798 26 C 5.201650 2.364701 3.614795 2.347822 2.873776 27 C 6.351873 3.614409 2.343058 2.637374 3.661217 28 C 7.501676 4.067615 1.342959 4.018617 4.605156 29 C 7.736391 3.611921 2.346461 4.927956 4.935723 30 C 6.827440 2.344307 3.601858 4.779091 4.378060 31 C 5.525209 1.356578 4.054270 3.667801 3.344500 32 H 8.274209 6.195282 6.191444 4.912753 3.114164 33 H 6.218891 2.663357 5.854387 4.667075 2.126339 34 H 4.151521 4.755544 5.716151 0.971719 3.434686 35 H 2.842291 2.356683 6.088512 3.347928 4.015137 36 H 2.443598 7.126590 10.551164 6.055259 6.847609 37 H 4.412079 8.637392 11.384277 6.628039 7.490679 38 H 6.755330 10.698786 12.728269 8.018089 9.043330 39 H 7.106306 9.653130 9.809852 5.776366 7.690855 40 H 4.913052 7.292566 7.985880 3.601504 5.789055 41 H 6.503336 4.498079 2.584498 2.244266 3.924341 42 H 8.760337 4.498581 2.585749 5.967349 5.895567 43 H 7.261595 2.556965 4.498578 5.743262 5.031804 44 H 3.697549 2.321897 6.404439 3.345360 2.051926 45 H 3.620849 3.891052 6.706744 2.572893 2.055825 46 H 4.225998 4.804989 5.412759 2.561885 5.209362 47 H 3.540290 4.577473 6.403789 3.900651 5.932791 48 H 4.648087 3.726057 4.680300 3.266285 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840773 6.682894 0.000000 9 N 9.796228 12.006367 7.607508 0.000000 10 C 1.318768 1.356101 6.142718 10.849785 0.000000 11 C 2.201877 1.317602 5.759313 11.722266 2.081982 12 C 2.438212 3.586494 3.289134 9.914984 3.465775 13 C 3.204459 4.416964 2.956861 9.967429 4.226269 14 C 4.645906 5.819165 2.464156 10.010033 5.716708 15 C 5.695406 6.888139 3.133955 10.287133 6.729200 16 C 4.965323 6.461601 1.301106 8.866073 6.183440 17 C 6.448965 8.093930 2.300770 7.744608 7.703693 18 C 5.726586 7.611452 1.376269 6.844334 7.031924 19 C 8.870075 11.088760 6.465767 1.159165 9.978292 20 C 6.204466 8.280972 2.455569 5.378262 7.499947 21 C 7.201226 9.237287 3.728511 4.819447 8.454484 22 C 7.945743 10.063184 4.866933 3.500990 9.153950 23 C 7.816382 10.028624 5.071026 2.586543 8.995736 24 C 6.908021 9.155760 4.228954 3.502547 8.103861 25 C 6.044940 8.246266 2.849687 4.821682 7.312584 26 C 3.639723 4.166818 4.413380 11.320059 4.272179 27 C 4.019891 4.535695 5.173063 11.537788 4.481407 28 C 4.987070 4.958799 6.515461 12.863258 5.143153 29 C 5.577284 5.074909 7.181753 13.920885 5.598534 30 C 5.306204 4.737833 6.659898 13.749194 5.426157 31 C 4.388535 4.271628 5.337401 12.510632 4.783994 32 H 2.094071 2.144406 6.871426 10.871436 1.077299 33 H 3.224688 2.146234 6.090802 12.475484 3.139757 34 H 3.477459 5.394078 1.976847 8.150310 4.720836 35 H 5.068255 5.872965 3.315119 10.915809 6.011614 36 H 7.335440 8.952045 3.340207 7.704441 8.569021 37 H 7.587837 9.486953 4.073729 5.620264 8.821296 38 H 8.809323 10.877831 5.824972 3.481228 9.984952 39 H 7.095574 9.354055 4.862768 3.484678 8.225449 40 H 5.515184 7.699687 2.492516 5.633741 6.776196 41 H 3.965554 4.901130 4.926614 10.764128 4.542934 42 H 6.489400 5.761333 8.250322 14.929351 6.365839 43 H 6.061386 5.212348 7.413740 14.637415 6.087043 44 H 3.281491 3.902378 3.765394 10.639914 4.106206 45 H 2.609664 4.194216 2.692431 8.935558 3.808065 46 H 5.622639 7.067058 2.926182 9.532433 6.707712 47 H 6.655158 7.842924 3.442575 10.482153 7.720813 48 H 5.889242 6.796282 4.133915 11.228999 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434335 1.547733 0.000000 14 C 4.696654 2.529394 1.560583 0.000000 15 C 5.864386 3.896742 2.549638 1.529038 0.000000 16 C 5.366716 2.891774 2.504522 1.499468 2.477727 17 C 7.056538 4.643624 4.773676 3.904011 4.684157 18 C 6.702766 4.262984 4.240915 3.657031 4.327079 19 C 10.731162 8.840019 8.887347 8.883178 9.192019 20 C 7.543047 5.242791 5.253156 4.913396 5.438861 21 C 8.522877 6.303636 6.508287 6.130720 6.727525 22 C 9.478063 7.376864 7.568567 7.321253 7.830981 23 C 9.563500 7.551191 7.590086 7.509490 7.869157 24 C 8.703727 6.694646 6.549629 6.559687 6.806596 25 C 7.658270 5.494551 5.295465 5.201502 5.506355 26 C 3.282518 2.527398 1.516877 2.515965 3.004961 27 C 4.006191 3.633793 2.525196 3.555856 3.570379 28 C 4.588031 4.769668 3.793192 4.696824 4.574575 29 C 4.607003 5.105484 4.333715 5.071826 5.082253 30 C 3.983285 4.384745 3.832076 4.405578 4.702847 31 C 3.269320 3.083169 2.547179 3.132702 3.707913 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077284 2.825529 3.692187 4.707540 5.891280 34 H 4.685744 2.629664 1.919820 2.489256 3.020661 35 H 4.640013 2.755354 2.157844 1.089808 2.154424 36 H 7.922997 5.584546 5.823668 4.937165 5.689661 37 H 8.692517 6.476473 6.810698 6.305117 7.012919 38 H 10.300741 8.246741 8.533950 8.253630 8.808259 39 H 9.012109 7.143577 6.881351 7.027714 7.141179 40 H 7.121564 4.993558 4.564413 4.567917 4.731962 41 H 4.508375 3.890295 2.720843 3.782160 3.658523 42 H 5.430367 6.152464 5.413039 6.115312 6.038824 43 H 4.444122 5.043215 4.676256 5.093723 5.453808 44 H 2.644463 1.086535 2.182126 2.665135 4.135380 45 H 3.275128 1.087446 2.157119 2.844001 4.210132 46 H 6.175319 4.172207 2.769832 2.157075 1.088250 47 H 6.753516 4.687293 3.498993 2.164363 1.088463 48 H 5.815336 4.236118 2.804466 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716450 6.598855 5.685171 0.000000 20 C 3.586341 2.530925 1.466149 4.219099 0.000000 21 C 4.713763 3.016579 2.496445 3.708830 1.398606 22 C 5.964293 4.393469 3.764014 2.446869 2.417011 23 C 6.305838 5.195899 4.257797 1.427379 2.791720 24 C 5.520773 4.937248 3.753166 2.447257 2.417287 25 C 4.140116 3.760036 2.478764 3.710127 1.397988 26 C 3.835228 6.192249 5.725323 10.266962 6.739081 27 C 4.829671 7.190757 6.535544 10.546595 7.370394 28 C 6.072751 8.468970 7.879741 11.890328 8.746490 29 C 6.522133 8.910457 8.509882 12.909599 9.522339 30 C 5.827314 8.131689 7.910425 12.690184 9.049160 31 C 4.498135 6.778739 6.559770 11.432953 7.716135 32 H 7.052066 8.484836 7.715526 10.082895 8.017589 33 H 5.477830 7.192295 7.023127 11.447325 8.015549 34 H 2.482999 4.227716 3.217160 7.095507 3.813926 35 H 2.117254 4.258442 4.326145 9.775385 5.690973 36 H 3.479250 1.076081 2.206763 6.598118 2.933464 37 H 4.824353 2.720933 2.721537 4.571226 2.155255 38 H 6.851553 5.052529 4.635228 2.666326 3.396784 39 H 6.157504 5.874780 4.619336 2.667609 3.396989 40 H 3.755091 4.029923 2.675849 4.581718 2.143747 41 H 4.850898 7.107891 6.276038 9.815131 6.929840 42 H 7.579456 9.970226 9.581982 13.932395 10.590951 43 H 6.471763 8.679167 8.599750 13.561358 9.809287 44 H 3.046477 4.663605 4.600952 9.540897 5.745923 45 H 2.627866 3.925974 3.451824 7.858037 4.312706 46 H 2.745336 4.785563 4.143157 8.473859 5.016542 47 H 2.699553 4.527716 4.395860 9.378655 5.559753 48 H 3.427597 5.714337 5.376037 10.151459 6.476105 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015693 9.055828 9.006737 7.895902 6.684590 27 C 8.710186 9.624362 9.379928 8.153298 7.059970 28 C 10.087094 11.006017 10.744009 9.499082 8.426170 29 C 10.820720 11.836565 11.702812 10.517651 9.367339 30 C 10.277208 11.386852 11.413547 10.326465 9.094298 31 C 8.920631 10.049490 10.131252 9.093649 7.833705 32 H 8.931046 9.494598 9.221099 8.336468 7.697356 33 H 8.978474 10.029723 10.220474 9.389319 8.261577 34 H 5.155921 6.033425 5.851868 4.713756 3.531396 35 H 6.800915 8.063123 8.378447 7.512699 6.140754 36 H 2.911756 4.236137 5.266602 5.286230 4.291457 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080189 2.151137 3.398471 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384606 2.137185 1.079696 41 H 8.292192 9.094498 8.717559 7.434479 6.438741 42 H 11.895474 12.902713 12.743295 11.538720 10.407942 43 H 10.986022 12.145949 12.257735 11.220806 9.958759 44 H 6.703900 7.875571 8.210768 7.454127 6.206296 45 H 5.301644 6.350092 6.570021 5.804373 4.638461 46 H 6.367095 7.341750 7.213457 6.059518 4.839803 47 H 6.751949 7.895623 8.041601 7.077782 5.777329 48 H 7.782854 8.870003 8.853436 7.735796 6.466167 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156845 5.156666 5.741443 6.295162 6.289706 33 H 3.372191 4.275073 4.701568 4.417266 3.537070 34 H 3.182257 3.590988 4.972769 5.854648 5.615363 35 H 2.707921 3.937362 4.875457 4.947004 4.035573 36 H 7.235239 8.259381 9.530766 9.937017 9.109781 37 H 8.321566 9.153205 10.512229 11.130736 10.464744 38 H 10.034568 10.649963 12.032441 12.830739 12.332784 39 H 8.115906 8.191248 9.489099 10.602090 10.550852 40 H 5.859756 6.114899 7.462955 8.459433 8.282693 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359908 3.613777 4.719051 5.486401 5.324574 47 H 3.996870 4.613471 5.525062 5.914067 5.448596 48 H 2.664277 3.040386 3.797228 4.216024 3.950729 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917119 4.151684 0.000000 34 H 4.416983 5.363587 5.229084 0.000000 35 H 2.800941 7.010840 4.403123 3.497063 0.000000 36 H 7.760239 9.330617 8.029725 5.263607 5.198593 37 H 9.090280 9.370348 9.046125 5.701030 6.825396 38 H 10.981008 10.308166 10.831930 7.062019 8.935435 39 H 9.390401 8.351379 9.764816 4.975057 8.040531 40 H 7.078853 7.175658 7.736504 2.709641 5.586504 41 H 3.358035 5.072393 4.972037 3.152425 4.414309 42 H 3.376654 6.981726 5.190707 6.903741 5.944639 43 H 2.129093 6.970791 3.771652 6.532972 4.526659 44 H 2.967607 5.151717 2.549482 3.531438 2.453360 45 H 4.131515 4.674182 3.711519 2.388703 3.253967 46 H 4.352678 7.436740 6.379504 2.562885 3.053879 47 H 4.501122 8.583167 6.690112 3.850263 2.510665 48 H 3.199859 7.605598 5.764113 3.660782 2.478357 36 37 38 39 40 36 H 0.000000 37 H 2.269015 0.000000 38 H 4.689134 2.450798 0.000000 39 H 6.300702 4.942762 4.289723 0.000000 40 H 4.764342 4.284693 4.941952 2.467356 0.000000 41 H 8.181144 8.846414 10.143881 7.368275 5.441909 42 H 10.992166 12.208890 13.901624 11.584570 9.480990 43 H 9.604309 11.088635 13.058023 11.499147 9.193456 44 H 5.524554 6.708777 8.680328 7.995788 5.790216 45 H 4.823610 5.486734 7.197618 6.331252 4.286029 46 H 5.803031 6.808361 8.363389 6.283086 3.964238 47 H 5.430657 6.943109 8.821887 7.489679 5.120729 48 H 6.718778 8.075272 9.859785 7.988894 5.621915 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476701 7.181986 6.118773 1.767818 0.000000 46 H 3.375699 6.438420 6.187953 4.650315 4.327091 47 H 4.724577 6.817899 6.074934 4.769782 4.903836 48 H 3.318904 5.105519 4.706286 4.427595 4.774525 46 47 48 46 H 0.000000 47 H 1.769976 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703796 0.0657026 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2455355731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2056950148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3443 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 0.000003528 0.000001263 2 9 0.000002056 0.000002979 0.000001410 3 9 -0.000001278 -0.000000779 -0.000000404 4 8 -0.000000305 -0.000000781 -0.000000218 5 7 0.000002595 -0.000000910 0.000001222 6 7 0.000002924 -0.000002468 -0.000000562 7 7 0.000004747 -0.000001683 0.000000802 8 7 -0.000000729 0.000000700 -0.000000459 9 7 -0.000002997 -0.000005505 -0.000002345 10 6 0.000003927 -0.000002601 0.000000199 11 6 0.000004358 -0.000001098 0.000000085 12 6 0.000002194 0.000000766 0.000000595 13 6 0.000000057 0.000000683 0.000000457 14 6 -0.000000366 0.000002330 0.000000441 15 6 -0.000002493 0.000002329 0.000000150 16 6 -0.000001149 0.000001908 0.000000362 17 6 -0.000000761 0.000002233 0.000000565 18 6 -0.000001275 0.000000932 0.000000270 19 6 -0.000002913 -0.000004206 -0.000002148 20 6 -0.000001447 -0.000000572 -0.000000331 21 6 -0.000000989 -0.000000642 0.000000010 22 6 -0.000001443 -0.000001838 -0.000000982 23 6 -0.000002010 -0.000003246 -0.000001236 24 6 -0.000002658 -0.000003075 -0.000001446 25 6 -0.000001650 -0.000002088 -0.000001128 26 6 0.000000521 0.000000792 0.000000331 27 6 -0.000000391 -0.000000231 0.000000016 28 6 -0.000000183 0.000000152 -0.000000437 29 6 0.000000609 0.000001267 0.000000558 30 6 0.000001237 0.000002340 0.000001125 31 6 0.000001099 0.000002165 0.000000651 32 1 0.000004244 -0.000004182 -0.000000226 33 1 0.000004481 0.000000966 0.000001261 34 1 -0.000000835 -0.000000715 -0.000000521 35 1 0.000000031 0.000003082 0.000000929 36 1 -0.000000204 0.000002518 0.000000634 37 1 -0.000000348 0.000000379 -0.000000003 38 1 -0.000001175 -0.000001862 -0.000000844 39 1 -0.000003143 -0.000004064 -0.000001950 40 1 -0.000002413 -0.000001790 -0.000001169 41 1 -0.000001154 -0.000000994 -0.000000491 42 1 0.000000598 0.000001449 0.000000530 43 1 0.000002014 0.000003234 0.000001436 44 1 0.000002579 0.000001469 0.000001082 45 1 0.000001887 -0.000000151 0.000000365 46 1 -0.000002922 0.000001306 -0.000000298 47 1 -0.000002878 0.000003475 0.000000338 48 1 -0.000002270 0.000002501 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005505 RMS 0.000001885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000107 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= 8.55D-11 DEPred=-3.26D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00200 0.00252 0.00303 0.00376 0.00683 Eigenvalues --- 0.00915 0.01177 0.01430 0.01692 0.01800 Eigenvalues --- 0.01848 0.01891 0.01943 0.02116 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02404 0.02518 Eigenvalues --- 0.02670 0.02717 0.03781 0.03861 0.04606 Eigenvalues --- 0.05013 0.05101 0.05375 0.05477 0.05558 Eigenvalues --- 0.05709 0.05750 0.06028 0.06543 0.06928 Eigenvalues --- 0.07835 0.08190 0.08231 0.09649 0.12939 Eigenvalues --- 0.14914 0.15531 0.15921 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16037 Eigenvalues --- 0.16056 0.16125 0.16215 0.16701 0.17565 Eigenvalues --- 0.19087 0.19431 0.21740 0.22049 0.22278 Eigenvalues --- 0.22893 0.22943 0.23370 0.23868 0.24321 Eigenvalues --- 0.24653 0.24911 0.24995 0.25011 0.25132 Eigenvalues --- 0.25391 0.25761 0.26059 0.26604 0.27631 Eigenvalues --- 0.29585 0.30419 0.30794 0.31787 0.32519 Eigenvalues --- 0.33794 0.34631 0.34877 0.34983 0.35063 Eigenvalues --- 0.35173 0.35282 0.35392 0.35867 0.35952 Eigenvalues --- 0.35996 0.36020 0.36041 0.36089 0.36222 Eigenvalues --- 0.36478 0.36520 0.36741 0.37364 0.38776 Eigenvalues --- 0.39439 0.40868 0.41756 0.42888 0.43333 Eigenvalues --- 0.43640 0.44124 0.46152 0.46277 0.47176 Eigenvalues --- 0.47299 0.47526 0.48170 0.48306 0.48674 Eigenvalues --- 0.49012 0.49964 0.50697 0.52129 0.53056 Eigenvalues --- 0.53618 0.54023 0.55149 0.56072 0.60899 Eigenvalues --- 0.64154 0.68556 1.29065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.54418346D-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: 0.36158 0.63842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 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0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.129651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099823 6.702082 2 9 0 -1.709362 11.024754 3.033190 3 9 0 2.316033 9.186769 -0.080010 4 8 0 1.179732 8.318062 4.482413 5 7 0 1.080734 11.283608 4.984204 6 7 0 2.361069 11.070218 5.349717 7 7 0 2.169874 13.016203 4.216799 8 7 0 -0.477956 7.325380 6.511307 9 7 0 3.571158 4.011339 12.033621 10 6 0 2.970092 12.136220 4.868177 11 6 0 0.988202 12.440464 4.307641 12 6 0 0.046277 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315260 4.392888 15 6 0 -1.255339 7.085050 3.484846 16 6 0 -1.424482 7.891936 5.821394 17 6 0 -2.169797 7.374131 8.069781 18 6 0 -0.875851 7.028292 7.794870 19 6 0 2.817531 4.523257 11.316928 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203000 6.285330 10.081247 22 6 0 0.691505 5.673555 10.937462 23 6 0 1.888502 5.153243 10.435206 24 6 0 2.174776 5.253251 9.071257 25 6 0 1.270566 5.864733 8.223002 26 6 0 0.188450 9.632094 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412574 10.539326 0.150877 30 6 0 -0.617435 11.000304 0.958853 31 6 0 -0.707420 10.540684 2.257244 32 1 0 4.028827 12.286886 4.998381 33 1 0 0.053867 12.812395 3.921343 34 1 0 1.008403 7.866704 5.325717 35 1 0 -2.084546 8.968647 4.122047 36 1 0 -2.727071 7.230009 8.978971 37 1 0 -1.115780 6.699105 10.485750 38 1 0 0.474510 5.601334 11.993163 39 1 0 3.099697 4.850746 8.684577 40 1 0 1.485496 5.937199 7.167399 41 1 0 1.940649 8.479198 2.377238 42 1 0 0.521419 10.872244 -0.870346 43 1 0 -1.345849 11.710582 0.596888 44 1 0 -0.908377 10.830184 5.203852 45 1 0 0.195551 9.918130 6.240521 46 1 0 -0.401537 6.452384 3.719460 47 1 0 -2.168108 6.509003 3.625463 48 1 0 -1.191330 7.382899 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380029 3.414395 5.618626 3.009329 0.000000 6 N 6.192363 4.683671 5.747290 3.118034 1.348478 7 N 7.487649 4.518326 5.757473 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519859 9 N 9.329232 12.572973 13.232553 9.015959 10.429880 10 C 7.357291 5.147797 5.797551 4.234682 2.076074 11 C 6.301052 3.302319 5.621489 4.130548 1.343359 12 C 3.965797 2.907139 5.890828 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436822 3.823411 15 C 3.753635 3.991416 5.466271 2.906033 5.033210 16 C 1.732056 4.203545 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477733 4.997955 5.947332 18 C 2.538716 6.272165 8.767034 4.106251 5.462215 19 C 8.172785 11.462222 12.324367 7.987084 9.424553 20 C 3.975968 7.545813 9.497685 4.781328 6.237374 21 C 4.689597 8.625913 10.863472 6.114808 7.253317 22 C 6.060853 9.842612 11.677605 6.992813 8.189352 23 C 6.749918 10.109852 11.270398 6.778951 8.243015 24 C 6.283564 9.211679 9.961837 5.607197 7.366555 25 C 4.971302 7.901895 9.003829 4.474268 6.315858 26 C 5.201639 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736386 3.611922 2.346460 4.927956 4.935731 30 C 6.827431 2.344307 3.601858 4.779091 4.378069 31 C 5.525196 1.356578 4.054270 3.667802 3.344509 32 H 8.274156 6.195302 6.191481 4.912752 3.114164 33 H 6.218862 2.663354 5.854347 4.667055 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434690 35 H 2.842293 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126580 10.551159 6.055245 6.847570 37 H 4.412082 8.637375 11.384248 6.628005 7.490618 38 H 6.755333 10.698781 12.728238 8.018061 9.043299 39 H 7.106303 9.653166 9.809853 5.776394 7.690949 40 H 4.913046 7.292601 7.985890 3.601548 5.789151 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261585 2.556965 4.498578 5.743262 5.031814 44 H 3.697508 2.321898 6.404438 3.345359 2.051926 45 H 3.620797 3.891052 6.706746 2.572892 2.055824 46 H 4.226019 4.804992 5.412765 2.561887 5.209360 47 H 3.540334 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726062 4.680295 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796257 12.006409 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849818 0.000000 11 C 2.201876 1.317602 5.759327 11.722311 2.081982 12 C 2.438211 3.586494 3.289151 9.915017 3.465775 13 C 3.204466 4.416959 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464153 10.010025 5.716710 15 C 5.695412 6.888136 3.133935 10.287095 6.729204 16 C 4.965315 6.461596 1.301106 8.866071 6.183433 17 C 6.448919 8.093899 2.300771 7.744608 7.703650 18 C 5.726569 7.611446 1.376269 6.844333 7.031909 19 C 8.870099 11.088797 6.465765 1.159165 9.978320 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201179 9.237257 3.728508 4.819447 8.454438 22 C 7.945710 10.063169 4.866930 3.500990 9.153919 23 C 7.816400 10.028653 5.071024 2.586543 8.995756 24 C 6.908087 9.155828 4.228953 3.502546 8.103929 25 C 6.045001 8.246329 2.849687 4.821681 7.312646 26 C 3.639742 4.166816 4.413382 11.320060 4.272193 27 C 4.019915 4.535688 5.173060 11.537777 4.481423 28 C 4.987097 4.958796 6.515458 12.863245 5.143176 29 C 5.577313 5.074913 7.181752 13.920878 5.598560 30 C 5.306229 4.737843 6.659900 13.749197 5.426183 31 C 4.388556 4.271635 5.337405 12.510640 4.784014 32 H 2.094071 2.144406 6.871432 10.871464 1.077299 33 H 3.224688 2.146233 6.090820 12.475535 3.139757 34 H 3.477468 5.394075 1.976846 8.150308 4.720840 35 H 5.068260 5.872969 3.315120 10.915809 6.011621 36 H 7.335384 8.952005 3.340207 7.704441 8.568968 37 H 7.587750 9.486885 4.073725 5.620265 8.821207 38 H 8.809266 10.877792 5.824969 3.481229 9.984893 39 H 7.095682 9.354159 4.862768 3.484677 8.225560 40 H 5.515295 7.699786 2.492518 5.633741 6.776305 41 H 3.965574 4.901117 4.926609 10.764109 4.542944 42 H 6.489429 5.761338 8.250321 14.929343 6.365868 43 H 6.061411 5.212362 7.413743 14.637423 6.087070 44 H 3.281490 3.902382 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692451 8.935598 3.808061 46 H 5.622644 7.067052 2.926154 9.532380 6.707714 47 H 6.655162 7.842921 3.442555 10.482109 7.720816 48 H 5.889251 6.796279 4.133897 11.228956 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643599 4.773665 3.904012 4.684168 18 C 6.702766 4.262984 4.240912 3.657029 4.327071 19 C 10.731203 8.840050 8.887353 8.883171 9.191983 20 C 7.543061 5.242804 5.253157 4.913393 5.438842 21 C 8.522861 6.303622 6.508273 6.130716 6.727516 22 C 9.478060 7.376862 7.568558 7.321247 7.830964 23 C 9.563534 7.551218 7.590090 7.509484 7.869124 24 C 8.703793 6.694699 6.549648 6.559682 6.806552 25 C 7.658330 5.494604 5.295486 5.201497 5.506314 26 C 3.282504 2.527399 1.516877 2.515965 3.004961 27 C 4.006172 3.633794 2.525196 3.555855 3.570379 28 C 4.588012 4.769669 3.793192 4.696823 4.574575 29 C 4.606990 5.105486 4.333715 5.071825 5.082254 30 C 3.983279 4.384747 3.832076 4.405577 4.702848 31 C 3.269316 3.083171 2.547180 3.132701 3.707914 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692173 4.707534 5.891268 34 H 4.685741 2.629672 1.919821 2.489252 3.020649 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922968 5.584517 5.823656 4.937167 5.689676 37 H 8.692467 6.476431 6.810671 6.305111 7.012923 38 H 10.300720 8.246725 8.533932 8.253624 8.808249 39 H 9.012203 7.143652 6.881382 7.027709 7.141124 40 H 7.121655 4.993639 4.564452 4.567913 4.731906 41 H 4.508352 3.890295 2.720843 3.782160 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038825 43 H 4.444122 5.043216 4.676256 5.093722 5.453810 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275132 1.087446 2.157117 2.843998 4.210127 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586340 2.530925 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964291 4.393472 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266963 6.739080 27 C 4.829670 7.190750 6.535538 10.546585 7.370387 28 C 6.072750 8.468964 7.879736 11.890316 8.746483 29 C 6.522132 8.910452 8.509879 12.909593 9.522336 30 C 5.827313 8.131683 7.910423 12.690187 9.049161 31 C 4.498134 6.778732 6.559770 11.432960 7.716137 32 H 7.052057 8.484787 7.715506 10.082916 8.017581 33 H 5.477830 7.192284 7.023136 11.447372 8.015572 34 H 2.482995 4.227704 3.217152 7.095505 3.813920 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143747 41 H 4.850896 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970221 9.581978 13.932387 10.590946 43 H 6.471762 8.679161 8.599750 13.561365 9.809290 44 H 3.046476 4.663586 4.600958 9.540934 5.745942 45 H 2.627857 3.925939 3.451822 7.858075 4.312722 46 H 2.745333 4.785568 4.143141 8.473809 5.016512 47 H 2.699555 4.527738 4.395856 9.378614 5.559734 48 H 3.427598 5.714349 5.376029 10.151419 6.476085 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055816 9.006738 7.895915 6.684604 27 C 8.710166 9.624343 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743998 9.499083 8.426174 29 C 10.820705 11.836551 11.702806 10.517657 9.367346 30 C 10.277198 11.386844 11.413550 10.326478 9.094311 31 C 8.920622 10.049484 10.131258 9.093666 7.833723 32 H 8.930988 9.494554 9.221112 8.336536 7.697417 33 H 8.978473 10.029733 10.220514 9.389383 8.261636 34 H 5.155900 6.033408 5.851865 4.713770 3.531413 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717543 7.434476 6.438742 42 H 11.895459 12.902698 12.743288 11.538723 10.407947 43 H 10.986015 12.145945 12.257742 11.220822 9.958775 44 H 6.703897 7.875578 8.210801 7.454182 6.206348 45 H 5.301628 6.350090 6.570055 5.804437 4.638526 46 H 6.367076 7.341721 7.213411 6.059458 4.839747 47 H 6.751950 7.895612 8.041565 7.077727 5.777277 48 H 7.782843 8.869984 8.853401 7.735750 6.466127 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156865 5.156691 5.741478 6.295200 6.289740 33 H 3.372165 4.275039 4.701530 4.417231 3.537042 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153176 10.512201 11.130713 10.464723 38 H 10.034549 10.649937 12.032415 12.830718 12.332770 39 H 8.115930 8.191261 9.489108 10.602104 10.550874 40 H 5.859786 6.114920 7.462972 8.459451 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359913 3.613782 4.719056 5.486407 5.324579 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040382 3.797225 4.216024 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744135 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363591 5.229079 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760231 9.330555 8.029711 5.263594 5.198597 37 H 9.090259 9.370245 9.046095 5.700999 6.825397 38 H 10.980995 10.308091 10.831926 7.061996 8.935437 39 H 9.390428 8.351497 9.764904 4.975083 8.040532 40 H 7.078883 7.175771 7.736586 2.709686 5.586505 41 H 3.358034 5.072412 4.972003 3.152421 4.414308 42 H 3.376654 6.981768 5.190672 6.903739 5.944638 43 H 2.129093 6.970826 3.771632 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453363 45 H 4.131516 4.674176 3.711527 2.388712 3.253965 46 H 4.352682 7.436745 6.379490 2.562869 3.053879 47 H 4.501121 8.583172 6.690103 3.850252 2.510663 48 H 3.199861 7.605609 5.764097 3.660767 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846381 10.143850 7.368282 5.441927 42 H 10.992161 12.208867 13.901602 11.584581 9.481005 43 H 9.604303 11.088617 13.058013 11.499172 9.193481 44 H 5.524530 6.708746 8.680322 7.995860 5.790289 45 H 4.823570 5.486682 7.197600 6.331340 4.286126 46 H 5.803039 6.808355 8.363367 6.283015 3.964164 47 H 5.430685 6.943131 8.821887 7.489607 5.120653 48 H 6.718794 8.075274 9.859771 7.988838 5.621861 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375703 6.438426 6.187958 4.650316 4.327085 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318898 5.105519 4.706289 4.427598 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457306191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058900516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000014 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3005 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000099 0.000003350 0.000001100 2 9 0.000002071 0.000003003 0.000001363 3 9 -0.000001161 -0.000000814 -0.000000479 4 8 -0.000000538 -0.000000717 -0.000000336 5 7 0.000003126 -0.000000801 0.000000620 6 7 0.000002810 -0.000002294 -0.000000156 7 7 0.000004838 -0.000001696 0.000000559 8 7 -0.000000806 0.000000677 -0.000000243 9 7 -0.000002996 -0.000005473 -0.000002311 10 6 0.000003960 -0.000002960 0.000000119 11 6 0.000004093 -0.000000590 0.000000776 12 6 0.000002096 0.000000502 0.000000552 13 6 0.000000260 0.000000589 0.000000271 14 6 -0.000000569 0.000002155 0.000000482 15 6 -0.000002389 0.000002374 0.000000169 16 6 -0.000000853 0.000002013 0.000000362 17 6 -0.000000623 0.000002281 0.000000503 18 6 -0.000001174 0.000000812 0.000000193 19 6 -0.000002742 -0.000004358 -0.000002022 20 6 -0.000001349 -0.000000579 -0.000000396 21 6 -0.000001033 -0.000000625 -0.000000243 22 6 -0.000001345 -0.000001907 -0.000000941 23 6 -0.000002157 -0.000003152 -0.000001368 24 6 -0.000002541 -0.000003113 -0.000001344 25 6 -0.000001968 -0.000001885 -0.000001079 26 6 0.000000432 0.000000833 0.000000332 27 6 -0.000000414 -0.000000124 -0.000000123 28 6 -0.000000284 0.000000101 -0.000000069 29 6 0.000000533 0.000001315 0.000000504 30 6 0.000001309 0.000002319 0.000000979 31 6 0.000001170 0.000002099 0.000000889 32 1 0.000004220 -0.000004150 -0.000000266 33 1 0.000004414 0.000000792 0.000001221 34 1 -0.000000817 -0.000000738 -0.000000416 35 1 0.000000067 0.000003139 0.000000946 36 1 -0.000000240 0.000002597 0.000000656 37 1 -0.000000393 0.000000353 -0.000000010 38 1 -0.000001166 -0.000001889 -0.000000846 39 1 -0.000003170 -0.000004038 -0.000001930 40 1 -0.000002419 -0.000001768 -0.000001140 41 1 -0.000001121 -0.000001034 -0.000000553 42 1 0.000000565 0.000001462 0.000000546 43 1 0.000002031 0.000003237 0.000001423 44 1 0.000002541 0.000001513 0.000001040 45 1 0.000001875 -0.000000073 0.000000429 46 1 -0.000002963 0.000001296 -0.000000293 47 1 -0.000002943 0.000003403 0.000000323 48 1 -0.000002337 0.000002562 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001876 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 0.000000039 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-11 DEPred=-5.13D-11 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.21391730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87096 0.12904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45873 0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.64181 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14914 0.00000 -0.00000 0.00000 0.00000 2.14914 A41 2.14847 -0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A66 2.10288 -0.00000 -0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 -0.00000 0.00000 0.00000 2.06921 A73 2.07443 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0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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=-1.794957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099818 6.702080 2 9 0 -1.709360 11.024757 3.033193 3 9 0 2.316030 9.186769 -0.080011 4 8 0 1.179730 8.318057 4.482411 5 7 0 1.080737 11.283604 4.984204 6 7 0 2.361074 11.070210 5.349711 7 7 0 2.169877 13.016200 4.216802 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571162 4.011351 12.033624 10 6 0 2.970096 12.136213 4.868172 11 6 0 0.988205 12.440462 4.307646 12 6 0 0.046280 10.312477 5.238152 13 6 0 0.063993 9.133618 4.235429 14 6 0 -1.255445 8.315260 4.392888 15 6 0 -1.255343 7.085051 3.484845 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169801 7.374126 8.069779 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817533 4.523266 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203005 6.285324 10.081246 22 6 0 0.691501 5.673551 10.937462 23 6 0 1.888503 5.153249 10.435208 24 6 0 2.174781 5.253263 9.071259 25 6 0 1.270569 5.864742 8.223004 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219076 9.180635 1.990393 28 6 0 1.312071 9.638366 0.689186 29 6 0 0.412574 10.539329 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707419 10.540686 2.257246 32 1 0 4.028832 12.286877 4.998372 33 1 0 0.053868 12.812397 3.921354 34 1 0 1.008402 7.866700 5.325715 35 1 0 -2.084546 8.968649 4.122047 36 1 0 -2.727075 7.230002 8.978968 37 1 0 -1.115789 6.699092 10.485748 38 1 0 0.474503 5.601326 11.993162 39 1 0 3.099705 4.850765 8.684581 40 1 0 1.485502 5.937213 7.167402 41 1 0 1.940646 8.479194 2.377235 42 1 0 0.521419 10.872248 -0.870344 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908374 10.830182 5.203855 45 1 0 0.195555 9.918126 6.240521 46 1 0 -0.401542 6.452383 3.719457 47 1 0 -2.168113 6.509005 3.625461 48 1 0 -1.191334 7.382901 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841166 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215839 4.781374 0.000000 5 N 5.380034 3.414394 5.618625 3.009329 0.000000 6 N 6.192369 4.683668 5.747283 3.118033 1.348478 7 N 7.487654 4.518324 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519857 9 N 9.329232 12.572968 13.232553 9.015957 10.429870 10 C 7.357296 5.147794 5.797546 4.234682 2.076074 11 C 6.301055 3.302318 5.621492 4.130551 1.343359 12 C 3.965802 2.907139 5.890827 2.415277 1.441415 13 C 3.993305 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753633 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298888 17 C 1.712432 6.237493 9.477734 4.997957 5.947335 18 C 2.538716 6.272165 8.767035 4.106252 5.462215 19 C 8.172785 11.462218 12.324368 7.987083 9.424545 20 C 3.975968 7.545811 9.497686 4.781328 6.237371 21 C 4.689597 8.625913 10.863474 6.114811 7.253319 22 C 6.060854 9.842611 11.677607 6.992815 8.189351 23 C 6.749918 10.109849 11.270399 6.778950 8.243008 24 C 6.283565 9.211674 9.961836 5.607193 7.366544 25 C 4.971302 7.901890 9.003828 4.474265 6.315847 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736387 3.611922 2.346460 4.927956 4.935729 30 C 6.827432 2.344307 3.601858 4.779091 4.378067 31 C 5.525198 1.356578 4.054270 3.667802 3.344507 32 H 8.274163 6.195298 6.191473 4.912751 3.114164 33 H 6.218864 2.663355 5.854356 4.667059 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126581 10.551159 6.055247 6.847574 37 H 4.412083 8.637377 11.384252 6.628009 7.490625 38 H 6.755333 10.698780 12.728242 8.018064 9.043301 39 H 7.106304 9.653159 9.809851 5.776388 7.690933 40 H 4.913047 7.292594 7.985887 3.601540 5.789135 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895573 43 H 7.261586 2.556965 4.498578 5.743262 5.031812 44 H 3.697512 2.321898 6.404438 3.345359 2.051926 45 H 3.620803 3.891052 6.706745 2.572892 2.055824 46 H 4.226017 4.804992 5.412766 2.561886 5.209360 47 H 3.540330 4.577472 6.403787 3.900652 5.932791 48 H 4.648112 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682904 0.000000 9 N 9.796249 12.006399 7.607505 0.000000 10 C 1.318768 1.356101 6.142725 10.849809 0.000000 11 C 2.201876 1.317602 5.759325 11.722300 2.081982 12 C 2.438211 3.586494 3.289148 9.915009 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133937 10.287099 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448925 8.093901 2.300771 7.744609 7.703655 18 C 5.726571 7.611446 1.376269 6.844333 7.031911 19 C 8.870092 11.088787 6.465765 1.159165 9.978312 20 C 6.204462 8.280978 2.455568 5.378261 7.499944 21 C 7.201185 9.237260 3.728509 4.819447 8.454443 22 C 7.945713 10.063168 4.866931 3.500989 9.153921 23 C 7.816395 10.028646 5.071024 2.586543 8.995750 24 C 6.908075 9.155816 4.228953 3.502546 8.103917 25 C 6.044991 8.246318 2.849687 4.821681 7.312636 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019909 4.535689 5.173060 11.537776 4.481420 28 C 4.987091 4.958797 6.515458 12.863244 5.143171 29 C 5.577306 5.074912 7.181752 13.920877 5.598554 30 C 5.306223 4.737841 6.659900 13.749194 5.426178 31 C 4.388551 4.271634 5.337404 12.510637 4.784010 32 H 2.094071 2.144406 6.871431 10.871456 1.077299 33 H 3.224688 2.146233 6.090817 12.475524 3.139757 34 H 3.477467 5.394077 1.976846 8.150306 4.720840 35 H 5.068259 5.872969 3.315120 10.915808 6.011620 36 H 7.335391 8.952008 3.340207 7.704442 8.568974 37 H 7.587762 9.486893 4.073726 5.620265 8.821219 38 H 8.809273 10.877795 5.824970 3.481228 9.984899 39 H 7.095664 9.354142 4.862768 3.484676 8.225542 40 H 5.515278 7.699771 2.492517 5.633741 6.776288 41 H 3.965569 4.901120 4.926610 10.764109 4.542942 42 H 6.489422 5.761336 8.250321 14.929341 6.365862 43 H 6.061405 5.212359 7.413743 14.637420 6.087065 44 H 3.281490 3.902381 3.765411 10.639945 4.106206 45 H 2.609658 4.194217 2.692447 8.935589 3.808062 46 H 5.622642 7.067053 2.926156 9.532385 6.707713 47 H 6.655160 7.842922 3.442557 10.482116 7.720815 48 H 5.889248 6.796279 4.133899 11.228960 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056516 4.643602 4.773666 3.904012 4.684167 18 C 6.702765 4.262983 4.240912 3.657029 4.327072 19 C 10.731193 8.840042 8.887350 8.883171 9.191987 20 C 7.543058 5.242801 5.253156 4.913393 5.438844 21 C 8.522861 6.303623 6.508275 6.130717 6.727517 22 C 9.478057 7.376860 7.568558 7.321248 7.830966 23 C 9.563526 7.551212 7.590088 7.509484 7.869128 24 C 8.703781 6.694690 6.549644 6.559682 6.806557 25 C 7.658320 5.494595 5.295482 5.201498 5.506318 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633793 2.525196 3.555856 3.570379 28 C 4.588015 4.769669 3.793192 4.696824 4.574575 29 C 4.606992 5.105486 4.333715 5.071825 5.082255 30 C 3.983280 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825530 3.692176 4.707535 5.891271 34 H 4.685742 2.629671 1.919821 2.489252 3.020649 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922970 5.584519 5.823657 4.937167 5.689675 37 H 8.692472 6.476436 6.810675 6.305113 7.012923 38 H 10.300720 8.246725 8.533934 8.253625 8.808250 39 H 9.012187 7.143639 6.881376 7.027709 7.141130 40 H 7.121641 4.993626 4.564445 4.567913 4.731912 41 H 4.508356 3.890295 2.720842 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713763 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266960 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370388 28 C 6.072751 8.468965 7.879737 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432957 7.716136 32 H 7.052058 8.484793 7.715508 10.082909 8.017581 33 H 5.477830 7.192283 7.023134 11.447362 8.015567 34 H 2.482996 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029919 2.675849 4.581717 2.143748 41 H 4.850897 7.107884 6.276031 9.815113 6.929830 42 H 7.579455 9.970222 9.581979 13.932385 10.590946 43 H 6.471762 8.679162 8.599750 13.561362 9.809289 44 H 3.046476 4.663587 4.600956 9.540925 5.745938 45 H 2.627858 3.925943 3.451821 7.858067 4.312718 46 H 2.745333 4.785567 4.143142 8.473814 5.016514 47 H 2.699555 4.527737 4.395857 9.378620 5.559737 48 H 3.427597 5.714348 5.376030 10.151423 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015680 9.055817 9.006736 7.895912 6.684601 27 C 8.710169 9.624344 9.379918 8.153299 7.059974 28 C 10.087078 11.005999 10.743998 9.499081 8.426172 29 C 10.820707 11.836552 11.702805 10.517655 9.367344 30 C 10.277199 11.386844 11.413548 10.326475 9.094308 31 C 8.920623 10.049484 10.131256 9.093662 7.833719 32 H 8.930995 9.494558 9.221108 8.336524 7.697407 33 H 8.978471 10.029729 10.220506 9.389372 8.261626 34 H 5.155903 6.033409 5.851864 4.713766 3.531409 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292171 9.094475 8.717543 7.434475 6.438741 42 H 11.895461 12.902699 12.743287 11.538721 10.407945 43 H 10.986016 12.145945 12.257739 11.220818 9.958772 44 H 6.703896 7.875575 8.210794 7.454172 6.206339 45 H 5.301628 6.350088 6.570047 5.804426 4.638514 46 H 6.367078 7.341724 7.213415 6.059465 4.839753 47 H 6.751951 7.895614 8.041571 7.077735 5.777284 48 H 7.782844 8.869985 8.853404 7.735755 6.466130 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156685 5.741471 6.295192 6.289733 33 H 3.372170 4.275046 4.701538 4.417238 3.537048 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235231 8.259374 9.530761 9.937012 9.109775 37 H 8.321544 9.153180 10.512205 11.130716 10.464726 38 H 10.034551 10.649940 12.032418 12.830720 12.332771 39 H 8.115924 8.191257 9.489105 10.602100 10.550869 40 H 5.859780 6.114915 7.462968 8.459447 8.282712 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359913 3.613783 4.719057 5.486408 5.324580 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917102 4.151683 0.000000 34 H 4.416984 5.363591 5.229081 0.000000 35 H 2.800940 7.010847 4.403124 3.497061 0.000000 36 H 7.760231 9.330563 8.029710 5.263595 5.198597 37 H 9.090262 9.370259 9.046097 5.701003 6.825398 38 H 10.980996 10.308099 10.831923 7.061998 8.935437 39 H 9.390423 8.351478 9.764889 4.975078 8.040531 40 H 7.078877 7.175754 7.736574 2.709678 5.586505 41 H 3.358034 5.072408 4.972010 3.152422 4.414308 42 H 3.376654 6.981759 5.190679 6.903740 5.944638 43 H 2.129093 6.970819 3.771636 6.532972 4.526658 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711525 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199862 7.605605 5.764101 3.660767 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269029 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300699 4.942762 4.289724 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846386 10.143853 7.368279 5.441923 42 H 10.992162 12.208870 13.901604 11.584577 9.481002 43 H 9.604303 11.088620 13.058014 11.499166 9.193476 44 H 5.524531 6.708749 8.680321 7.995848 5.790277 45 H 4.823574 5.486689 7.197600 6.331324 4.286110 46 H 5.803038 6.808355 8.363369 6.283022 3.964172 47 H 5.430683 6.943130 8.821888 7.489617 5.120663 48 H 6.718793 8.075274 9.859773 7.988843 5.621866 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375703 6.438427 6.187960 4.650316 4.327085 47 H 4.724576 6.817898 6.074933 4.769784 4.903832 48 H 3.318897 5.105520 4.706291 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458337284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059931600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2529 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3167 437. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000003380 0.000001082 2 9 0.000002051 0.000003007 0.000001372 3 9 -0.000001188 -0.000000797 -0.000000452 4 8 -0.000000539 -0.000000735 -0.000000346 5 7 0.000003173 -0.000000823 0.000000594 6 7 0.000002843 -0.000002219 -0.000000053 7 7 0.000004841 -0.000001734 0.000000514 8 7 -0.000000826 0.000000614 -0.000000208 9 7 -0.000002954 -0.000005533 -0.000002280 10 6 0.000003935 -0.000003003 0.000000140 11 6 0.000004073 -0.000000511 0.000000731 12 6 0.000002053 0.000000489 0.000000571 13 6 0.000000250 0.000000559 0.000000310 14 6 -0.000000565 0.000002108 0.000000473 15 6 -0.000002354 0.000002363 0.000000171 16 6 -0.000000796 0.000002012 0.000000473 17 6 -0.000000547 0.000002312 0.000000456 18 6 -0.000001142 0.000000820 0.000000124 19 6 -0.000002969 -0.000004185 -0.000002219 20 6 -0.000001335 -0.000000563 -0.000000438 21 6 -0.000001021 -0.000000601 -0.000000217 22 6 -0.000001162 -0.000001963 -0.000000982 23 6 -0.000002083 -0.000003204 -0.000001309 24 6 -0.000002605 -0.000003145 -0.000001187 25 6 -0.000001941 -0.000001928 -0.000001083 26 6 0.000000471 0.000000801 0.000000348 27 6 -0.000000375 -0.000000116 -0.000000169 28 6 -0.000000281 0.000000105 -0.000000078 29 6 0.000000540 0.000001291 0.000000525 30 6 0.000001329 0.000002315 0.000000921 31 6 0.000001131 0.000002140 0.000000885 32 1 0.000004202 -0.000004143 -0.000000260 33 1 0.000004423 0.000000771 0.000001203 34 1 -0.000000821 -0.000000725 -0.000000411 35 1 0.000000053 0.000003161 0.000000938 36 1 -0.000000258 0.000002594 0.000000698 37 1 -0.000000405 0.000000384 -0.000000014 38 1 -0.000001176 -0.000001857 -0.000000868 39 1 -0.000003219 -0.000004045 -0.000001950 40 1 -0.000002448 -0.000001783 -0.000001124 41 1 -0.000001122 -0.000001025 -0.000000546 42 1 0.000000557 0.000001459 0.000000556 43 1 0.000002024 0.000003229 0.000001424 44 1 0.000002549 0.000001515 0.000001036 45 1 0.000001872 -0.000000068 0.000000425 46 1 -0.000002982 0.000001312 -0.000000296 47 1 -0.000002957 0.000003398 0.000000325 48 1 -0.000002340 0.000002567 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005533 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000062 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= 8.64D-12 DEPred=-1.79D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.41636226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -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 0.000399 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.423508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099893 6.702110 2 9 0 -1.709389 11.024724 3.033152 3 9 0 2.316075 9.186774 -0.079979 4 8 0 1.179742 8.318106 4.482443 5 7 0 1.080693 11.283643 4.984210 6 7 0 2.361016 11.070284 5.349783 7 7 0 2.169840 13.016228 4.216792 8 7 0 -0.477956 7.325372 6.511305 9 7 0 3.571141 4.011240 12.033569 10 6 0 2.970043 12.136279 4.868234 11 6 0 0.988174 12.440473 4.307601 12 6 0 0.046241 10.312509 5.238145 13 6 0 0.063989 9.133639 4.235437 14 6 0 -1.255434 8.315256 4.392890 15 6 0 -1.255296 7.085035 3.484864 16 6 0 -1.424477 7.891948 5.821399 17 6 0 -2.169771 7.374195 8.069807 18 6 0 -0.875839 7.028313 7.794879 19 6 0 2.817519 4.523180 11.316887 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202948 6.285399 10.081259 22 6 0 0.691552 5.673599 10.937462 23 6 0 1.888496 5.153193 10.435179 24 6 0 2.174725 5.253132 9.071215 25 6 0 1.270521 5.864639 8.222972 26 6 0 0.188453 9.632097 2.808214 27 6 0 1.219098 9.180648 1.990413 28 6 0 1.312098 9.638362 0.689200 29 6 0 0.412588 10.539299 0.150870 30 6 0 -0.617439 11.000268 0.958828 31 6 0 -0.707429 10.540663 2.257224 32 1 0 4.028770 12.286965 4.998480 33 1 0 0.053850 12.812380 3.921253 34 1 0 1.008405 7.866737 5.325739 35 1 0 -2.084546 8.968625 4.122032 36 1 0 -2.727035 7.230094 8.979006 37 1 0 -1.115685 6.699250 10.485780 38 1 0 0.474593 5.601432 11.993174 39 1 0 3.099606 4.850554 8.684516 40 1 0 1.485414 5.937053 7.167358 41 1 0 1.940678 8.479229 2.377275 42 1 0 0.521438 10.872205 -0.870357 43 1 0 -1.345862 11.710527 0.596845 44 1 0 -0.908419 10.830201 5.203823 45 1 0 0.195499 9.918169 6.240521 46 1 0 -0.401486 6.452386 3.719499 47 1 0 -2.168056 6.508974 3.625475 48 1 0 -1.191275 7.382870 2.439848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841140 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650780 4.215839 4.781374 0.000000 5 N 5.379965 3.414413 5.618633 3.009318 0.000000 6 N 6.192285 4.683700 5.747343 3.118040 1.348478 7 N 7.487590 4.518352 5.757460 4.808660 2.185640 8 N 2.551289 5.224861 7.397057 2.801742 4.519880 9 N 9.329231 12.573005 13.232513 9.015952 10.429940 10 C 7.357217 5.147831 5.797592 4.234674 2.076074 11 C 6.301002 3.302334 5.621453 4.130518 1.343360 12 C 3.965739 2.907143 5.890830 2.415275 1.441415 13 C 3.993280 2.857720 4.868011 1.403926 2.493364 14 C 2.843920 3.065319 5.789800 2.436824 3.823411 15 C 3.753674 3.991416 5.466270 2.906034 5.033209 16 C 1.732055 4.203544 7.105953 2.959116 4.298878 17 C 1.712432 6.237484 9.477725 4.997937 5.947285 18 C 2.538715 6.272172 8.767021 4.106240 5.462207 19 C 8.172783 11.462253 12.324331 7.987077 9.424608 20 C 3.975968 7.545829 9.497664 4.781318 6.237389 21 C 4.689600 8.625913 10.863435 6.114774 7.253281 22 C 6.060856 9.842620 11.677564 6.992783 8.189337 23 C 6.749917 10.109879 11.270367 6.778944 8.243060 24 C 6.283561 9.211722 9.961821 5.607217 7.366653 25 C 4.971298 7.901935 9.003820 4.474293 6.315950 26 C 5.201624 2.364701 3.614795 2.347822 2.873788 27 C 6.351860 3.614410 2.343058 2.637374 3.661224 28 C 7.501668 4.067615 1.342959 4.018618 4.605172 29 C 7.736379 3.611922 2.346460 4.927956 4.935746 30 C 6.827420 2.344307 3.601858 4.779091 4.378088 31 C 5.525180 1.356578 4.054270 3.667802 3.344526 32 H 8.274077 6.195339 6.191547 4.912749 3.114164 33 H 6.218830 2.663352 5.854275 4.667019 2.126340 34 H 4.151489 4.755548 5.716143 0.971719 3.434693 35 H 2.842297 2.356681 6.088509 3.347931 4.015146 36 H 2.443601 7.126570 10.551150 6.055225 6.847513 37 H 4.412088 8.637354 11.384201 6.627951 7.490528 38 H 6.755338 10.698779 12.728188 8.018019 9.043255 39 H 7.106298 9.653223 9.809847 5.776436 7.691093 40 H 4.913037 7.292655 7.985899 3.601613 5.789297 41 H 6.503324 4.498079 2.584500 2.244264 3.924338 42 H 8.760329 4.498581 2.585748 5.967349 5.895592 43 H 7.261573 2.556965 4.498578 5.743263 5.031836 44 H 3.697455 2.321896 6.404435 3.345359 2.051928 45 H 3.620718 3.891051 6.706751 2.572892 2.055822 46 H 4.226052 4.804993 5.412768 2.561889 5.209356 47 H 3.540397 4.577469 6.403783 3.900654 5.932790 48 H 4.648152 3.726064 4.680289 3.266279 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682922 0.000000 9 N 9.796300 12.006475 7.607500 0.000000 10 C 1.318768 1.356101 6.142735 10.849867 0.000000 11 C 2.201876 1.317602 5.759349 11.722384 2.081982 12 C 2.438211 3.586493 3.289179 9.915074 3.465775 13 C 3.204480 4.416950 2.956875 9.967445 4.226279 14 C 4.645916 5.819162 2.464148 10.010014 5.716715 15 C 5.695423 6.888129 3.133906 10.287034 6.729210 16 C 4.965299 6.461588 1.301107 8.866067 6.183419 17 C 6.448847 8.093854 2.300771 7.744608 7.703583 18 C 5.726539 7.611438 1.376269 6.844331 7.031883 19 C 8.870135 11.088854 6.465760 1.159165 9.978360 20 C 6.204454 8.280993 2.455567 5.378259 7.499939 21 C 7.201104 9.237215 3.728504 4.819446 8.454365 22 C 7.945658 10.063148 4.866926 3.500989 9.153867 23 C 7.816425 10.028699 5.071021 2.586542 8.995783 24 C 6.908184 9.155932 4.228952 3.502544 8.104029 25 C 6.045092 8.246422 2.849687 4.821679 7.312736 26 C 3.639778 4.166813 4.413385 11.320062 4.272219 27 C 4.019958 4.535674 5.173055 11.537758 4.481452 28 C 4.987150 4.958791 6.515452 12.863222 5.143219 29 C 5.577367 5.074922 7.181750 13.920868 5.598611 30 C 5.306278 4.737863 6.659903 13.749204 5.426233 31 C 4.388596 4.271651 5.337411 12.510654 4.784054 32 H 2.094071 2.144407 6.871435 10.871501 1.077299 33 H 3.224689 2.146232 6.090849 12.475620 3.139757 34 H 3.477477 5.394066 1.976843 8.150304 4.720840 35 H 5.068270 5.872978 3.315122 10.915809 6.011632 36 H 7.335296 8.951949 3.340207 7.704440 8.568885 37 H 7.587612 9.486785 4.073719 5.620266 8.821071 38 H 8.809176 10.877737 5.824964 3.481229 9.984802 39 H 7.095844 9.354317 4.862769 3.484674 8.225727 40 H 5.515462 7.699935 2.492520 5.633740 6.776467 41 H 3.965609 4.901092 4.926599 10.764077 4.542960 42 H 6.489486 5.761350 8.250317 14.929328 6.365923 43 H 6.061458 5.212393 7.413749 14.637438 6.087123 44 H 3.281486 3.902387 3.765452 10.640025 4.106206 45 H 2.609645 4.194218 2.692482 8.935669 3.808054 46 H 5.622653 7.067039 2.926112 9.532299 6.707715 47 H 6.655170 7.842917 3.442522 10.482038 7.720821 48 H 5.889271 6.796274 4.133871 11.228890 6.768199 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434309 1.547732 0.000000 14 C 4.696644 2.529394 1.560583 0.000000 15 C 5.864365 3.896740 2.549637 1.529038 0.000000 16 C 5.366708 2.891766 2.504517 1.499468 2.477727 17 C 7.056485 4.643565 4.773649 3.904014 4.684184 18 C 6.702770 4.262987 4.240908 3.657026 4.327058 19 C 10.731269 8.840103 8.887362 8.883160 9.191926 20 C 7.543087 5.242829 5.253159 4.913388 5.438812 21 C 8.522842 6.303607 6.508254 6.130709 6.727502 22 C 9.478061 7.376864 7.568544 7.321239 7.830938 23 C 9.563590 7.551266 7.590098 7.509475 7.869074 24 C 8.703895 6.694786 6.549679 6.559674 6.806484 25 C 7.658423 5.494689 5.295519 5.201491 5.506250 26 C 3.282483 2.527400 1.516877 2.515965 3.004961 27 C 4.006138 3.633795 2.525196 3.555855 3.570379 28 C 4.587982 4.769672 3.793193 4.696823 4.574574 29 C 4.606971 5.105489 4.333715 5.071824 5.082253 30 C 3.983273 4.384750 3.832077 4.405577 4.702847 31 C 3.269311 3.083174 2.547181 3.132701 3.707914 32 H 3.121875 4.451568 5.123006 6.638074 7.567857 33 H 1.077285 2.825530 3.692147 4.707525 5.891246 34 H 4.685732 2.629683 1.919823 2.489246 3.020632 35 H 4.640019 2.755356 2.157845 1.089807 2.154426 36 H 7.922932 5.584476 5.823637 4.937170 5.689697 37 H 8.692397 6.476372 6.810630 6.305103 7.012928 38 H 10.300693 8.246705 8.533907 8.253615 8.808231 39 H 9.012347 7.143771 6.881431 7.027702 7.141040 40 H 7.121793 4.993766 4.564512 4.567907 4.731819 41 H 4.508312 3.890294 2.720841 3.782159 3.658521 42 H 5.430337 6.152468 5.413039 6.115311 6.038823 43 H 4.444126 5.043220 4.676257 5.093721 5.453809 44 H 2.644477 1.086535 2.182126 2.665141 4.135386 45 H 3.275138 1.087446 2.157116 2.843990 4.210120 46 H 6.175290 4.172205 2.769833 2.157074 1.088250 47 H 6.753500 4.687291 3.498992 2.164361 1.088462 48 H 5.815311 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716444 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219095 0.000000 21 C 4.713760 3.016589 2.496445 3.708829 1.398606 22 C 5.964289 4.393477 3.764013 2.446868 2.417010 23 C 6.305833 5.195899 4.257795 1.427378 2.791718 24 C 5.520770 4.937243 3.753165 2.447255 2.417287 25 C 4.140114 3.760030 2.478763 3.710124 1.397989 26 C 3.835225 6.192229 5.725315 10.266964 6.739078 27 C 4.829668 7.190739 6.535528 10.546567 7.370375 28 C 6.072748 8.468956 7.879727 11.890295 8.746470 29 C 6.522130 8.910445 8.509873 12.909583 9.522329 30 C 5.827312 8.131676 7.910422 12.690193 9.049163 31 C 4.498133 6.778723 6.559770 11.432973 7.716143 32 H 7.052040 8.484708 7.715469 10.082944 8.017562 33 H 5.477833 7.192277 7.023157 11.447450 8.015613 34 H 2.482988 4.227683 3.217139 7.095500 3.813910 35 H 2.117257 4.258450 4.326151 9.775386 5.690979 36 H 3.479251 1.076081 2.206761 6.598117 2.933464 37 H 4.824348 2.720951 2.721537 4.571226 2.155254 38 H 6.851550 5.052540 4.635229 2.666326 3.396783 39 H 6.157502 5.874773 4.619335 2.667607 3.396988 40 H 3.755087 4.029909 2.675846 4.581718 2.143747 41 H 4.850893 7.107869 6.276015 9.815082 6.929808 42 H 7.579453 9.970215 9.581972 13.932373 10.590938 43 H 6.471761 8.679156 8.599752 13.561379 9.809296 44 H 3.046481 4.663566 4.600976 9.541000 5.745981 45 H 2.627843 3.925887 3.451820 7.858141 4.312752 46 H 2.745329 4.785576 4.143117 8.473732 5.016466 47 H 2.699558 4.527769 4.395846 9.378548 5.559702 48 H 3.427598 5.714364 5.376017 10.151358 6.476055 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006738 7.895935 6.684626 27 C 8.710136 9.624312 9.379902 8.153304 7.059983 28 C 10.087046 11.005967 10.743979 9.499081 8.426176 29 C 10.820683 11.836530 11.702797 10.517664 9.367355 30 C 10.277185 11.386834 11.413555 10.326498 9.094332 31 C 8.920611 10.049478 10.131270 9.093694 7.833750 32 H 8.930894 9.494480 9.221127 8.336634 7.697504 33 H 8.978480 10.029759 10.220583 9.389486 8.261730 34 H 5.155868 6.033381 5.851860 4.713791 3.531439 35 H 6.800919 8.063126 8.378450 7.512702 6.140759 36 H 2.911774 4.236149 5.266601 5.286221 4.291446 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292128 9.094432 8.717515 7.434468 6.438740 42 H 11.895436 12.902675 12.743276 11.538725 10.407952 43 H 10.986008 12.145942 12.257754 11.220848 9.958799 44 H 6.703902 7.875600 8.210862 7.454274 6.206436 45 H 5.301608 6.350095 6.570114 5.804544 4.638631 46 H 6.367047 7.341678 7.213341 6.059368 4.839662 47 H 6.751947 7.895592 8.041507 7.077639 5.777193 48 H 7.782827 8.869954 8.853348 7.735681 6.466064 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156901 5.156736 5.741542 6.295271 6.289804 33 H 3.372117 4.274976 4.701462 4.417169 3.536995 34 H 3.182256 3.590982 4.972764 5.854644 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235217 8.259361 9.530751 9.937004 9.109767 37 H 8.321502 9.153131 10.512160 11.130677 10.464694 38 H 10.034522 10.649897 12.032375 12.830688 12.332751 39 H 8.115965 8.191278 9.489118 10.602122 10.550908 40 H 5.859829 6.114948 7.462992 8.459476 8.282752 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192059 5.170396 5.230872 4.258353 45 H 3.444216 4.433408 5.669414 6.125095 5.452347 46 H 3.359915 3.613786 4.719060 5.486409 5.324582 47 H 3.996868 4.613468 5.525057 5.914062 5.448591 48 H 2.664275 3.040378 3.797221 4.216022 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744183 0.000000 33 H 2.917059 4.151683 0.000000 34 H 4.416985 5.363593 5.229068 0.000000 35 H 2.800940 7.010861 4.403124 3.497058 0.000000 36 H 7.760221 9.330457 8.029701 5.263571 5.198603 37 H 9.090230 9.370083 9.046060 5.700948 6.825398 38 H 10.980980 10.307972 10.831930 7.061958 8.935439 39 H 9.390471 8.351672 9.765039 4.975124 8.040535 40 H 7.078927 7.175938 7.736711 2.709756 5.586506 41 H 3.358034 5.072445 4.971940 3.152415 4.414308 42 H 3.376654 6.981846 5.190611 6.903737 5.944637 43 H 2.129093 6.970893 3.771599 6.532973 4.526656 44 H 2.967605 5.151715 2.549506 3.531459 2.453368 45 H 4.131518 4.674166 3.711540 2.388727 3.253958 46 H 4.352684 7.436752 6.379464 2.562848 3.053879 47 H 4.501118 8.583180 6.690088 3.850237 2.510662 48 H 3.199861 7.605630 5.764067 3.660749 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269055 0.000000 38 H 4.689155 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284693 4.941954 2.467360 0.000000 41 H 8.181120 8.846330 10.143798 7.368289 5.441950 42 H 10.992156 12.208832 13.901571 11.584594 9.481025 43 H 9.604297 11.088594 13.058002 11.499210 9.193517 44 H 5.524503 6.708710 8.680325 7.995978 5.790407 45 H 4.823510 5.486609 7.197578 6.331483 4.286280 46 H 5.803052 6.808347 8.363333 6.282906 3.964050 47 H 5.430724 6.943161 8.821883 7.489494 5.120534 48 H 6.718815 8.075275 9.859750 7.988752 5.621779 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651215 6.240346 4.710687 0.000000 45 H 4.476703 7.181992 6.118776 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650319 4.327078 47 H 4.724575 6.817893 6.074928 4.769787 4.903823 48 H 3.318893 5.105516 4.706290 4.427601 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457917856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059512100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000025 0.000031 -0.000034 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000220 0.000003329 0.000000753 2 9 0.000002136 0.000003031 0.000001276 3 9 -0.000000894 -0.000000907 -0.000000664 4 8 -0.000000863 -0.000000623 -0.000000432 5 7 0.000003381 -0.000000508 -0.000000158 6 7 0.000002835 -0.000002255 0.000000358 7 7 0.000004838 -0.000001805 0.000000423 8 7 -0.000001362 0.000000706 0.000000314 9 7 -0.000002998 -0.000005440 -0.000002267 10 6 0.000004085 -0.000003142 -0.000000103 11 6 0.000003989 0.000000004 0.000001516 12 6 0.000001813 -0.000000026 0.000000529 13 6 0.000000563 0.000000719 -0.000000027 14 6 -0.000000854 0.000001955 0.000000552 15 6 -0.000002197 0.000002431 0.000000201 16 6 -0.000000155 0.000001927 0.000000328 17 6 -0.000000248 0.000002136 0.000000576 18 6 -0.000000629 0.000000633 -0.000000129 19 6 -0.000002229 -0.000004734 -0.000001595 20 6 -0.000001284 -0.000000559 -0.000000531 21 6 -0.000001047 -0.000000583 -0.000000828 22 6 -0.000001489 -0.000001858 -0.000000775 23 6 -0.000002453 -0.000002970 -0.000001584 24 6 -0.000002426 -0.000003103 -0.000001624 25 6 -0.000002611 -0.000001532 -0.000000929 26 6 0.000000158 0.000001011 0.000000334 27 6 -0.000000500 0.000000019 -0.000000210 28 6 -0.000000554 0.000000127 0.000000422 29 6 0.000000436 0.000001404 0.000000408 30 6 0.000001416 0.000002229 0.000000917 31 6 0.000001423 0.000001879 0.000001170 32 1 0.000004179 -0.000004119 -0.000000312 33 1 0.000004395 0.000000499 0.000001218 34 1 -0.000000756 -0.000000804 -0.000000295 35 1 0.000000093 0.000003215 0.000000973 36 1 -0.000000346 0.000002715 0.000000738 37 1 -0.000000423 0.000000321 0.000000029 38 1 -0.000001121 -0.000001928 -0.000000796 39 1 -0.000003139 -0.000004054 -0.000001877 40 1 -0.000002404 -0.000001774 -0.000001008 41 1 -0.000001049 -0.000001098 -0.000000642 42 1 0.000000524 0.000001474 0.000000579 43 1 0.000002048 0.000003243 0.000001399 44 1 0.000002589 0.000001529 0.000000985 45 1 0.000001891 0.000000071 0.000000462 46 1 -0.000003067 0.000001303 -0.000000302 47 1 -0.000003044 0.000003288 0.000000295 48 1 -0.000002429 0.000002624 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000113 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= 6.64D-11 DEPred=-4.42D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.03488751D-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: 0.36156 0.63844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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-0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02944 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.999982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901358 8.099844 6.702090 2 9 0 -1.709370 11.024744 3.033178 3 9 0 2.316048 9.186774 -0.079999 4 8 0 1.179734 8.318074 4.482422 5 7 0 1.080721 11.283618 4.984206 6 7 0 2.361053 11.070237 5.349736 7 7 0 2.169862 13.016211 4.216800 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571153 4.011311 12.033605 10 6 0 2.970076 12.136237 4.868194 11 6 0 0.988192 12.440467 4.307632 12 6 0 0.046266 10.312488 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255441 8.315258 4.392888 15 6 0 -1.255326 7.085045 3.484851 16 6 0 -1.424481 7.891939 5.821395 17 6 0 -2.169790 7.374150 8.069789 18 6 0 -0.875848 7.028298 7.794873 19 6 0 2.817527 4.523235 11.316915 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202982 6.285356 10.081251 22 6 0 0.691522 5.673573 10.937463 23 6 0 1.888501 5.153229 10.435198 24 6 0 2.174759 5.253211 9.071243 25 6 0 1.270550 5.864700 8.222992 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219085 9.180640 1.990400 28 6 0 1.312082 9.638366 0.689191 29 6 0 0.412580 10.539320 0.150876 30 6 0 -0.617436 11.000294 0.958846 31 6 0 -0.707422 10.540678 2.257238 32 1 0 4.028809 12.286909 4.998410 33 1 0 0.053859 12.812392 3.921320 34 1 0 1.008404 7.866713 5.325723 35 1 0 -2.084546 8.968639 4.122042 36 1 0 -2.727060 7.230035 8.978981 37 1 0 -1.115747 6.699157 10.485760 38 1 0 0.474539 5.601373 11.993168 39 1 0 3.099665 4.850680 8.684557 40 1 0 1.485467 5.937147 7.167385 41 1 0 1.940659 8.479208 2.377249 42 1 0 0.521426 10.872234 -0.870348 43 1 0 -1.345853 11.710566 0.596875 44 1 0 -0.908391 10.830187 5.203843 45 1 0 0.195534 9.918141 6.240521 46 1 0 -0.401522 6.452383 3.719471 47 1 0 -2.168093 6.508994 3.625465 48 1 0 -1.191312 7.382890 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380009 3.414401 5.618627 3.009326 0.000000 6 N 6.192339 4.683679 5.747302 3.118036 1.348478 7 N 7.487630 4.518334 5.757469 4.808680 2.185639 8 N 2.551289 5.224851 7.397064 2.801741 4.519865 9 N 9.329232 12.572981 13.232540 9.015956 10.429896 10 C 7.357268 5.147807 5.797560 4.234680 2.076074 11 C 6.301035 3.302324 5.621480 4.130541 1.343359 12 C 3.965779 2.907141 5.890828 2.415276 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991416 5.466272 2.906033 5.033210 16 C 1.732055 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237489 9.477731 4.997950 5.947316 18 C 2.538716 6.272167 8.767031 4.106248 5.462211 19 C 8.172784 11.462230 12.324355 7.987081 9.424568 20 C 3.975968 7.545817 9.497679 4.781325 6.237377 21 C 4.689598 8.625911 10.863460 6.114797 7.253302 22 C 6.060854 9.842613 11.677591 6.992803 8.189343 23 C 6.749917 10.109860 11.270388 6.778948 8.243027 24 C 6.283563 9.211692 9.961833 5.607204 7.366586 25 C 4.971300 7.901908 9.003827 4.474277 6.315887 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614410 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605164 29 C 7.736384 3.611922 2.346460 4.927956 4.935735 30 C 6.827427 2.344307 3.601858 4.779091 4.378074 31 C 5.525191 1.356578 4.054270 3.667802 3.344514 32 H 8.274132 6.195312 6.191497 4.912751 3.114164 33 H 6.218850 2.663355 5.854329 4.667046 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434691 35 H 2.842295 2.356682 6.088510 3.347930 4.015142 36 H 2.443600 7.126576 10.551156 6.055239 6.847551 37 H 4.412085 8.637365 11.384232 6.627986 7.490584 38 H 6.755335 10.698777 12.728221 8.018046 9.043280 39 H 7.106301 9.653184 9.809853 5.776408 7.690996 40 H 4.913043 7.292619 7.985895 3.601571 5.789200 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895579 43 H 7.261581 2.556965 4.498578 5.743262 5.031820 44 H 3.697491 2.321897 6.404436 3.345359 2.051927 45 H 3.620773 3.891052 6.706747 2.572892 2.055823 46 H 4.226029 4.804993 5.412768 2.561888 5.209360 47 H 3.540354 4.577470 6.403787 3.900653 5.932791 48 H 4.648126 3.726062 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682910 0.000000 9 N 9.796269 12.006427 7.607503 0.000000 10 C 1.318768 1.356101 6.142729 10.849831 0.000000 11 C 2.201876 1.317602 5.759333 11.722330 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204470 4.416957 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888134 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448897 8.093883 2.300771 7.744608 7.703629 18 C 5.726560 7.611442 1.376269 6.844332 7.031900 19 C 8.870109 11.088812 6.465763 1.159165 9.978330 20 C 6.204459 8.280983 2.455568 5.378260 7.499942 21 C 7.201152 9.237239 3.728507 4.819446 8.454412 22 C 7.945691 10.063157 4.866929 3.500989 9.153899 23 C 7.816406 10.028665 5.071023 2.586542 8.995763 24 C 6.908119 9.155862 4.228953 3.502545 8.103962 25 C 6.045031 8.246359 2.849688 4.821680 7.312676 26 C 3.639752 4.166815 4.413383 11.320060 4.272200 27 C 4.019925 4.535684 5.173059 11.537771 4.481430 28 C 4.987110 4.958795 6.515456 12.863237 5.143187 29 C 5.577326 5.074916 7.181751 13.920874 5.598573 30 C 5.306241 4.737849 6.659901 13.749198 5.426196 31 C 4.388566 4.271640 5.337406 12.510643 4.784025 32 H 2.094071 2.144407 6.871433 10.871474 1.077299 33 H 3.224688 2.146233 6.090828 12.475558 3.139757 34 H 3.477470 5.394073 1.976845 8.150306 4.720840 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335357 8.951986 3.340207 7.704441 8.568941 37 H 7.587702 9.486847 4.073723 5.620265 8.821159 38 H 8.809233 10.877768 5.824968 3.481228 9.984859 39 H 7.095735 9.354212 4.862769 3.484676 8.225616 40 H 5.515352 7.699837 2.492519 5.633741 6.776360 41 H 3.965582 4.901110 4.926606 10.764099 4.542947 42 H 6.489444 5.761341 8.250320 14.929337 6.365882 43 H 6.061423 5.212371 7.413745 14.637427 6.087085 44 H 3.281489 3.902383 3.765425 10.639974 4.106206 45 H 2.609654 4.194217 2.692459 8.935618 3.808059 46 H 5.622647 7.067049 2.926141 9.532356 6.707715 47 H 6.655164 7.842921 3.442546 10.482089 7.720818 48 H 5.889256 6.796278 4.133889 11.228936 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056503 4.643588 4.773660 3.904013 4.684173 18 C 6.702766 4.262984 4.240911 3.657028 4.327067 19 C 10.731220 8.840064 8.887354 8.883167 9.191966 20 C 7.543067 5.242811 5.253157 4.913391 5.438833 21 C 8.522850 6.303614 6.508266 6.130714 6.727513 22 C 9.478055 7.376859 7.568552 7.321244 7.830957 23 C 9.563549 7.551231 7.590092 7.509481 7.869110 24 C 8.703825 6.694726 6.549658 6.559680 6.806532 25 C 7.658360 5.494631 5.295497 5.201496 5.506294 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570380 28 C 4.588005 4.769670 3.793192 4.696824 4.574576 29 C 4.606985 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692166 4.707532 5.891263 34 H 4.685739 2.629675 1.919822 2.489250 3.020644 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922955 5.584503 5.823649 4.937168 5.689683 37 H 8.692438 6.476407 6.810656 6.305108 7.012926 38 H 10.300705 8.246714 8.533922 8.253621 8.808245 39 H 9.012250 7.143690 6.881398 7.027707 7.141098 40 H 7.121702 4.993681 4.564473 4.567912 4.731878 41 H 4.508342 3.890294 2.720842 3.782160 3.658523 42 H 5.430350 6.152466 5.413039 6.115312 6.038825 43 H 4.444124 5.043217 4.676257 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175305 4.172206 2.769833 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417010 23 C 6.305835 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710125 1.397989 26 C 3.835226 6.192237 5.725318 10.266962 6.739079 27 C 4.829670 7.190747 6.535535 10.546579 7.370383 28 C 6.072750 8.468962 7.879733 11.890309 8.746479 29 C 6.522132 8.910449 8.509877 12.909589 9.522334 30 C 5.827313 8.131680 7.910423 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432963 7.716139 32 H 7.052052 8.484762 7.715494 10.082924 8.017575 33 H 5.477831 7.192279 7.023140 11.447393 8.015582 34 H 2.482993 4.227697 3.217148 7.095502 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824350 2.720945 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157503 5.874776 4.619335 2.667608 3.396988 40 H 3.755089 4.029914 2.675847 4.581717 2.143747 41 H 4.850896 7.107879 6.276025 9.815103 6.929823 42 H 7.579455 9.970220 9.581976 13.932382 10.590944 43 H 6.471761 8.679159 8.599750 13.561368 9.809291 44 H 3.046477 4.663578 4.600963 9.540952 5.745953 45 H 2.627853 3.925922 3.451820 7.858093 4.312729 46 H 2.745332 4.785570 4.143134 8.473786 5.016498 47 H 2.699556 4.527749 4.395854 9.378596 5.559726 48 H 3.427598 5.714354 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055809 9.006737 7.895922 6.684612 27 C 8.710156 9.624332 9.379913 8.153303 7.059979 28 C 10.087065 11.005987 10.743992 9.499083 8.426175 29 C 10.820697 11.836543 11.702803 10.517660 9.367350 30 C 10.277193 11.386839 11.413550 10.326485 9.094318 31 C 8.920617 10.049480 10.131261 9.093675 7.833732 32 H 8.930956 9.494527 9.221116 8.336569 7.697447 33 H 8.978469 10.029736 10.220532 9.389415 8.261666 34 H 5.155889 6.033398 5.851863 4.713777 3.531422 35 H 6.800917 8.063124 8.378449 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292155 9.094459 8.717534 7.434474 6.438742 42 H 11.895451 12.902690 12.743284 11.538724 10.407950 43 H 10.986011 12.145943 12.257745 11.220830 9.958783 44 H 6.703895 7.875581 8.210818 7.454210 6.206376 45 H 5.301618 6.350088 6.570071 5.804471 4.638559 46 H 6.367068 7.341709 7.213390 6.059430 4.839721 47 H 6.751952 7.895609 8.041549 7.077701 5.777251 48 H 7.782839 8.869975 8.853385 7.735729 6.466107 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741494 6.295218 6.289757 33 H 3.372153 4.275023 4.701512 4.417215 3.537031 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235225 8.259370 9.530758 9.937009 9.109772 37 H 8.321526 9.153160 10.512186 11.130699 10.464712 38 H 10.034539 10.649923 12.032401 12.830707 12.332762 39 H 8.115942 8.191268 9.489113 10.602111 10.550886 40 H 5.859801 6.114931 7.462980 8.459461 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363592 5.229076 0.000000 35 H 2.800940 7.010852 4.403124 3.497060 0.000000 36 H 7.760227 9.330525 8.029705 5.263586 5.198599 37 H 9.090247 9.370189 9.046076 5.700981 6.825396 38 H 10.980988 10.308049 10.831920 7.061982 8.935437 39 H 9.390443 8.351556 9.764948 4.975097 8.040533 40 H 7.078898 7.175829 7.736628 2.709710 5.586506 41 H 3.358034 5.072420 4.971987 3.152420 4.414308 42 H 3.376654 6.981788 5.190657 6.903739 5.944638 43 H 2.129093 6.970844 3.771624 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388717 3.253963 46 H 4.352683 7.436747 6.379485 2.562863 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199862 7.605614 5.764090 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467358 0.000000 41 H 8.181131 8.846364 10.143832 7.368286 5.441936 42 H 10.992159 12.208854 13.901591 11.584586 9.481013 43 H 9.604301 11.088607 13.058007 11.499185 9.193494 44 H 5.524520 6.708730 8.680318 7.995898 5.790327 45 H 4.823550 5.486654 7.197588 6.331385 4.286177 46 H 5.803043 6.808354 8.363358 6.282980 3.964127 47 H 5.430698 6.943144 8.821889 7.489572 5.120616 48 H 6.718801 8.075275 9.859766 7.988811 5.621834 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375706 6.438428 6.187960 4.650317 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105519 4.706290 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458063604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059657904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000021 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2259 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000119 0.000003431 0.000000954 2 9 0.000002072 0.000003017 0.000001354 3 9 -0.000001090 -0.000000840 -0.000000522 4 8 -0.000000615 -0.000000729 -0.000000356 5 7 0.000002970 -0.000000753 0.000000381 6 7 0.000002923 -0.000002292 0.000000081 7 7 0.000004821 -0.000001823 0.000000542 8 7 -0.000001132 0.000000635 0.000000054 9 7 -0.000003013 -0.000005481 -0.000002333 10 6 0.000004023 -0.000002872 0.000000011 11 6 0.000004121 -0.000000406 0.000000895 12 6 0.000001905 0.000000328 0.000000569 13 6 0.000000339 0.000000756 0.000000256 14 6 -0.000000613 0.000002081 0.000000476 15 6 -0.000002296 0.000002351 0.000000156 16 6 -0.000000513 0.000001940 0.000000433 17 6 -0.000000313 0.000002176 0.000000564 18 6 -0.000000904 0.000000775 -0.000000002 19 6 -0.000002410 -0.000004573 -0.000001698 20 6 -0.000001370 -0.000000536 -0.000000536 21 6 -0.000000998 -0.000000592 -0.000000485 22 6 -0.000001527 -0.000001808 -0.000000829 23 6 -0.000002328 -0.000003046 -0.000001477 24 6 -0.000002554 -0.000003075 -0.000001657 25 6 -0.000002237 -0.000001776 -0.000001007 26 6 0.000000307 0.000000906 0.000000356 27 6 -0.000000443 -0.000000081 -0.000000130 28 6 -0.000000406 0.000000178 -0.000000025 29 6 0.000000526 0.000001306 0.000000509 30 6 0.000001363 0.000002265 0.000000981 31 6 0.000001326 0.000001994 0.000000909 32 1 0.000004192 -0.000004156 -0.000000269 33 1 0.000004456 0.000000693 0.000001232 34 1 -0.000000788 -0.000000752 -0.000000396 35 1 0.000000048 0.000003170 0.000000951 36 1 -0.000000309 0.000002634 0.000000708 37 1 -0.000000394 0.000000354 0.000000022 38 1 -0.000001136 -0.000001891 -0.000000810 39 1 -0.000003128 -0.000004086 -0.000001914 40 1 -0.000002411 -0.000001801 -0.000001052 41 1 -0.000001086 -0.000001057 -0.000000564 42 1 0.000000550 0.000001458 0.000000577 43 1 0.000002021 0.000003240 0.000001412 44 1 0.000002656 0.000001486 0.000001035 45 1 0.000001890 -0.000000014 0.000000390 46 1 -0.000003026 0.000001330 -0.000000302 47 1 -0.000002982 0.000003366 0.000000319 48 1 -0.000002366 0.000002572 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000034 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= -1.12D-10 DEPred=-8.00D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.28125514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84136 0.15864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 -0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 -0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 0.00000 0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A33 1.91746 0.00000 -0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 -0.00000 0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14847 0.00000 -0.00000 0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 0.00000 -0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 -0.00000 0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -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 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.293853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099850 6.702091 2 9 0 -1.709373 11.024741 3.033176 3 9 0 2.316053 9.186777 -0.079997 4 8 0 1.179736 8.318077 4.482424 5 7 0 1.080716 11.283621 4.984207 6 7 0 2.361047 11.070243 5.349740 7 7 0 2.169855 13.016215 4.216800 8 7 0 -0.477955 7.325375 6.511305 9 7 0 3.571150 4.011300 12.033602 10 6 0 2.970070 12.136245 4.868198 11 6 0 0.988186 12.440469 4.307630 12 6 0 0.046263 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235432 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255320 7.085042 3.484851 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169786 7.374156 8.069790 18 6 0 -0.875846 7.028299 7.794873 19 6 0 2.817525 4.523227 11.316913 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202975 6.285368 10.081253 22 6 0 0.691528 5.673583 10.937464 23 6 0 1.888499 5.153224 10.435196 24 6 0 2.174751 5.253194 9.071239 25 6 0 1.270543 5.864685 8.222989 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219088 9.180643 1.990402 28 6 0 1.312085 9.638368 0.689193 29 6 0 0.412581 10.539319 0.150875 30 6 0 -0.617436 11.000291 0.958845 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028802 12.286919 4.998416 33 1 0 0.053854 12.812390 3.921316 34 1 0 1.008405 7.866715 5.325724 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727056 7.230044 8.978984 37 1 0 -1.115734 6.699182 10.485764 38 1 0 0.474551 5.601392 11.993171 39 1 0 3.099651 4.850651 8.684551 40 1 0 1.485455 5.937123 7.167380 41 1 0 1.940663 8.479212 2.377251 42 1 0 0.521428 10.872233 -0.870349 43 1 0 -1.345854 11.710561 0.596873 44 1 0 -0.908395 10.830187 5.203841 45 1 0 0.195531 9.918143 6.240521 46 1 0 -0.401516 6.452382 3.719474 47 1 0 -2.168087 6.508990 3.625464 48 1 0 -1.191305 7.382886 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380001 3.414401 5.618628 3.009326 0.000000 6 N 6.192332 4.683680 5.747305 3.118037 1.348478 7 N 7.487623 4.518334 5.757468 4.808679 2.185640 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572985 13.232540 9.015957 10.429903 10 C 7.357260 5.147808 5.797563 4.234680 2.076074 11 C 6.301028 3.302324 5.621478 4.130539 1.343359 12 C 3.965772 2.907141 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947310 18 C 2.538716 6.272166 8.767030 4.106247 5.462210 19 C 8.172784 11.462233 12.324355 7.987083 9.424574 20 C 3.975968 7.545817 9.497678 4.781324 6.237378 21 C 4.689598 8.625908 10.863456 6.114792 7.253294 22 C 6.060854 9.842611 11.677588 6.992799 8.189338 23 C 6.749917 10.109862 11.270388 6.778949 8.243032 24 C 6.283562 9.211698 9.961836 5.607209 7.366600 25 C 4.971300 7.901913 9.003830 4.474282 6.315901 26 C 5.201632 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501671 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611922 2.346460 4.927956 4.935736 30 C 6.827425 2.344307 3.601858 4.779091 4.378075 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274124 6.195314 6.191500 4.912752 3.114164 33 H 6.218843 2.663353 5.854325 4.667044 2.126339 34 H 4.151501 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055237 6.847544 37 H 4.412085 8.637357 11.384226 6.627979 7.490568 38 H 6.755335 10.698773 12.728217 8.018041 9.043270 39 H 7.106301 9.653193 9.809858 5.776417 7.691017 40 H 4.913042 7.292628 7.985901 3.601583 5.789223 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895580 43 H 7.261578 2.556965 4.498578 5.743262 5.031821 44 H 3.697483 2.321897 6.404436 3.345359 2.051927 45 H 3.620765 3.891051 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540361 4.577470 6.403787 3.900653 5.932791 48 H 4.648130 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682913 0.000000 9 N 9.796277 12.006437 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849840 0.000000 11 C 2.201876 1.317602 5.759335 11.722339 2.081982 12 C 2.438211 3.586493 3.289161 9.915039 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888134 3.133924 10.287072 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093877 2.300771 7.744608 7.703622 18 C 5.726558 7.611441 1.376269 6.844332 7.031899 19 C 8.870116 11.088820 6.465763 1.159165 9.978338 20 C 6.204460 8.280984 2.455568 5.378260 7.499943 21 C 7.201143 9.237231 3.728506 4.819447 8.454402 22 C 7.945684 10.063152 4.866928 3.500990 9.153892 23 C 7.816412 10.028672 5.071023 2.586543 8.995768 24 C 6.908135 9.155878 4.228953 3.502546 8.103979 25 C 6.045047 8.246374 2.849688 4.821681 7.312692 26 C 3.639754 4.166815 4.413383 11.320062 4.272201 27 C 4.019928 4.535684 5.173059 11.537772 4.481432 28 C 4.987113 4.958794 6.515457 12.863238 5.143189 29 C 5.577329 5.074916 7.181752 13.920876 5.598576 30 C 5.306244 4.737849 6.659901 13.749200 5.426199 31 C 4.388568 4.271641 5.337407 12.510646 4.784027 32 H 2.094071 2.144406 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090830 12.475566 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335348 8.951978 3.340207 7.704440 8.568933 37 H 7.587683 9.486829 4.073721 5.620266 8.821139 38 H 8.809221 10.877757 5.824967 3.481229 9.984846 39 H 7.095761 9.354237 4.862769 3.484676 8.225644 40 H 5.515379 7.699862 2.492520 5.633741 6.776388 41 H 3.965584 4.901109 4.926607 10.764099 4.542949 42 H 6.489447 5.761341 8.250320 14.929339 6.365885 43 H 6.061426 5.212372 7.413745 14.637429 6.087087 44 H 3.281488 3.902383 3.765428 10.639980 4.106206 45 H 2.609653 4.194217 2.692462 8.935624 3.808059 46 H 5.622648 7.067050 2.926137 9.532349 6.707716 47 H 6.655165 7.842920 3.442543 10.482083 7.720818 48 H 5.889257 6.796278 4.133887 11.228931 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643583 4.773657 3.904013 4.684176 18 C 6.702765 4.262983 4.240910 3.657028 4.327067 19 C 10.731228 8.840069 8.887356 8.883167 9.191962 20 C 7.543069 5.242812 5.253157 4.913391 5.438831 21 C 8.522843 6.303608 6.508262 6.130712 6.727513 22 C 9.478051 7.376856 7.568549 7.321243 7.830956 23 C 9.563554 7.551235 7.590093 7.509480 7.869106 24 C 8.703840 6.694737 6.549663 6.559680 6.806525 25 C 7.658373 5.494641 5.295503 5.201496 5.506288 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633794 2.525196 3.555856 3.570381 28 C 4.588003 4.769670 3.793193 4.696824 4.574576 29 C 4.606984 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891261 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922948 5.584497 5.823647 4.937168 5.689686 37 H 8.692422 6.476395 6.810648 6.305106 7.012928 38 H 10.300695 8.246707 8.533918 8.253619 8.808245 39 H 9.012272 7.143706 6.881407 7.027708 7.141089 40 H 7.121724 4.993699 4.564483 4.567913 4.731869 41 H 4.508340 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266964 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432965 7.716139 32 H 7.052051 8.484755 7.715492 10.082932 8.017575 33 H 5.477829 7.192274 7.023140 11.447400 8.015584 34 H 2.482993 4.227696 3.217147 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155255 38 H 6.851550 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579455 9.970218 9.581976 13.932383 10.590943 43 H 6.471761 8.679157 8.599749 13.561371 9.809291 44 H 3.046476 4.663573 4.600962 9.540957 5.745954 45 H 2.627852 3.925916 3.451819 7.858099 4.312731 46 H 2.745331 4.785572 4.143132 8.473780 5.016495 47 H 2.699557 4.527754 4.395854 9.378591 5.559724 48 H 3.427598 5.714356 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895927 6.684616 27 C 8.710152 9.624329 9.379913 8.153306 7.059983 28 C 10.087062 11.005984 10.743992 9.499087 8.426179 29 C 10.820693 11.836540 11.702804 10.517664 9.367353 30 C 10.277189 11.386837 11.413552 10.326489 9.094323 31 C 8.920613 10.049478 10.131262 9.093680 7.833737 32 H 8.930945 9.494520 9.221122 8.336587 7.697464 33 H 8.978464 10.029733 10.220538 9.389428 8.261678 34 H 5.155885 6.033396 5.851863 4.713781 3.531427 35 H 6.800916 8.063124 8.378449 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292151 9.094456 8.717534 7.434478 6.438746 42 H 11.895447 12.902687 12.743285 11.538728 10.407953 43 H 10.986008 12.145940 12.257746 11.220835 9.958787 44 H 6.703890 7.875579 8.210822 7.454220 6.206386 45 H 5.301611 6.350084 6.570076 5.804483 4.638571 46 H 6.367067 7.341706 7.213384 6.059422 4.839712 47 H 6.751954 7.895609 8.041545 7.077692 5.777243 48 H 7.782838 8.869973 8.853381 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741497 6.295221 6.289760 33 H 3.372150 4.275019 4.701509 4.417212 3.537028 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530757 9.937008 9.109769 37 H 8.321519 9.153154 10.512180 11.130693 10.464704 38 H 10.034534 10.649918 12.032396 12.830702 12.332757 39 H 8.115950 8.191275 9.489119 10.602118 10.550893 40 H 5.859810 6.114939 7.462987 8.459468 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744150 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363593 5.229076 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330515 8.029699 5.263585 5.198599 37 H 9.090240 9.370168 9.046062 5.700974 6.825394 38 H 10.980983 10.308034 10.831912 7.061978 8.935436 39 H 9.390451 8.351586 9.764967 4.975105 8.040535 40 H 7.078906 7.175858 7.736648 2.709723 5.586508 41 H 3.358034 5.072422 4.971983 3.152420 4.414308 42 H 3.376654 6.981792 5.190653 6.903739 5.944637 43 H 2.129093 6.970847 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352684 7.436749 6.379483 2.562861 3.053879 47 H 4.501119 8.583175 6.690098 3.850247 2.510662 48 H 3.199862 7.605615 5.764088 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846358 10.143827 7.368292 5.441944 42 H 10.992158 12.208847 13.901586 11.584593 9.481020 43 H 9.604298 11.088600 13.058003 11.499192 9.193501 44 H 5.524514 6.708718 8.680312 7.995913 5.790343 45 H 4.823543 5.486639 7.197580 6.331403 4.286198 46 H 5.803046 6.808355 8.363357 6.282969 3.964115 47 H 5.430704 6.943150 8.821892 7.489560 5.120602 48 H 6.718804 8.075276 9.859765 7.988803 5.621826 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817896 6.074930 4.769784 4.903829 48 H 3.318896 5.105519 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458096218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059690511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2020 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2902 2728. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000221 0.000003441 0.000000953 2 9 0.000002030 0.000003035 0.000001384 3 9 -0.000001114 -0.000000838 -0.000000501 4 8 -0.000000602 -0.000000721 -0.000000360 5 7 0.000002953 -0.000000742 0.000000389 6 7 0.000003031 -0.000002360 0.000000052 7 7 0.000004783 -0.000001878 0.000000586 8 7 -0.000001136 0.000000657 0.000000163 9 7 -0.000002926 -0.000005518 -0.000002240 10 6 0.000003969 -0.000002836 -0.000000009 11 6 0.000004181 -0.000000296 0.000000864 12 6 0.000001935 0.000000288 0.000000572 13 6 0.000000355 0.000000703 0.000000278 14 6 -0.000000624 0.000002106 0.000000444 15 6 -0.000002318 0.000002351 0.000000144 16 6 -0.000000425 0.000001905 0.000000460 17 6 -0.000000288 0.000002135 0.000000610 18 6 -0.000000848 0.000000795 -0.000000138 19 6 -0.000002758 -0.000004352 -0.000002044 20 6 -0.000001401 -0.000000532 -0.000000547 21 6 -0.000000967 -0.000000636 -0.000000461 22 6 -0.000001385 -0.000001910 -0.000000869 23 6 -0.000002214 -0.000003115 -0.000001397 24 6 -0.000002543 -0.000003075 -0.000001461 25 6 -0.000002211 -0.000001773 -0.000000959 26 6 0.000000322 0.000000885 0.000000387 27 6 -0.000000410 -0.000000105 -0.000000170 28 6 -0.000000395 0.000000173 -0.000000038 29 6 0.000000530 0.000001299 0.000000524 30 6 0.000001370 0.000002284 0.000000948 31 6 0.000001316 0.000002023 0.000000865 32 1 0.000004185 -0.000004175 -0.000000268 33 1 0.000004428 0.000000704 0.000001239 34 1 -0.000000810 -0.000000749 -0.000000398 35 1 0.000000038 0.000003177 0.000000942 36 1 -0.000000328 0.000002633 0.000000694 37 1 -0.000000417 0.000000327 0.000000022 38 1 -0.000001156 -0.000001908 -0.000000855 39 1 -0.000003157 -0.000004032 -0.000001902 40 1 -0.000002395 -0.000001775 -0.000001053 41 1 -0.000001095 -0.000001061 -0.000000564 42 1 0.000000550 0.000001458 0.000000581 43 1 0.000002030 0.000003242 0.000001420 44 1 0.000002600 0.000001516 0.000001036 45 1 0.000001885 -0.000000029 0.000000409 46 1 -0.000003005 0.000001323 -0.000000292 47 1 -0.000002974 0.000003379 0.000000326 48 1 -0.000002368 0.000002579 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005518 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000043 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= 5.91D-11 DEPred=-3.29D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.23114209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.271157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901381 8.099788 6.702069 2 9 0 -1.709350 11.024769 3.033206 3 9 0 2.316014 9.186767 -0.080023 4 8 0 1.179726 8.318041 4.482400 5 7 0 1.080754 11.283591 4.984202 6 7 0 2.361094 11.070185 5.349689 7 7 0 2.169893 13.016189 4.216804 8 7 0 -0.477956 7.325385 6.511309 9 7 0 3.571167 4.011388 12.033644 10 6 0 2.970116 12.136189 4.868152 11 6 0 0.988218 12.440459 4.307660 12 6 0 0.046294 10.312467 5.238154 13 6 0 0.063994 9.133612 4.235426 14 6 0 -1.255448 8.315262 4.392888 15 6 0 -1.255361 7.085058 3.484838 16 6 0 -1.424485 7.891931 5.821391 17 6 0 -2.169811 7.374099 8.069769 18 6 0 -0.875857 7.028282 7.794867 19 6 0 2.817538 4.523295 11.316945 20 6 0 0.070056 6.386977 8.713328 21 6 0 -0.203025 6.285296 10.081241 22 6 0 0.691483 5.673533 10.937461 23 6 0 1.888506 5.153268 10.435218 24 6 0 2.174802 5.253311 9.071276 25 6 0 1.270588 5.864781 8.223016 26 6 0 0.188448 9.632092 2.808211 27 6 0 1.219068 9.180630 1.990386 28 6 0 1.312061 9.638367 0.689181 29 6 0 0.412567 10.539338 0.150880 30 6 0 -0.617434 11.000321 0.958864 31 6 0 -0.707416 10.540694 2.257253 32 1 0 4.028855 12.286844 4.998338 33 1 0 0.053878 12.812403 3.921385 34 1 0 1.008402 7.866690 5.325707 35 1 0 -2.084547 8.968659 4.122055 36 1 0 -2.727090 7.229966 8.978954 37 1 0 -1.115827 6.699033 10.485736 38 1 0 0.474470 5.601285 11.993157 39 1 0 3.099742 4.850842 8.684606 40 1 0 1.485536 5.937273 7.167419 41 1 0 1.940635 8.479183 2.377221 42 1 0 0.521409 10.872261 -0.870341 43 1 0 -1.345843 11.710606 0.596906 44 1 0 -0.908358 10.830177 5.203863 45 1 0 0.195572 9.918113 6.240521 46 1 0 -0.401563 6.452383 3.719441 47 1 0 -2.168134 6.509017 3.625457 48 1 0 -1.191358 7.382914 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841178 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650806 4.215839 4.781374 0.000000 5 N 5.380061 3.414389 5.618622 3.009333 0.000000 6 N 6.192401 4.683660 5.747266 3.118031 1.348478 7 N 7.487680 4.518317 5.757477 4.808697 2.185639 8 N 2.551289 5.224842 7.397072 2.801740 4.519848 9 N 9.329233 12.572957 13.232569 9.015960 10.429848 10 C 7.357327 5.147785 5.797532 4.234684 2.076073 11 C 6.301079 3.302316 5.621505 4.130561 1.343359 12 C 3.965827 2.907138 5.890826 2.415278 1.441416 13 C 3.993315 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065320 5.789801 2.436820 3.823411 15 C 3.753616 3.991415 5.466272 2.906033 5.033210 16 C 1.732056 4.203545 7.105957 2.959119 4.298891 17 C 1.712432 6.237498 9.477737 4.997964 5.947354 18 C 2.538716 6.272163 8.767040 4.106256 5.462218 19 C 8.172785 11.462208 12.324382 7.987086 9.424525 20 C 3.975968 7.545806 9.497693 4.781332 6.237365 21 C 4.689596 8.625915 10.863489 6.114825 7.253334 22 C 6.060853 9.842610 11.677623 6.992827 8.189358 23 C 6.749918 10.109840 11.270412 6.778953 8.242991 24 C 6.283566 9.211658 9.961842 5.607186 7.366505 25 C 4.971304 7.901876 9.003831 4.474255 6.315811 26 C 5.201647 2.364701 3.614795 2.347822 2.873777 27 C 6.351872 3.614409 2.343058 2.637374 3.661217 28 C 7.501676 4.067615 1.342959 4.018617 4.605157 29 C 7.736390 3.611922 2.346460 4.927956 4.935725 30 C 6.827438 2.344307 3.601858 4.779091 4.378062 31 C 5.525205 1.356578 4.054270 3.667801 3.344503 32 H 8.274195 6.195287 6.191450 4.912751 3.114164 33 H 6.218882 2.663357 5.854379 4.667071 2.126339 34 H 4.151518 4.755544 5.716150 0.971719 3.434687 35 H 2.842292 2.356683 6.088511 3.347928 4.015138 36 H 2.443598 7.126587 10.551162 6.055255 6.847597 37 H 4.412080 8.637387 11.384270 6.628031 7.490662 38 H 6.755331 10.698783 12.728261 8.018081 9.043320 39 H 7.106305 9.653137 9.809852 5.776372 7.690876 40 H 4.913050 7.292573 7.985882 3.601514 5.789076 41 H 6.503335 4.498079 2.584498 2.244265 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895569 43 H 7.261592 2.556965 4.498578 5.743262 5.031807 44 H 3.697537 2.321898 6.404438 3.345359 2.051926 45 H 3.620835 3.891052 6.706744 2.572893 2.055825 46 H 4.226003 4.804991 5.412763 2.561886 5.209362 47 H 3.540303 4.577472 6.403789 3.900651 5.932791 48 H 4.648095 3.726059 4.680298 3.266282 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840774 6.682897 0.000000 9 N 9.796231 12.006373 7.607507 0.000000 10 C 1.318768 1.356101 6.142719 10.849789 0.000000 11 C 2.201876 1.317602 5.759316 11.722273 2.081982 12 C 2.438211 3.586494 3.289137 9.914990 3.465775 13 C 3.204460 4.416963 2.956863 9.967429 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695406 6.888139 3.133950 10.287123 6.729200 16 C 4.965321 6.461600 1.301106 8.866072 6.183438 17 C 6.448953 8.093921 2.300770 7.744608 7.703681 18 C 5.726581 7.611449 1.376269 6.844334 7.031919 19 C 8.870077 11.088765 6.465766 1.159165 9.978295 20 C 6.204463 8.280972 2.455569 5.378261 7.499944 21 C 7.201212 9.237277 3.728510 4.819446 8.454471 22 C 7.945732 10.063177 4.866932 3.500989 9.153940 23 C 7.816384 10.028628 5.071025 2.586543 8.995737 24 C 6.908035 9.155774 4.228953 3.502546 8.103875 25 C 6.044953 8.246280 2.849687 4.821681 7.312597 26 C 3.639727 4.166818 4.413381 11.320058 4.272181 27 C 4.019895 4.535693 5.173062 11.537784 4.481410 28 C 4.987075 4.958799 6.515460 12.863254 5.143157 29 C 5.577290 5.074910 7.181753 13.920882 5.598539 30 C 5.306209 4.737836 6.659899 13.749193 5.426163 31 C 4.388539 4.271630 5.337402 12.510633 4.783998 32 H 2.094071 2.144406 6.871427 10.871439 1.077299 33 H 3.224688 2.146234 6.090806 12.475493 3.139757 34 H 3.477461 5.394077 1.976847 8.150308 4.720837 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335425 8.952033 3.340206 7.704441 8.569006 37 H 7.587814 9.486934 4.073729 5.620264 8.821272 38 H 8.809307 10.877818 5.824972 3.481227 9.984934 39 H 7.095598 9.354077 4.862767 3.484677 8.225473 40 H 5.515209 7.699709 2.492516 5.633741 6.776220 41 H 3.965557 4.901127 4.926613 10.764122 4.542935 42 H 6.489406 5.761334 8.250322 14.929348 6.365845 43 H 6.061391 5.212352 7.413741 14.637415 6.087049 44 H 3.281491 3.902379 3.765399 10.639921 4.106206 45 H 2.609662 4.194216 2.692435 8.935565 3.808064 46 H 5.622640 7.067058 2.926174 9.532419 6.707712 47 H 6.655158 7.842924 3.442571 10.482143 7.720813 48 H 5.889242 6.796281 4.133910 11.228987 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366714 2.891773 2.504521 1.499468 2.477727 17 C 7.056530 4.643617 4.773673 3.904011 4.684160 18 C 6.702764 4.262983 4.240914 3.657031 4.327077 19 C 10.731168 8.840024 8.887347 8.883176 9.192010 20 C 7.543048 5.242793 5.253156 4.913395 5.438856 21 C 8.522871 6.303631 6.508284 6.130720 6.727523 22 C 9.478059 7.376862 7.568564 7.321252 7.830977 23 C 9.563505 7.551196 7.590086 7.509488 7.869149 24 C 8.703741 6.694657 6.549633 6.559686 6.806585 25 C 7.658282 5.494563 5.295470 5.201500 5.506345 26 C 3.282515 2.527398 1.516877 2.515965 3.004961 27 C 4.006187 3.633793 2.525196 3.555856 3.570380 28 C 4.588027 4.769668 3.793192 4.696824 4.574575 29 C 4.607001 5.105485 4.333715 5.071826 5.082254 30 C 3.983284 4.384746 3.832076 4.405578 4.702848 31 C 3.269320 3.083170 2.547180 3.132702 3.707914 32 H 3.121875 4.451569 5.122990 6.638064 7.567840 33 H 1.077285 2.825529 3.692184 4.707539 5.891278 34 H 4.685743 2.629666 1.919820 2.489255 3.020658 35 H 4.640014 2.755355 2.157844 1.089808 2.154425 36 H 7.922988 5.584537 5.823665 4.937165 5.689666 37 H 8.692502 6.476461 6.810692 6.305116 7.012921 38 H 10.300733 8.246735 8.533944 8.253629 8.808257 39 H 9.012129 7.143594 6.881358 7.027712 7.141165 40 H 7.121585 4.993577 4.564422 4.567916 4.731948 41 H 4.508370 3.890295 2.720843 3.782160 3.658523 42 H 5.430364 6.152464 5.413039 6.115312 6.038825 43 H 4.444123 5.043215 4.676256 5.093723 5.453809 44 H 2.644464 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844001 4.210130 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815334 4.236118 2.804466 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530925 1.466150 4.219098 0.000000 21 C 4.713763 3.016580 2.496445 3.708829 1.398606 22 C 5.964293 4.393471 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835228 6.192247 5.725322 10.266961 6.739080 27 C 4.829671 7.190755 6.535543 10.546591 7.370393 28 C 6.072751 8.468968 7.879740 11.890324 8.746488 29 C 6.522133 8.910455 8.509882 12.909596 9.522339 30 C 5.827314 8.131687 7.910424 12.690183 9.049160 31 C 4.498135 6.778737 6.559770 11.432953 7.716135 32 H 7.052063 8.484823 7.715520 10.082896 8.017585 33 H 5.477830 7.192290 7.023128 11.447333 8.015552 34 H 2.482998 4.227713 3.217159 7.095505 3.813924 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598118 2.933464 37 H 4.824353 2.720936 2.721537 4.571225 2.155255 38 H 6.851553 5.052530 4.635228 2.666325 3.396783 39 H 6.157504 5.874780 4.619336 2.667608 3.396988 40 H 3.755090 4.029922 2.675849 4.581717 2.143747 41 H 4.850898 7.107889 6.276036 9.815125 6.929838 42 H 7.579456 9.970225 9.581981 13.932391 10.590950 43 H 6.471763 8.679165 8.599750 13.561358 9.809287 44 H 3.046476 4.663599 4.600953 9.540903 5.745926 45 H 2.627863 3.925964 3.451822 7.858044 4.312708 46 H 2.745335 4.785563 4.143152 8.473846 5.016534 47 H 2.699554 4.527723 4.395861 9.378646 5.559750 48 H 3.427597 5.714341 5.376035 10.151447 6.476100 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015689 9.055824 9.006737 7.895905 6.684593 27 C 8.710181 9.624357 9.379925 8.153298 7.059972 28 C 10.087090 11.006011 10.744005 9.499082 8.426171 29 C 10.820716 11.836562 11.702810 10.517652 9.367340 30 C 10.277206 11.386849 11.413547 10.326467 9.094301 31 C 8.920629 10.049488 10.131253 9.093652 7.833709 32 H 8.931030 9.494584 9.221099 8.336482 7.697369 33 H 8.978472 10.029723 10.220481 9.389332 8.261590 34 H 5.155916 6.033420 5.851867 4.713759 3.531399 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911759 4.236139 5.266603 5.286230 4.291457 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292186 9.094491 8.717554 7.434478 6.438741 42 H 11.895470 12.902709 12.743293 11.538720 10.407943 43 H 10.986020 12.145948 12.257736 11.220809 9.958763 44 H 6.703898 7.875571 8.210774 7.454139 6.206307 45 H 5.301639 6.350090 6.570027 5.804386 4.638475 46 H 6.367090 7.341742 7.213444 6.059502 4.839789 47 H 6.751952 7.895622 8.041594 7.077770 5.777318 48 H 7.782851 8.869998 8.853426 7.735784 6.466157 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156849 5.156670 5.741450 6.295169 6.289713 33 H 3.372186 4.275066 4.701560 4.417260 3.537065 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235236 8.259379 9.530765 9.937015 9.109778 37 H 8.321560 9.153198 10.512222 11.130731 10.464739 38 H 10.034563 10.649956 12.032434 12.830733 12.332780 39 H 8.115911 8.191251 9.489101 10.602093 10.550857 40 H 5.859763 6.114904 7.462959 8.459437 8.282698 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359911 3.613781 4.719055 5.486405 5.324577 47 H 3.996870 4.613471 5.525061 5.914067 5.448596 48 H 2.664277 3.040384 3.797227 4.216025 3.950730 31 32 33 34 35 31 C 0.000000 32 H 5.744114 0.000000 33 H 2.917116 4.151684 0.000000 34 H 4.416983 5.363587 5.229083 0.000000 35 H 2.800941 7.010842 4.403124 3.497062 0.000000 36 H 7.760236 9.330601 8.029719 5.263604 5.198594 37 H 9.090275 9.370321 9.046115 5.701023 6.825397 38 H 10.981004 10.308145 10.831926 7.062013 8.935436 39 H 9.390407 8.351404 9.764835 4.975062 8.040531 40 H 7.078860 7.175684 7.736523 2.709651 5.586504 41 H 3.358035 5.072396 4.972030 3.152424 4.414309 42 H 3.376654 6.981735 5.190701 6.903741 5.944639 43 H 2.129093 6.970799 3.771649 6.532972 4.526658 44 H 2.967607 5.151717 2.549484 3.531440 2.453361 45 H 4.131515 4.674181 3.711520 2.388705 3.253967 46 H 4.352680 7.436741 6.379503 2.562881 3.053879 47 H 4.501122 8.583167 6.690110 3.850261 2.510664 48 H 3.199860 7.605598 5.764110 3.660777 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269020 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764340 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846407 10.143873 7.368276 5.441913 42 H 10.992164 12.208884 13.901618 11.584572 9.480993 43 H 9.604307 11.088631 13.058020 11.499152 9.193461 44 H 5.524546 6.708768 8.680324 7.995804 5.790232 45 H 4.823598 5.486720 7.197611 6.331271 4.286051 46 H 5.803033 6.808359 8.363383 6.283067 3.964219 47 H 5.430665 6.943117 8.821889 7.489663 5.120712 48 H 6.718783 8.075273 9.859781 7.988879 5.621900 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476701 7.181986 6.118773 1.767818 0.000000 46 H 3.375702 6.438424 6.187956 4.650315 4.327089 47 H 4.724577 6.817898 6.074933 4.769782 4.903835 48 H 3.318901 5.105519 4.706288 4.427596 4.774524 46 47 48 46 H 0.000000 47 H 1.769976 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2456884364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2058478747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000012 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000225 0.000003496 0.000001137 2 9 0.000002112 0.000002961 0.000001372 3 9 -0.000001220 -0.000000799 -0.000000452 4 8 -0.000000338 -0.000000775 -0.000000255 5 7 0.000002716 -0.000000715 0.000000944 6 7 0.000002910 -0.000002466 -0.000000377 7 7 0.000004573 -0.000001771 0.000000714 8 7 -0.000000776 0.000000700 -0.000000488 9 7 -0.000003028 -0.000005485 -0.000002389 10 6 0.000004004 -0.000002661 0.000000195 11 6 0.000004295 -0.000000983 0.000000247 12 6 0.000002150 0.000000734 0.000000601 13 6 0.000000025 0.000000596 0.000000372 14 6 -0.000000424 0.000002301 0.000000536 15 6 -0.000002476 0.000002342 0.000000153 16 6 -0.000001137 0.000001962 0.000000404 17 6 -0.000000716 0.000002283 0.000000496 18 6 -0.000001116 0.000000822 0.000000362 19 6 -0.000002628 -0.000004412 -0.000001836 20 6 -0.000001388 -0.000000574 -0.000000375 21 6 -0.000001044 -0.000000579 -0.000000167 22 6 -0.000001630 -0.000001744 -0.000000911 23 6 -0.000002041 -0.000003208 -0.000001365 24 6 -0.000002649 -0.000003044 -0.000001661 25 6 -0.000001801 -0.000002018 -0.000001120 26 6 0.000000506 0.000000852 0.000000262 27 6 -0.000000456 -0.000000195 0.000000077 28 6 -0.000000161 0.000000097 -0.000000339 29 6 0.000000542 0.000001318 0.000000531 30 6 0.000001197 0.000002339 0.000001190 31 6 0.000001139 0.000002125 0.000000707 32 1 0.000004258 -0.000004176 -0.000000226 33 1 0.000004567 0.000000900 0.000001289 34 1 -0.000000823 -0.000000717 -0.000000483 35 1 0.000000074 0.000003073 0.000000938 36 1 -0.000000255 0.000002526 0.000000718 37 1 -0.000000351 0.000000371 0.000000003 38 1 -0.000001172 -0.000001870 -0.000000766 39 1 -0.000003119 -0.000004089 -0.000001950 40 1 -0.000002416 -0.000001805 -0.000001132 41 1 -0.000001143 -0.000000995 -0.000000511 42 1 0.000000600 0.000001457 0.000000501 43 1 0.000002030 0.000003221 0.000001429 44 1 0.000002607 0.000001467 0.000001072 45 1 0.000001885 -0.000000140 0.000000393 46 1 -0.000002938 0.000001313 -0.000000303 47 1 -0.000002880 0.000003459 0.000000332 48 1 -0.000002288 0.000002505 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000090 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= 5.50D-11 DEPred=-3.27D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.39777960D-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: 0.36727 0.63273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 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-3.14140 D97 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.674984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099829 6.702084 2 9 0 -1.709364 11.024752 3.033186 3 9 0 2.316037 9.186771 -0.080007 4 8 0 1.179732 8.318065 4.482416 5 7 0 1.080730 11.283611 4.984205 6 7 0 2.361064 11.070223 5.349723 7 7 0 2.169870 13.016205 4.216800 8 7 0 -0.477956 7.325379 6.511307 9 7 0 3.571157 4.011331 12.033616 10 6 0 2.970087 12.136225 4.868182 11 6 0 0.988199 12.440465 4.307639 12 6 0 0.046274 10.312482 5.238151 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315259 4.392888 15 6 0 -1.255335 7.085048 3.484848 16 6 0 -1.424482 7.891937 5.821394 17 6 0 -2.169795 7.374137 8.069783 18 6 0 -0.875850 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316924 20 6 0 0.070060 6.386976 8.713327 21 6 0 -0.202995 6.285337 10.081248 22 6 0 0.691509 5.673560 10.937462 23 6 0 1.888502 5.153239 10.435204 24 6 0 2.174771 5.253240 9.071253 25 6 0 1.270561 5.864724 8.222999 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219080 9.180637 1.990396 28 6 0 1.312075 9.638366 0.689188 29 6 0 0.412575 10.539324 0.150877 30 6 0 -0.617436 11.000301 0.958851 31 6 0 -0.707421 10.540682 2.257242 32 1 0 4.028821 12.286892 4.998390 33 1 0 0.053865 12.812394 3.921337 34 1 0 1.008404 7.866707 5.325719 35 1 0 -2.084546 8.968645 4.122045 36 1 0 -2.727068 7.230017 8.978974 37 1 0 -1.115771 6.699119 10.485753 38 1 0 0.474518 5.601345 11.993164 39 1 0 3.099688 4.850728 8.684572 40 1 0 1.485488 5.937185 7.167395 41 1 0 1.940652 8.479201 2.377241 42 1 0 0.521420 10.872241 -0.870347 43 1 0 -1.345851 11.710577 0.596884 44 1 0 -0.908381 10.830185 5.203849 45 1 0 0.195546 9.918133 6.240521 46 1 0 -0.401533 6.452383 3.719464 47 1 0 -2.168103 6.509000 3.625463 48 1 0 -1.191324 7.382896 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380023 3.414397 5.618627 3.009328 0.000000 6 N 6.192356 4.683673 5.747294 3.118035 1.348478 7 N 7.487644 4.518328 5.757472 4.808684 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519861 9 N 9.329232 12.572975 13.232549 9.015958 10.429884 10 C 7.357284 5.147800 5.797554 4.234681 2.076074 11 C 6.301047 3.302321 5.621487 4.130546 1.343359 12 C 3.965792 2.907140 5.890828 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753639 3.991416 5.466271 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237491 9.477733 4.997954 5.947327 18 C 2.538716 6.272166 8.767033 4.106250 5.462214 19 C 8.172784 11.462224 12.324364 7.987083 9.424557 20 C 3.975968 7.545814 9.497683 4.781327 6.237375 21 C 4.689597 8.625913 10.863468 6.114805 7.253312 22 C 6.060854 9.842613 11.677601 6.992810 8.189349 23 C 6.749917 10.109855 11.270396 6.778950 8.243018 24 C 6.283564 9.211682 9.961836 5.607199 7.366563 25 C 4.971301 7.901898 9.003828 4.474271 6.315866 26 C 5.201638 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736385 3.611922 2.346460 4.927956 4.935732 30 C 6.827430 2.344307 3.601858 4.779091 4.378071 31 C 5.525194 1.356578 4.054270 3.667802 3.344510 32 H 8.274149 6.195305 6.191486 4.912751 3.114164 33 H 6.218859 2.663354 5.854342 4.667053 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126578 10.551158 6.055244 6.847564 37 H 4.412083 8.637372 11.384244 6.628000 7.490608 38 H 6.755333 10.698780 12.728234 8.018057 9.043293 39 H 7.106303 9.653171 9.809853 5.776398 7.690962 40 H 4.913045 7.292606 7.985891 3.601554 5.789164 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895577 43 H 7.261583 2.556965 4.498578 5.743262 5.031816 44 H 3.697503 2.321897 6.404438 3.345359 2.051926 45 H 3.620790 3.891051 6.706747 2.572892 2.055824 46 H 4.226022 4.804992 5.412766 2.561887 5.209360 47 H 3.540340 4.577472 6.403786 3.900652 5.932791 48 H 4.648118 3.726062 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682907 0.000000 9 N 9.796260 12.006414 7.607504 0.000000 10 C 1.318768 1.356101 6.142727 10.849822 0.000000 11 C 2.201876 1.317602 5.759329 11.722316 2.081982 12 C 2.438211 3.586494 3.289153 9.915022 3.465775 13 C 3.204467 4.416958 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695413 6.888135 3.133933 10.287089 6.729204 16 C 4.965313 6.461595 1.301107 8.866070 6.183431 17 C 6.448913 8.093894 2.300771 7.744608 7.703644 18 C 5.726566 7.611445 1.376269 6.844333 7.031906 19 C 8.870102 11.088801 6.465764 1.159165 9.978323 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201171 9.237252 3.728508 4.819447 8.454431 22 C 7.945705 10.063165 4.866930 3.500989 9.153913 23 C 7.816402 10.028657 5.071024 2.586543 8.995757 24 C 6.908095 9.155837 4.228953 3.502546 8.103938 25 C 6.045009 8.246337 2.849687 4.821681 7.312654 26 C 3.639745 4.166816 4.413382 11.320060 4.272195 27 C 4.019918 4.535687 5.173060 11.537775 4.481425 28 C 4.987102 4.958796 6.515458 12.863243 5.143179 29 C 5.577317 5.074914 7.181752 13.920877 5.598565 30 C 5.306233 4.737845 6.659900 13.749197 5.426187 31 C 4.388559 4.271637 5.337405 12.510641 4.784018 32 H 2.094071 2.144406 6.871432 10.871467 1.077299 33 H 3.224688 2.146233 6.090822 12.475541 3.139757 34 H 3.477468 5.394074 1.976846 8.150307 4.720839 35 H 5.068261 5.872970 3.315120 10.915808 6.011622 36 H 7.335376 8.951999 3.340207 7.704441 8.568959 37 H 7.587736 9.486875 4.073725 5.620265 8.821194 38 H 8.809257 10.877786 5.824969 3.481228 9.984884 39 H 7.095696 9.354174 4.862768 3.484676 8.225576 40 H 5.515311 7.699800 2.492518 5.633741 6.776320 41 H 3.965576 4.901115 4.926609 10.764106 4.542945 42 H 6.489434 5.761339 8.250321 14.929341 6.365873 43 H 6.061415 5.212365 7.413744 14.637424 6.087075 44 H 3.281489 3.902382 3.765418 10.639959 4.106206 45 H 2.609656 4.194217 2.692453 8.935604 3.808060 46 H 5.622645 7.067051 2.926150 9.532372 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889252 6.796278 4.133895 11.228949 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056511 4.643596 4.773663 3.904012 4.684170 18 C 6.702766 4.262984 4.240912 3.657029 4.327070 19 C 10.731207 8.840053 8.887353 8.883170 9.191978 20 C 7.543063 5.242806 5.253157 4.913392 5.438839 21 C 8.522858 6.303620 6.508271 6.130715 6.727515 22 C 9.478058 7.376861 7.568556 7.321246 7.830962 23 C 9.563538 7.551222 7.590090 7.509483 7.869120 24 C 8.703802 6.694707 6.549651 6.559681 6.806546 25 C 7.658338 5.494611 5.295489 5.201497 5.506308 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555855 3.570379 28 C 4.588011 4.769670 3.793192 4.696823 4.574575 29 C 4.606989 5.105486 4.333715 5.071825 5.082254 30 C 3.983279 4.384747 3.832076 4.405577 4.702848 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692171 4.707533 5.891266 34 H 4.685740 2.629673 1.919822 2.489251 3.020647 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922964 5.584512 5.823654 4.937167 5.689678 37 H 8.692459 6.476424 6.810667 6.305111 7.012924 38 H 10.300715 8.246722 8.533929 8.253623 8.808247 39 H 9.012216 7.143662 6.881387 7.027708 7.141116 40 H 7.121668 4.993651 4.564458 4.567913 4.731898 41 H 4.508350 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152466 5.413039 6.115311 6.038825 43 H 4.444123 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140115 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725320 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468964 7.879735 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909592 9.522335 30 C 5.827313 8.131682 7.910423 12.690187 9.049161 31 C 4.498133 6.778730 6.559770 11.432961 7.716138 32 H 7.052055 8.484779 7.715502 10.082918 8.017579 33 H 5.477830 7.192282 7.023137 11.447378 8.015574 34 H 2.482994 4.227702 3.217152 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157503 5.874777 4.619336 2.667608 3.396988 40 H 3.755089 4.029917 2.675848 4.581717 2.143747 41 H 4.850896 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970221 9.581978 13.932385 10.590945 43 H 6.471761 8.679160 8.599750 13.561366 9.809290 44 H 3.046477 4.663584 4.600959 9.540939 5.745945 45 H 2.627856 3.925934 3.451821 7.858080 4.312724 46 H 2.745333 4.785568 4.143139 8.473802 5.016508 47 H 2.699555 4.527742 4.395855 9.378609 5.559732 48 H 3.427598 5.714350 5.376028 10.151413 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895917 6.684606 27 C 8.710164 9.624340 9.379917 8.153302 7.059977 28 C 10.087073 11.005994 10.743996 9.499083 8.426174 29 C 10.820703 11.836549 11.702805 10.517658 9.367347 30 C 10.277197 11.386843 11.413550 10.326480 9.094313 31 C 8.920621 10.049483 10.131259 9.093669 7.833725 32 H 8.930979 9.494546 9.221113 8.336545 7.697425 33 H 8.978472 10.029734 10.220519 9.389392 8.261645 34 H 5.155897 6.033405 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292164 9.094469 8.717540 7.434476 6.438742 42 H 11.895457 12.902696 12.743287 11.538723 10.407948 43 H 10.986014 12.145945 12.257742 11.220824 9.958777 44 H 6.703896 7.875579 8.210806 7.454190 6.206356 45 H 5.301625 6.350090 6.570059 5.804447 4.638535 46 H 6.367074 7.341717 7.213404 6.059450 4.839739 47 H 6.751950 7.895611 8.041561 7.077719 5.777269 48 H 7.782842 8.869981 8.853396 7.735744 6.466121 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156694 5.741483 6.295205 6.289745 33 H 3.372161 4.275034 4.701525 4.417227 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109773 37 H 8.321537 9.153172 10.512197 11.130709 10.464720 38 H 10.034547 10.649933 12.032411 12.830715 12.332768 39 H 8.115933 8.191263 9.489109 10.602106 10.550877 40 H 5.859790 6.114922 7.462974 8.459454 8.282720 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359914 3.613783 4.719058 5.486408 5.324580 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917095 4.151683 0.000000 34 H 4.416984 5.363591 5.229078 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760229 9.330546 8.029708 5.263592 5.198598 37 H 9.090256 9.370230 9.046090 5.700994 6.825397 38 H 10.980993 10.308079 10.831924 7.061992 8.935437 39 H 9.390432 8.351513 9.764916 4.975087 8.040532 40 H 7.078887 7.175787 7.736598 2.709693 5.586505 41 H 3.358034 5.072415 4.971998 3.152421 4.414308 42 H 3.376654 6.981774 5.190668 6.903739 5.944638 43 H 2.129093 6.970831 3.771630 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388713 3.253964 46 H 4.352683 7.436746 6.379489 2.562867 3.053879 47 H 4.501120 8.583172 6.690102 3.850251 2.510663 48 H 3.199862 7.605610 5.764095 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942762 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846377 10.143845 7.368283 5.441929 42 H 10.992160 12.208863 13.901599 11.584582 9.481007 43 H 9.604302 11.088615 13.058011 11.499175 9.193484 44 H 5.524527 6.708742 8.680321 7.995871 5.790299 45 H 4.823564 5.486675 7.197596 6.331352 4.286140 46 H 5.803040 6.808354 8.363364 6.283004 3.964153 47 H 5.430689 6.943135 8.821888 7.489597 5.120642 48 H 6.718796 8.075274 9.859769 7.988829 5.621853 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438427 6.187959 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318897 5.105519 4.706290 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457686199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059280516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3410 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2687 2546. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000056 0.000003426 0.000001024 2 9 0.000002055 0.000003011 0.000001373 3 9 -0.000001158 -0.000000815 -0.000000481 4 8 -0.000000542 -0.000000710 -0.000000330 5 7 0.000003120 -0.000000777 0.000000590 6 7 0.000002865 -0.000002316 -0.000000134 7 7 0.000004816 -0.000001753 0.000000588 8 7 -0.000000979 0.000000688 -0.000000092 9 7 -0.000003011 -0.000005458 -0.000002329 10 6 0.000003941 -0.000002919 0.000000093 11 6 0.000004142 -0.000000512 0.000000761 12 6 0.000002083 0.000000455 0.000000569 13 6 0.000000252 0.000000539 0.000000252 14 6 -0.000000605 0.000002166 0.000000493 15 6 -0.000002381 0.000002381 0.000000172 16 6 -0.000000634 0.000001908 0.000000463 17 6 -0.000000535 0.000002224 0.000000549 18 6 -0.000000921 0.000000798 -0.000000017 19 6 -0.000002566 -0.000004483 -0.000001839 20 6 -0.000001370 -0.000000568 -0.000000427 21 6 -0.000001055 -0.000000589 -0.000000399 22 6 -0.000001479 -0.000001852 -0.000000875 23 6 -0.000002178 -0.000003130 -0.000001443 24 6 -0.000002541 -0.000003081 -0.000001512 25 6 -0.000002105 -0.000001817 -0.000001068 26 6 0.000000440 0.000000833 0.000000348 27 6 -0.000000404 -0.000000126 -0.000000138 28 6 -0.000000286 0.000000095 -0.000000047 29 6 0.000000529 0.000001318 0.000000503 30 6 0.000001310 0.000002325 0.000000963 31 6 0.000001176 0.000002107 0.000000881 32 1 0.000004205 -0.000004157 -0.000000267 33 1 0.000004408 0.000000779 0.000001223 34 1 -0.000000823 -0.000000738 -0.000000415 35 1 0.000000063 0.000003151 0.000000936 36 1 -0.000000289 0.000002602 0.000000703 37 1 -0.000000388 0.000000341 0.000000007 38 1 -0.000001161 -0.000001901 -0.000000792 39 1 -0.000003140 -0.000004055 -0.000001920 40 1 -0.000002414 -0.000001779 -0.000001082 41 1 -0.000001121 -0.000001033 -0.000000557 42 1 0.000000564 0.000001464 0.000000546 43 1 0.000002035 0.000003235 0.000001425 44 1 0.000002519 0.000001528 0.000001036 45 1 0.000001876 -0.000000071 0.000000438 46 1 -0.000002969 0.000001301 -0.000000293 47 1 -0.000002945 0.000003400 0.000000321 48 1 -0.000002343 0.000002565 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001875 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 0.000000023 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -9.23D-11 DEPred=-5.67D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-7.79766051D-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: 0.82773 0.17227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14914 0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 -0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 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0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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=-2.295127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099822 6.702082 2 9 0 -1.709361 11.024755 3.033191 3 9 0 2.316034 9.186771 -0.080009 4 8 0 1.179731 8.318060 4.482413 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361070 11.070215 5.349715 7 7 0 2.169873 13.016202 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571160 4.011344 12.033621 10 6 0 2.970092 12.136217 4.868176 11 6 0 0.988202 12.440463 4.307644 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255340 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374130 8.069781 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523261 11.316927 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203000 6.285331 10.081247 22 6 0 0.691505 5.673557 10.937462 23 6 0 1.888503 5.153246 10.435206 24 6 0 2.174776 5.253253 9.071256 25 6 0 1.270565 5.864733 8.223002 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412575 10.539328 0.150878 30 6 0 -0.617434 11.000306 0.958854 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028827 12.286883 4.998378 33 1 0 0.053866 12.812397 3.921349 34 1 0 1.008403 7.866702 5.325716 35 1 0 -2.084546 8.968647 4.122046 36 1 0 -2.727073 7.230008 8.978970 37 1 0 -1.115780 6.699106 10.485750 38 1 0 0.474511 5.601337 11.993163 39 1 0 3.099697 4.850747 8.684577 40 1 0 1.485495 5.937198 7.167398 41 1 0 1.940649 8.479197 2.377237 42 1 0 0.521420 10.872246 -0.870345 43 1 0 -1.345848 11.710584 0.596889 44 1 0 -0.908377 10.830182 5.203853 45 1 0 0.195551 9.918128 6.240521 46 1 0 -0.401539 6.452382 3.719460 47 1 0 -2.168109 6.509003 3.625461 48 1 0 -1.191330 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380029 3.414395 5.618625 3.009329 0.000000 6 N 6.192364 4.683670 5.747286 3.118033 1.348478 7 N 7.487649 4.518325 5.757473 4.808687 2.185639 8 N 2.551289 5.224847 7.397067 2.801741 4.519858 9 N 9.329232 12.572970 13.232551 9.015957 10.429875 10 C 7.357291 5.147796 5.797548 4.234682 2.076074 11 C 6.301051 3.302319 5.621491 4.130549 1.343359 12 C 3.965797 2.907139 5.890827 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823410 15 C 3.753636 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947331 18 C 2.538716 6.272165 8.767035 4.106251 5.462214 19 C 8.172785 11.462220 12.324366 7.987082 9.424549 20 C 3.975968 7.545812 9.497685 4.781327 6.237372 21 C 4.689597 8.625912 10.863471 6.114808 7.253314 22 C 6.060854 9.842611 11.677604 6.992812 8.189348 23 C 6.749918 10.109851 11.270398 6.778950 8.243011 24 C 6.283564 9.211677 9.961836 5.607196 7.366552 25 C 4.971302 7.901894 9.003829 4.474267 6.315855 26 C 5.201639 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935730 30 C 6.827431 2.344307 3.601858 4.779091 4.378068 31 C 5.525196 1.356578 4.054270 3.667802 3.344508 32 H 8.274157 6.195300 6.191476 4.912751 3.114164 33 H 6.218861 2.663355 5.854352 4.667058 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055246 6.847569 37 H 4.412083 8.637373 11.384248 6.628004 7.490615 38 H 6.755333 10.698778 12.728238 8.018060 9.043295 39 H 7.106303 9.653164 9.809852 5.776392 7.690945 40 H 4.913046 7.292600 7.985890 3.601547 5.789149 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895574 43 H 7.261585 2.556965 4.498578 5.743262 5.031813 44 H 3.697508 2.321898 6.404438 3.345359 2.051926 45 H 3.620798 3.891052 6.706746 2.572892 2.055824 46 H 4.226019 4.804993 5.412767 2.561887 5.209360 47 H 3.540335 4.577472 6.403787 3.900652 5.932791 48 H 4.648115 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682905 0.000000 9 N 9.796253 12.006404 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849813 0.000000 11 C 2.201876 1.317602 5.759326 11.722305 2.081982 12 C 2.438211 3.586494 3.289150 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133935 10.287095 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448920 8.093898 2.300771 7.744609 7.703650 18 C 5.726570 7.611445 1.376269 6.844333 7.031909 19 C 8.870095 11.088792 6.465764 1.159165 9.978316 20 C 6.204462 8.280978 2.455568 5.378261 7.499944 21 C 7.201178 9.237254 3.728509 4.819447 8.454436 22 C 7.945708 10.063165 4.866930 3.500989 9.153916 23 C 7.816397 10.028649 5.071024 2.586543 8.995752 24 C 6.908084 9.155825 4.228953 3.502546 8.103926 25 C 6.045000 8.246327 2.849687 4.821681 7.312644 26 C 3.639740 4.166816 4.413382 11.320058 4.272191 27 C 4.019911 4.535689 5.173060 11.537775 4.481421 28 C 4.987093 4.958797 6.515458 12.863243 5.143173 29 C 5.577309 5.074913 7.181752 13.920876 5.598557 30 C 5.306225 4.737842 6.659900 13.749195 5.426180 31 C 4.388553 4.271635 5.337404 12.510638 4.784012 32 H 2.094071 2.144406 6.871432 10.871459 1.077299 33 H 3.224689 2.146233 6.090819 12.475529 3.139757 34 H 3.477467 5.394076 1.976846 8.150306 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335385 8.952004 3.340207 7.704442 8.568968 37 H 7.587749 9.486882 4.073725 5.620265 8.821206 38 H 8.809264 10.877788 5.824969 3.481228 9.984890 39 H 7.095679 9.354156 4.862768 3.484676 8.225557 40 H 5.515294 7.699785 2.492518 5.633741 6.776304 41 H 3.965570 4.901118 4.926609 10.764108 4.542942 42 H 6.489425 5.761337 8.250321 14.929341 6.365865 43 H 6.061408 5.212361 7.413743 14.637421 6.087067 44 H 3.281490 3.902381 3.765413 10.639950 4.106206 45 H 2.609658 4.194217 2.692449 8.935593 3.808061 46 H 5.622643 7.067053 2.926153 9.532380 6.707714 47 H 6.655161 7.842922 3.442555 10.482111 7.720816 48 H 5.889249 6.796279 4.133897 11.228956 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643599 4.773665 3.904012 4.684169 18 C 6.702765 4.262982 4.240912 3.657029 4.327071 19 C 10.731197 8.840046 8.887350 8.883171 9.191983 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522858 6.303620 6.508273 6.130716 6.727517 22 C 9.478055 7.376859 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590088 7.509484 7.869125 24 C 8.703790 6.694696 6.549647 6.559682 6.806553 25 C 7.658328 5.494602 5.295485 5.201497 5.506314 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006174 3.633793 2.525196 3.555856 3.570380 28 C 4.588014 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692175 4.707535 5.891270 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584516 5.823655 4.937167 5.689677 37 H 8.692463 6.476429 6.810670 6.305112 7.012923 38 H 10.300715 8.246721 8.533931 8.253624 8.808249 39 H 9.012200 7.143649 6.881381 7.027709 7.141124 40 H 7.121654 4.993637 4.564451 4.567913 4.731906 41 H 4.508354 3.890295 2.720842 3.782160 3.658523 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370387 28 C 6.072750 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522335 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432958 7.716137 32 H 7.052057 8.484787 7.715506 10.082913 8.017580 33 H 5.477830 7.192281 7.023134 11.447367 8.015569 34 H 2.482995 4.227704 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970222 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046476 4.663585 4.600957 9.540929 5.745940 45 H 2.627857 3.925939 3.451820 7.858071 4.312720 46 H 2.745333 4.785567 4.143141 8.473809 5.016512 47 H 2.699555 4.527739 4.395857 9.378616 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476085 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684603 27 C 8.710166 9.624342 9.379917 8.153300 7.059976 28 C 10.087075 11.005996 10.743997 9.499082 8.426173 29 C 10.820704 11.836550 11.702805 10.517656 9.367345 30 C 10.277197 11.386843 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930987 9.494552 9.221110 8.336534 7.697416 33 H 8.978469 10.029728 10.220510 9.389380 8.261634 34 H 5.155900 6.033407 5.851864 4.713769 3.531412 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292167 9.094472 8.717542 7.434475 6.438742 42 H 11.895458 12.902697 12.743287 11.538722 10.407947 43 H 10.986014 12.145944 12.257740 11.220821 9.958774 44 H 6.703894 7.875575 8.210798 7.454179 6.206346 45 H 5.301625 6.350087 6.570051 5.804434 4.638523 46 H 6.367076 7.341721 7.213411 6.059458 4.839747 47 H 6.751952 7.895614 8.041567 7.077729 5.777278 48 H 7.782844 8.869984 8.853401 7.735750 6.466126 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156863 5.156688 5.741474 6.295195 6.289736 33 H 3.372168 4.275043 4.701534 4.417235 3.537046 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153175 10.512201 11.130712 10.464722 38 H 10.034548 10.649936 12.032414 12.830717 12.332768 39 H 8.115928 8.191260 9.489107 10.602103 10.550873 40 H 5.859785 6.114919 7.462971 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719058 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744132 0.000000 33 H 2.917100 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403124 3.497061 0.000000 36 H 7.760230 9.330556 8.029708 5.263594 5.198597 37 H 9.090258 9.370245 9.046090 5.700998 6.825397 38 H 10.980994 10.308089 10.831920 7.061995 8.935437 39 H 9.390427 8.351494 9.764901 4.975082 8.040532 40 H 7.078882 7.175771 7.736585 2.709685 5.586505 41 H 3.358034 5.072410 4.972007 3.152421 4.414308 42 H 3.376654 6.981763 5.190676 6.903739 5.944638 43 H 2.129093 6.970822 3.771634 6.532972 4.526657 44 H 2.967607 5.151717 2.549490 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352683 7.436745 6.379493 2.562868 3.053879 47 H 4.501121 8.583171 6.690104 3.850252 2.510663 48 H 3.199862 7.605607 5.764100 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846381 10.143849 7.368281 5.441927 42 H 10.992161 12.208866 13.901601 11.584580 9.481005 43 H 9.604302 11.088616 13.058011 11.499170 9.193480 44 H 5.524529 6.708744 8.680318 7.995857 5.790287 45 H 4.823569 5.486680 7.197596 6.331336 4.286124 46 H 5.803039 6.808355 8.363367 6.283015 3.964163 47 H 5.430686 6.943133 8.821890 7.489609 5.120654 48 H 6.718794 8.075274 9.859772 7.988837 5.621860 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769784 4.903831 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458435857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060030169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2541 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1100 589. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000003411 0.000001009 2 9 0.000002085 0.000002994 0.000001350 3 9 -0.000001137 -0.000000822 -0.000000494 4 8 -0.000000555 -0.000000741 -0.000000330 5 7 0.000003004 -0.000000746 0.000000506 6 7 0.000002877 -0.000002312 -0.000000004 7 7 0.000004761 -0.000001787 0.000000540 8 7 -0.000000976 0.000000643 -0.000000099 9 7 -0.000003006 -0.000005485 -0.000002329 10 6 0.000003998 -0.000002880 0.000000062 11 6 0.000004149 -0.000000509 0.000000789 12 6 0.000002035 0.000000449 0.000000578 13 6 0.000000239 0.000000630 0.000000256 14 6 -0.000000585 0.000002133 0.000000490 15 6 -0.000002355 0.000002359 0.000000158 16 6 -0.000000694 0.000001988 0.000000430 17 6 -0.000000450 0.000002251 0.000000527 18 6 -0.000000974 0.000000768 0.000000097 19 6 -0.000002505 -0.000004508 -0.000001779 20 6 -0.000001360 -0.000000560 -0.000000465 21 6 -0.000001021 -0.000000576 -0.000000423 22 6 -0.000001529 -0.000001812 -0.000000845 23 6 -0.000002244 -0.000003096 -0.000001458 24 6 -0.000002552 -0.000003079 -0.000001610 25 6 -0.000002142 -0.000001824 -0.000001041 26 6 0.000000390 0.000000868 0.000000325 27 6 -0.000000444 -0.000000102 -0.000000093 28 6 -0.000000304 0.000000127 -0.000000086 29 6 0.000000508 0.000001319 0.000000518 30 6 0.000001312 0.000002295 0.000001015 31 6 0.000001233 0.000002063 0.000000874 32 1 0.000004206 -0.000004159 -0.000000257 33 1 0.000004470 0.000000745 0.000001231 34 1 -0.000000804 -0.000000739 -0.000000413 35 1 0.000000069 0.000003141 0.000000948 36 1 -0.000000283 0.000002600 0.000000702 37 1 -0.000000381 0.000000355 0.000000011 38 1 -0.000001141 -0.000001894 -0.000000802 39 1 -0.000003138 -0.000004082 -0.000001916 40 1 -0.000002418 -0.000001797 -0.000001079 41 1 -0.000001102 -0.000001043 -0.000000552 42 1 0.000000563 0.000001458 0.000000551 43 1 0.000002032 0.000003231 0.000001415 44 1 0.000002597 0.000001503 0.000001045 45 1 0.000001877 -0.000000050 0.000000410 46 1 -0.000002989 0.000001311 -0.000000300 47 1 -0.000002953 0.000003395 0.000000322 48 1 -0.000002344 0.000002562 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001875 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 0.000000027 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 5.14D-11 DEPred=-2.30D-12 R=-2.24D+01 Trust test=-2.24D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.60307030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.292794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099863 6.702098 2 9 0 -1.709377 11.024737 3.033169 3 9 0 2.316057 9.186774 -0.079993 4 8 0 1.179737 8.318086 4.482430 5 7 0 1.080710 11.283627 4.984208 6 7 0 2.361039 11.070255 5.349753 7 7 0 2.169853 13.016218 4.216797 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571149 4.011284 12.033592 10 6 0 2.970063 12.136254 4.868208 11 6 0 0.988185 12.440469 4.307620 12 6 0 0.046257 10.312495 5.238148 13 6 0 0.063991 9.133630 4.235433 14 6 0 -1.255438 8.315257 4.392888 15 6 0 -1.255314 7.085040 3.484856 16 6 0 -1.424479 7.891942 5.821396 17 6 0 -2.169782 7.374168 8.069795 18 6 0 -0.875845 7.028303 7.794875 19 6 0 2.817524 4.523214 11.316905 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202969 6.285372 10.081254 22 6 0 0.691532 5.673583 10.937463 23 6 0 1.888499 5.153215 10.435191 24 6 0 2.174745 5.253181 9.071233 25 6 0 1.270539 5.864676 8.222984 26 6 0 0.188452 9.632095 2.808213 27 6 0 1.219090 9.180644 1.990405 28 6 0 1.312087 9.638365 0.689194 29 6 0 0.412582 10.539312 0.150874 30 6 0 -0.617437 11.000285 0.958840 31 6 0 -0.707425 10.540672 2.257233 32 1 0 4.028794 12.286931 4.998435 33 1 0 0.053855 12.812387 3.921296 34 1 0 1.008405 7.866721 5.325729 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727050 7.230058 8.978990 37 1 0 -1.115724 6.699193 10.485768 38 1 0 0.474559 5.601396 11.993171 39 1 0 3.099642 4.850631 8.684542 40 1 0 1.485446 5.937110 7.167374 41 1 0 1.940666 8.479216 2.377258 42 1 0 0.521430 10.872224 -0.870351 43 1 0 -1.345857 11.710551 0.596865 44 1 0 -0.908401 10.830192 5.203837 45 1 0 0.195522 9.918151 6.240521 46 1 0 -0.401508 6.452384 3.719482 47 1 0 -2.168078 6.508986 3.625468 48 1 0 -1.191297 7.382882 2.439842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379991 3.414405 5.618630 3.009323 0.000000 6 N 6.192318 4.683686 5.747318 3.118037 1.348478 7 N 7.487614 4.518339 5.757466 4.808673 2.185640 8 N 2.551289 5.224855 7.397062 2.801742 4.519871 9 N 9.329232 12.572990 13.232532 9.015955 10.429913 10 C 7.357248 5.147815 5.797572 4.234678 2.076074 11 C 6.301021 3.302327 5.621470 4.130532 1.343359 12 C 3.965763 2.907141 5.890829 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065319 5.789800 2.436823 3.823411 15 C 3.753658 3.991416 5.466271 2.906033 5.033209 16 C 1.732055 4.203544 7.105955 2.959117 4.298882 17 C 1.712432 6.237486 9.477729 4.997945 5.947304 18 C 2.538716 6.272168 8.767027 4.106245 5.462210 19 C 8.172784 11.462239 12.324348 7.987081 9.424584 20 C 3.975968 7.545821 9.497674 4.781323 6.237382 21 C 4.689599 8.625911 10.863451 6.114788 7.253294 22 C 6.060855 9.842615 11.677582 6.992796 8.189341 23 C 6.749917 10.109867 11.270382 6.778947 8.243040 24 C 6.283562 9.211703 9.961830 5.607209 7.366612 25 C 4.971299 7.901918 9.003825 4.474284 6.315912 26 C 5.201630 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661222 28 C 7.501670 4.067615 1.342959 4.018618 4.605167 29 C 7.736382 3.611922 2.346460 4.927956 4.935739 30 C 6.827424 2.344307 3.601858 4.779091 4.378079 31 C 5.525186 1.356578 4.054270 3.667802 3.344518 32 H 8.274111 6.195322 6.191516 4.912751 3.114164 33 H 6.218841 2.663353 5.854309 4.667036 2.126340 34 H 4.151498 4.755547 5.716145 0.971719 3.434692 35 H 2.842295 2.356681 6.088509 3.347930 4.015144 36 H 2.443600 7.126572 10.551154 6.055234 6.847536 37 H 4.412086 8.637359 11.384220 6.627973 7.490562 38 H 6.755336 10.698777 12.728210 8.018037 9.043270 39 H 7.106301 9.653199 9.809852 5.776419 7.691034 40 H 4.913041 7.292633 7.985898 3.601587 5.789238 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760330 4.498581 2.585748 5.967349 5.895584 43 H 7.261577 2.556965 4.498578 5.743262 5.031825 44 H 3.697476 2.321897 6.404436 3.345359 2.051927 45 H 3.620752 3.891051 6.706748 2.572892 2.055823 46 H 4.226038 4.804993 5.412769 2.561888 5.209359 47 H 3.540371 4.577470 6.403785 3.900653 5.932790 48 H 4.648136 3.726064 4.680291 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682915 0.000000 9 N 9.796282 12.006447 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849847 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289167 9.915049 3.465775 13 C 3.204474 4.416954 2.956871 9.967440 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695418 6.888132 3.133918 10.287061 6.729207 16 C 4.965306 6.461591 1.301107 8.866069 6.183425 17 C 6.448878 8.093872 2.300771 7.744608 7.703612 18 C 5.726553 7.611441 1.376269 6.844332 7.031894 19 C 8.870120 11.088830 6.465763 1.159165 9.978344 20 C 6.204458 8.280987 2.455567 5.378260 7.499942 21 C 7.201135 9.237230 3.728506 4.819447 8.454395 22 C 7.945679 10.063154 4.866928 3.500990 9.153888 23 C 7.816415 10.028679 5.071022 2.586543 8.995772 24 C 6.908145 9.155890 4.228952 3.502546 8.103989 25 C 6.045056 8.246384 2.849687 4.821680 7.312701 26 C 3.639761 4.166814 4.413384 11.320061 4.272207 27 C 4.019937 4.535681 5.173058 11.537767 4.481439 28 C 4.987125 4.958793 6.515455 12.863233 5.143198 29 C 5.577341 5.074918 7.181751 13.920873 5.598587 30 C 5.306254 4.737853 6.659902 13.749201 5.426209 31 C 4.388577 4.271644 5.337408 12.510648 4.784035 32 H 2.094071 2.144407 6.871435 10.871487 1.077299 33 H 3.224688 2.146233 6.090836 12.475582 3.139757 34 H 3.477474 5.394071 1.976845 8.150306 4.720841 35 H 5.068266 5.872974 3.315121 10.915809 6.011627 36 H 7.335334 8.951971 3.340207 7.704441 8.568920 37 H 7.587668 9.486823 4.073721 5.620266 8.821126 38 H 8.809212 10.877757 5.824966 3.481229 9.984838 39 H 7.095778 9.354253 4.862769 3.484675 8.225660 40 H 5.515395 7.699876 2.492520 5.633741 6.776403 41 H 3.965592 4.901104 4.926604 10.764092 4.542953 42 H 6.489459 5.761344 8.250319 14.929335 6.365897 43 H 6.061436 5.212378 7.413746 14.637431 6.087098 44 H 3.281488 3.902384 3.765435 10.639992 4.106206 45 H 2.609650 4.194217 2.692468 8.935637 3.808057 46 H 5.622649 7.067046 2.926129 9.532334 6.707715 47 H 6.655166 7.842919 3.442537 10.482070 7.720819 48 H 5.889261 6.796276 4.133882 11.228919 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434317 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864371 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056495 4.643579 4.773655 3.904013 4.684178 18 C 6.702767 4.262985 4.240910 3.657028 4.327064 19 C 10.731239 8.840079 8.887358 8.883165 9.191951 20 C 7.543075 5.242817 5.253158 4.913390 5.438825 21 C 8.522846 6.303611 6.508261 6.130712 6.727508 22 C 9.478057 7.376861 7.568549 7.321242 7.830950 23 C 9.563565 7.551244 7.590094 7.509479 7.869096 24 C 8.703852 6.694749 6.549666 6.559678 6.806513 25 C 7.658385 5.494653 5.295506 5.201494 5.506277 26 C 3.282493 2.527400 1.516877 2.515965 3.004962 27 C 4.006154 3.633794 2.525196 3.555856 3.570379 28 C 4.587996 4.769671 3.793193 4.696823 4.574575 29 C 4.606979 5.105487 4.333715 5.071824 5.082254 30 C 3.983275 4.384749 3.832076 4.405577 4.702848 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638071 7.567852 33 H 1.077284 2.825530 3.692159 4.707529 5.891257 34 H 4.685736 2.629678 1.919822 2.489249 3.020639 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922945 5.584492 5.823644 4.937168 5.689689 37 H 8.692422 6.476393 6.810646 6.305106 7.012926 38 H 10.300700 8.246710 8.533917 8.253619 8.808239 39 H 9.012288 7.143721 6.881411 7.027705 7.141075 40 H 7.121738 4.993714 4.564488 4.567910 4.731855 41 H 4.508331 3.890294 2.720842 3.782159 3.658522 42 H 5.430345 6.152467 5.413039 6.115311 6.038825 43 H 4.444124 5.043218 4.676257 5.093721 5.453810 44 H 2.644473 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843994 4.210123 46 H 6.175299 4.172206 2.769833 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815319 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535533 10.546576 7.370380 28 C 6.072749 8.468959 7.879731 11.890305 8.746476 29 C 6.522131 8.910447 8.509875 12.909588 9.522332 30 C 5.827312 8.131678 7.910422 12.690190 9.049162 31 C 4.498133 6.778726 6.559769 11.432967 7.716140 32 H 7.052048 8.484742 7.715486 10.082934 8.017571 33 H 5.477831 7.192277 7.023146 11.447415 8.015593 34 H 2.482991 4.227692 3.217145 7.095502 3.813915 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720947 2.721537 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850895 7.107876 6.276022 9.815097 6.929818 42 H 7.579454 9.970218 9.581975 13.932380 10.590942 43 H 6.471761 8.679157 8.599750 13.561373 9.809293 44 H 3.046478 4.663572 4.600967 9.540970 5.745962 45 H 2.627849 3.925909 3.451820 7.858111 4.312737 46 H 2.745331 4.785572 4.143127 8.473765 5.016485 47 H 2.699557 4.527757 4.395851 9.378578 5.559717 48 H 3.427598 5.714358 5.376022 10.151385 6.476068 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895927 6.684617 27 C 8.710148 9.624325 9.379910 8.153304 7.059981 28 C 10.087058 11.005980 10.743988 9.499083 8.426176 29 C 10.820691 11.836538 11.702802 10.517662 9.367352 30 C 10.277189 11.386837 11.413552 10.326490 9.094324 31 C 8.920614 10.049479 10.131264 9.093682 7.833739 32 H 8.930934 9.494511 9.221122 8.336595 7.697470 33 H 8.978473 10.029744 10.220552 9.389443 8.261691 34 H 5.155881 6.033392 5.851862 4.713782 3.531429 35 H 6.800918 8.063125 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292145 9.094450 8.717528 7.434473 6.438742 42 H 11.895445 12.902685 12.743282 11.538726 10.407951 43 H 10.986009 12.145942 12.257748 11.220837 9.958789 44 H 6.703896 7.875587 8.210834 7.454233 6.206398 45 H 5.301613 6.350090 6.570087 5.804498 4.638586 46 H 6.367060 7.341697 7.213371 6.059406 4.839697 47 H 6.751950 7.895602 8.041533 7.077677 5.777229 48 H 7.782834 8.869967 8.853371 7.735710 6.466090 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156884 5.156715 5.741511 6.295237 6.289774 33 H 3.372140 4.275006 4.701494 4.417198 3.537018 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235222 8.259366 9.530755 9.937007 9.109769 37 H 8.321517 9.153149 10.512176 11.130691 10.464704 38 H 10.034533 10.649914 12.032392 12.830700 12.332758 39 H 8.115951 8.191273 9.489116 10.602116 10.550895 40 H 5.859812 6.114938 7.462986 8.459467 8.282739 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359916 3.613786 4.719060 5.486410 5.324582 47 H 3.996868 4.613469 5.525058 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744160 0.000000 33 H 2.917077 4.151683 0.000000 34 H 4.416984 5.363593 5.229073 0.000000 35 H 2.800940 7.010855 4.403124 3.497059 0.000000 36 H 7.760224 9.330499 8.029702 5.263581 5.198601 37 H 9.090240 9.370150 9.046068 5.700969 6.825396 38 H 10.980984 10.308021 10.831923 7.061974 8.935437 39 H 9.390454 8.351603 9.764983 4.975108 8.040534 40 H 7.078909 7.175872 7.736661 2.709728 5.586506 41 H 3.358034 5.072430 4.971970 3.152418 4.414308 42 H 3.376654 6.981809 5.190640 6.903738 5.944637 43 H 2.129093 6.970861 3.771614 6.532973 4.526656 44 H 2.967606 5.151716 2.549499 3.531453 2.453366 45 H 4.131517 4.674170 3.711534 2.388721 3.253962 46 H 4.352684 7.436749 6.379477 2.562856 3.053879 47 H 4.501119 8.583176 6.690095 3.850243 2.510662 48 H 3.199862 7.605620 5.764082 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941954 2.467359 0.000000 41 H 8.181127 8.846351 10.143820 7.368289 5.441943 42 H 10.992157 12.208845 13.901583 11.584590 9.481018 43 H 9.604298 11.088601 13.058004 11.499195 9.193503 44 H 5.524512 6.708721 8.680319 7.995928 5.790357 45 H 4.823535 5.486636 7.197584 6.331422 4.286216 46 H 5.803047 6.808350 8.363348 6.282951 3.964097 47 H 5.430708 6.943150 8.821887 7.489542 5.120584 48 H 6.718807 8.075275 9.859760 7.988788 5.621813 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375707 6.438429 6.187961 4.650317 4.327080 47 H 4.724576 6.817895 6.074930 4.769785 4.903827 48 H 3.318894 5.105518 4.706291 4.427600 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458013009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059607283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3085 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3143 1779. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000090 0.000003330 0.000000923 2 9 0.000002080 0.000003030 0.000001333 3 9 -0.000001045 -0.000000851 -0.000000553 4 8 -0.000000709 -0.000000665 -0.000000404 5 7 0.000003339 -0.000000664 0.000000178 6 7 0.000002848 -0.000002232 0.000000152 7 7 0.000004854 -0.000001739 0.000000454 8 7 -0.000001092 0.000000674 0.000000053 9 7 -0.000002999 -0.000005462 -0.000002289 10 6 0.000003997 -0.000003136 0.000000026 11 6 0.000004004 -0.000000213 0.000001184 12 6 0.000001914 0.000000217 0.000000547 13 6 0.000000433 0.000000622 0.000000147 14 6 -0.000000731 0.000002018 0.000000512 15 6 -0.000002260 0.000002401 0.000000183 16 6 -0.000000442 0.000001981 0.000000370 17 6 -0.000000426 0.000002214 0.000000550 18 6 -0.000000913 0.000000742 -0.000000027 19 6 -0.000002579 -0.000004480 -0.000001897 20 6 -0.000001302 -0.000000576 -0.000000465 21 6 -0.000001018 -0.000000613 -0.000000521 22 6 -0.000001299 -0.000001934 -0.000000878 23 6 -0.000002315 -0.000003050 -0.000001507 24 6 -0.000002485 -0.000003138 -0.000001349 25 6 -0.000002285 -0.000001718 -0.000000972 26 6 0.000000334 0.000000888 0.000000352 27 6 -0.000000422 -0.000000049 -0.000000226 28 6 -0.000000422 0.000000102 0.000000212 29 6 0.000000495 0.000001344 0.000000460 30 6 0.000001380 0.000002283 0.000000881 31 6 0.000001259 0.000002022 0.000001053 32 1 0.000004195 -0.000004130 -0.000000294 33 1 0.000004383 0.000000629 0.000001202 34 1 -0.000000794 -0.000000766 -0.000000349 35 1 0.000000068 0.000003199 0.000000952 36 1 -0.000000301 0.000002668 0.000000692 37 1 -0.000000417 0.000000341 0.000000012 38 1 -0.000001139 -0.000001904 -0.000000842 39 1 -0.000003183 -0.000004038 -0.000001896 40 1 -0.000002413 -0.000001770 -0.000001083 41 1 -0.000001090 -0.000001063 -0.000000604 42 1 0.000000538 0.000001469 0.000000570 43 1 0.000002038 0.000003240 0.000001412 44 1 0.000002556 0.000001523 0.000001008 45 1 0.000001882 0.000000002 0.000000450 46 1 -0.000003025 0.000001307 -0.000000296 47 1 -0.000003007 0.000003339 0.000000312 48 1 -0.000002393 0.000002604 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000051 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -4.09D-11 DEPred=-1.29D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.59450535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38533 0.61467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000024 0.000004 NO Predicted change in Energy=-2.024708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186773 -0.080003 4 8 0 1.179734 8.318069 4.482419 5 7 0 1.080725 11.283614 4.984206 6 7 0 2.361058 11.070230 5.349729 7 7 0 2.169864 13.016209 4.216801 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011321 12.033610 10 6 0 2.970080 12.136232 4.868188 11 6 0 0.988194 12.440466 4.307636 12 6 0 0.046270 10.312484 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315258 4.392887 15 6 0 -1.255330 7.085046 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028296 7.794872 19 6 0 2.817529 4.523242 11.316919 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285350 10.081250 22 6 0 0.691517 5.673569 10.937463 23 6 0 1.888501 5.153234 10.435201 24 6 0 2.174763 5.253223 9.071247 25 6 0 1.270554 5.864709 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539323 0.150877 30 6 0 -0.617435 11.000298 0.958849 31 6 0 -0.707421 10.540680 2.257240 32 1 0 4.028814 12.286902 4.998399 33 1 0 0.053860 12.812393 3.921330 34 1 0 1.008404 7.866709 5.325721 35 1 0 -2.084546 8.968641 4.122043 36 1 0 -2.727064 7.230027 8.978978 37 1 0 -1.115757 6.699144 10.485757 38 1 0 0.474531 5.601364 11.993167 39 1 0 3.099674 4.850698 8.684563 40 1 0 1.485474 5.937160 7.167389 41 1 0 1.940656 8.479205 2.377245 42 1 0 0.521424 10.872239 -0.870347 43 1 0 -1.345851 11.710572 0.596880 44 1 0 -0.908386 10.830185 5.203847 45 1 0 0.195540 9.918136 6.240521 46 1 0 -0.401527 6.452382 3.719468 47 1 0 -2.168097 6.508996 3.625463 48 1 0 -1.191317 7.382892 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414399 5.618626 3.009327 0.000000 6 N 6.192347 4.683676 5.747297 3.118035 1.348478 7 N 7.487635 4.518330 5.757470 4.808682 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519863 9 N 9.329232 12.572978 13.232545 9.015957 10.429890 10 C 7.357275 5.147803 5.797556 4.234681 2.076074 11 C 6.301039 3.302322 5.621484 4.130544 1.343359 12 C 3.965784 2.907140 5.890828 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477732 4.997952 5.947320 18 C 2.538716 6.272166 8.767032 4.106249 5.462212 19 C 8.172785 11.462227 12.324360 7.987082 9.424563 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625910 10.863463 6.114800 7.253305 22 C 6.060854 9.842611 11.677596 6.992806 8.189344 23 C 6.749917 10.109857 11.270392 6.778949 8.243022 24 C 6.283563 9.211688 9.961835 5.607202 7.366577 25 C 4.971301 7.901903 9.003829 4.474275 6.315879 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827428 2.344307 3.601858 4.779091 4.378072 31 C 5.525192 1.356578 4.054270 3.667802 3.344512 32 H 8.274140 6.195308 6.191490 4.912751 3.114164 33 H 6.218852 2.663354 5.854337 4.667050 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015142 36 H 2.443600 7.126576 10.551157 6.055241 6.847556 37 H 4.412084 8.637366 11.384236 6.627991 7.490592 38 H 6.755334 10.698777 12.728227 8.018051 9.043283 39 H 7.106302 9.653179 9.809854 5.776404 7.690982 40 H 4.913044 7.292614 7.985895 3.601565 5.789186 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261581 2.556965 4.498578 5.743262 5.031818 44 H 3.697495 2.321898 6.404437 3.345359 2.051927 45 H 3.620780 3.891052 6.706747 2.572892 2.055824 46 H 4.226026 4.804993 5.412768 2.561887 5.209360 47 H 3.540348 4.577471 6.403787 3.900653 5.932791 48 H 4.648123 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006421 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849827 0.000000 11 C 2.201876 1.317602 5.759331 11.722323 2.081982 12 C 2.438211 3.586493 3.289156 9.915027 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226274 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133929 10.287082 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448904 8.093887 2.300771 7.744609 7.703635 18 C 5.726563 7.611443 1.376269 6.844333 7.031903 19 C 8.870106 11.088807 6.465764 1.159165 9.978327 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201160 9.237243 3.728507 4.819447 8.454419 22 C 7.945696 10.063159 4.866929 3.500990 9.153904 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908110 9.155852 4.228953 3.502546 8.103953 25 C 6.045023 8.246351 2.849687 4.821681 7.312668 26 C 3.639747 4.166816 4.413382 11.320060 4.272197 27 C 4.019920 4.535686 5.173060 11.537773 4.481427 28 C 4.987104 4.958795 6.515457 12.863240 5.143182 29 C 5.577320 5.074914 7.181752 13.920876 5.598568 30 C 5.306236 4.737846 6.659901 13.749198 5.426191 31 C 4.388562 4.271638 5.337406 12.510642 4.784020 32 H 2.094071 2.144407 6.871433 10.871472 1.077299 33 H 3.224688 2.146233 6.090825 12.475549 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720840 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335366 8.951990 3.340207 7.704441 8.568949 37 H 7.587715 9.486856 4.073723 5.620266 8.821172 38 H 8.809242 10.877773 5.824968 3.481229 9.984868 39 H 7.095720 9.354197 4.862769 3.484676 8.225601 40 H 5.515337 7.699824 2.492519 5.633741 6.776346 41 H 3.965578 4.901113 4.926608 10.764103 4.542946 42 H 6.489437 5.761340 8.250320 14.929339 6.365876 43 H 6.061418 5.212367 7.413744 14.637425 6.087078 44 H 3.281489 3.902382 3.765421 10.639966 4.106206 45 H 2.609655 4.194217 2.692456 8.935610 3.808060 46 H 5.622645 7.067051 2.926144 9.532363 6.707715 47 H 6.655163 7.842921 3.442549 10.482096 7.720817 48 H 5.889253 6.796278 4.133891 11.228942 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643591 4.773661 3.904013 4.684172 18 C 6.702765 4.262983 4.240911 3.657029 4.327069 19 C 10.731214 8.840058 8.887354 8.883169 9.191972 20 C 7.543065 5.242808 5.253157 4.913392 5.438836 21 C 8.522851 6.303615 6.508267 6.130714 6.727514 22 C 9.478054 7.376858 7.568553 7.321245 7.830960 23 C 9.563543 7.551226 7.590091 7.509482 7.869114 24 C 8.703815 6.694718 6.549655 6.559681 6.806538 25 C 7.658351 5.494622 5.295494 5.201496 5.506300 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633794 2.525196 3.555856 3.570380 28 C 4.588008 4.769669 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707533 5.891265 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922957 5.584506 5.823651 4.937167 5.689681 37 H 8.692443 6.476412 6.810659 6.305109 7.012925 38 H 10.300706 8.246715 8.533924 8.253622 8.808246 39 H 9.012237 7.143679 6.881394 7.027708 7.141106 40 H 7.121689 4.993669 4.564467 4.567912 4.731886 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453810 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522132 8.910450 8.509878 12.909590 9.522334 30 C 5.827313 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432962 7.716138 32 H 7.052054 8.484770 7.715499 10.082922 8.017577 33 H 5.477830 7.192278 7.023138 11.447385 8.015577 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970220 9.581977 13.932384 10.590944 43 H 6.471761 8.679159 8.599750 13.561367 9.809290 44 H 3.046476 4.663579 4.600960 9.540945 5.745948 45 H 2.627854 3.925927 3.451820 7.858086 4.312726 46 H 2.745332 4.785569 4.143136 8.473793 5.016502 47 H 2.699556 4.527747 4.395855 9.378602 5.559729 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055811 9.006737 7.895920 6.684610 27 C 8.710159 9.624335 9.379915 8.153303 7.059979 28 C 10.087068 11.005990 10.743994 9.499084 8.426175 29 C 10.820699 11.836545 11.702804 10.517659 9.367349 30 C 10.277194 11.386840 11.413550 10.326483 9.094316 31 C 8.920618 10.049480 10.131260 9.093672 7.833729 32 H 8.930966 9.494535 9.221116 8.336560 7.697440 33 H 8.978468 10.029732 10.220525 9.389405 8.261657 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800917 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094463 8.717537 7.434476 6.438743 42 H 11.895453 12.902692 12.743285 11.538724 10.407949 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703893 7.875578 8.210811 7.454201 6.206367 45 H 5.301619 6.350087 6.570064 5.804459 4.638548 46 H 6.367071 7.341713 7.213396 6.059438 4.839728 47 H 6.751952 7.895611 8.041555 7.077709 5.777259 48 H 7.782840 8.869978 8.853390 7.735735 6.466113 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275030 4.701520 4.417222 3.537036 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109772 37 H 8.321530 9.153164 10.512190 11.130703 10.464714 38 H 10.034541 10.649927 12.032405 12.830710 12.332763 39 H 8.115939 8.191267 9.489112 10.602110 10.550883 40 H 5.859797 6.114928 7.462979 8.459459 8.282726 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363592 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760227 9.330534 8.029704 5.263589 5.198598 37 H 9.090249 9.370205 9.046078 5.700986 6.825396 38 H 10.980989 10.308061 10.831918 7.061986 8.935436 39 H 9.390439 8.351541 9.764935 4.975093 8.040533 40 H 7.078894 7.175814 7.736617 2.709704 5.586506 41 H 3.358034 5.072416 4.971994 3.152420 4.414308 42 H 3.376654 6.981779 5.190664 6.903739 5.944638 43 H 2.129093 6.970836 3.771627 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674174 3.711528 2.388715 3.253964 46 H 4.352684 7.436747 6.379488 2.562864 3.053879 47 H 4.501120 8.583173 6.690101 3.850249 2.510662 48 H 3.199862 7.605611 5.764093 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181132 8.846369 10.143838 7.368286 5.441935 42 H 10.992160 12.208857 13.901594 11.584586 9.481012 43 H 9.604300 11.088609 13.058008 11.499181 9.193490 44 H 5.524521 6.708732 8.680317 7.995886 5.790316 45 H 4.823556 5.486660 7.197589 6.331371 4.286162 46 H 5.803042 6.808354 8.363361 6.282990 3.964137 47 H 5.430695 6.943141 8.821890 7.489583 5.120627 48 H 6.718799 8.075275 9.859768 7.988818 5.621842 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903830 48 H 3.318896 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458147800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059742101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 805. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 805. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3540 3341. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000003398 0.000000978 2 9 0.000002097 0.000002996 0.000001333 3 9 -0.000001073 -0.000000844 -0.000000537 4 8 -0.000000594 -0.000000712 -0.000000346 5 7 0.000002990 -0.000000694 0.000000391 6 7 0.000002846 -0.000002318 0.000000060 7 7 0.000004771 -0.000001805 0.000000522 8 7 -0.000001008 0.000000659 -0.000000156 9 7 -0.000002933 -0.000005536 -0.000002255 10 6 0.000004050 -0.000002853 0.000000042 11 6 0.000004140 -0.000000512 0.000000886 12 6 0.000001998 0.000000383 0.000000570 13 6 0.000000286 0.000000694 0.000000198 14 6 -0.000000620 0.000002109 0.000000530 15 6 -0.000002341 0.000002368 0.000000155 16 6 -0.000000697 0.000001997 0.000000367 17 6 -0.000000472 0.000002245 0.000000532 18 6 -0.000001011 0.000000764 0.000000160 19 6 -0.000002889 -0.000004247 -0.000002152 20 6 -0.000001333 -0.000000558 -0.000000491 21 6 -0.000000974 -0.000000623 -0.000000319 22 6 -0.000001237 -0.000001935 -0.000000931 23 6 -0.000002173 -0.000003151 -0.000001356 24 6 -0.000002576 -0.000003138 -0.000001294 25 6 -0.000002076 -0.000001861 -0.000001008 26 6 0.000000325 0.000000921 0.000000315 27 6 -0.000000481 -0.000000076 -0.000000063 28 6 -0.000000358 0.000000138 -0.000000012 29 6 0.000000494 0.000001342 0.000000488 30 6 0.000001310 0.000002275 0.000001046 31 6 0.000001321 0.000001984 0.000000918 32 1 0.000004205 -0.000004151 -0.000000257 33 1 0.000004474 0.000000706 0.000001227 34 1 -0.000000789 -0.000000756 -0.000000395 35 1 0.000000080 0.000003137 0.000000958 36 1 -0.000000289 0.000002624 0.000000712 37 1 -0.000000408 0.000000381 0.000000010 38 1 -0.000001152 -0.000001861 -0.000000875 39 1 -0.000003205 -0.000004058 -0.000001929 40 1 -0.000002427 -0.000001795 -0.000001111 41 1 -0.000001085 -0.000001048 -0.000000570 42 1 0.000000559 0.000001460 0.000000551 43 1 0.000002031 0.000003230 0.000001406 44 1 0.000002620 0.000001495 0.000001039 45 1 0.000001883 -0.000000030 0.000000407 46 1 -0.000003002 0.000001313 -0.000000301 47 1 -0.000002958 0.000003380 0.000000317 48 1 -0.000002358 0.000002563 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005536 RMS 0.000001876 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 0.000000049 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= -3.64D-12 DEPred=-2.02D-11 R= 1.80D-01 Trust test= 1.80D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.27239359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51218 0.48782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 -0.00000 0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 -0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 -0.00000 0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 0.00000 -0.00000 2.21711 A15 1.97230 0.00000 -0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 0.00000 -0.00000 0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A33 1.91746 0.00000 -0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 -0.00000 -0.00000 0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 0.00000 1.98554 A40 2.14915 0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 -0.00000 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2.07443 0.00000 0.00000 -0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 0.00000 2.06317 A76 2.09875 0.00000 -0.00000 0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 -0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 -0.00000 0.00000 3.14218 D1 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 -0.00000 0.00000 1.22531 D6 -0.87093 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 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.152373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099849 6.702091 2 9 0 -1.709372 11.024742 3.033177 3 9 0 2.316052 9.186777 -0.079998 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080717 11.283620 4.984207 6 7 0 2.361049 11.070241 5.349739 7 7 0 2.169856 13.016214 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571151 4.011305 12.033603 10 6 0 2.970071 12.136242 4.868197 11 6 0 0.988188 12.440468 4.307632 12 6 0 0.046264 10.312488 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255322 7.085042 3.484851 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169787 7.374155 8.069790 18 6 0 -0.875847 7.028299 7.794872 19 6 0 2.817526 4.523230 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202976 6.285365 10.081253 22 6 0 0.691526 5.673581 10.937464 23 6 0 1.888500 5.153225 10.435197 24 6 0 2.174752 5.253198 9.071240 25 6 0 1.270545 5.864689 8.222989 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638368 0.689192 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000293 0.958845 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028804 12.286916 4.998414 33 1 0 0.053855 12.812391 3.921319 34 1 0 1.008405 7.866714 5.325724 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230043 8.978983 37 1 0 -1.115737 6.699176 10.485763 38 1 0 0.474548 5.601389 11.993170 39 1 0 3.099655 4.850658 8.684552 40 1 0 1.485457 5.937128 7.167381 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521427 10.872235 -0.870348 43 1 0 -1.345854 11.710563 0.596874 44 1 0 -0.908394 10.830186 5.203842 45 1 0 0.195532 9.918141 6.240521 46 1 0 -0.401518 6.452382 3.719473 47 1 0 -2.168088 6.508990 3.625464 48 1 0 -1.191307 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414401 5.618627 3.009326 0.000000 6 N 6.192333 4.683680 5.747304 3.118036 1.348478 7 N 7.487624 4.518334 5.757469 4.808680 2.185640 8 N 2.551289 5.224852 7.397065 2.801742 4.519866 9 N 9.329232 12.572983 13.232540 9.015956 10.429900 10 C 7.357261 5.147807 5.797561 4.234681 2.076074 11 C 6.301028 3.302324 5.621479 4.130540 1.343359 12 C 3.965773 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947311 18 C 2.538716 6.272166 8.767031 4.106247 5.462210 19 C 8.172784 11.462232 12.324356 7.987082 9.424571 20 C 3.975968 7.545817 9.497679 4.781325 6.237377 21 C 4.689598 8.625908 10.863457 6.114793 7.253295 22 C 6.060855 9.842610 11.677589 6.992800 8.189338 23 C 6.749917 10.109860 11.270388 6.778948 8.243029 24 C 6.283563 9.211696 9.961835 5.607207 7.366596 25 C 4.971300 7.901911 9.003830 4.474281 6.315897 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274126 6.195313 6.191498 4.912752 3.114164 33 H 6.218844 2.663354 5.854327 4.667045 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055237 6.847545 37 H 4.412085 8.637358 11.384227 6.627980 7.490571 38 H 6.755335 10.698773 12.728218 8.018042 9.043271 39 H 7.106301 9.653190 9.809857 5.776415 7.691011 40 H 4.913042 7.292625 7.985900 3.601580 5.789217 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895580 43 H 7.261578 2.556965 4.498578 5.743262 5.031821 44 H 3.697484 2.321897 6.404437 3.345359 2.051927 45 H 3.620766 3.891051 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540360 4.577470 6.403788 3.900653 5.932791 48 H 4.648129 3.726063 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722335 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204471 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093878 2.300771 7.744608 7.703623 18 C 5.726558 7.611441 1.376269 6.844332 7.031899 19 C 8.870113 11.088817 6.465763 1.159165 9.978335 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201145 9.237232 3.728506 4.819447 8.454404 22 C 7.945685 10.063152 4.866929 3.500989 9.153893 23 C 7.816409 10.028669 5.071023 2.586543 8.995766 24 C 6.908130 9.155873 4.228953 3.502546 8.103974 25 C 6.045043 8.246370 2.849688 4.821680 7.312688 26 C 3.639753 4.166815 4.413383 11.320060 4.272201 27 C 4.019926 4.535684 5.173059 11.537771 4.481431 28 C 4.987111 4.958795 6.515457 12.863238 5.143188 29 C 5.577327 5.074916 7.181752 13.920875 5.598574 30 C 5.306242 4.737849 6.659901 13.749199 5.426197 31 C 4.388567 4.271641 5.337407 12.510644 4.784026 32 H 2.094071 2.144407 6.871435 10.871480 1.077299 33 H 3.224688 2.146233 6.090829 12.475562 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335350 8.951979 3.340207 7.704441 8.568934 37 H 7.587687 9.486832 4.073722 5.620266 8.821143 38 H 8.809223 10.877758 5.824967 3.481229 9.984848 39 H 7.095754 9.354231 4.862769 3.484676 8.225636 40 H 5.515372 7.699856 2.492520 5.633741 6.776381 41 H 3.965583 4.901110 4.926607 10.764099 4.542948 42 H 6.489445 5.761341 8.250320 14.929338 6.365883 43 H 6.061424 5.212371 7.413745 14.637428 6.087085 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622648 7.067050 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889256 6.796278 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643583 4.773658 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731224 8.840066 8.887355 8.883167 9.191963 20 C 7.543068 5.242811 5.253157 4.913391 5.438832 21 C 8.522843 6.303609 6.508263 6.130713 6.727513 22 C 9.478050 7.376856 7.568549 7.321244 7.830957 23 C 9.563552 7.551233 7.590092 7.509481 7.869107 24 C 8.703835 6.694733 6.549661 6.559680 6.806527 25 C 7.658369 5.494638 5.295501 5.201496 5.506289 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922948 5.584498 5.823647 4.937168 5.689686 37 H 8.692424 6.476397 6.810650 6.305107 7.012927 38 H 10.300696 8.246708 8.533918 8.253620 8.808245 39 H 9.012266 7.143701 6.881405 7.027708 7.141092 40 H 7.121718 4.993694 4.564481 4.567912 4.731871 41 H 4.508341 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890309 8.746479 29 C 6.522131 8.910448 8.509877 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498133 6.778726 6.559769 11.432964 7.716138 32 H 7.052051 8.484756 7.715493 10.082929 8.017575 33 H 5.477829 7.192274 7.023139 11.447397 8.015582 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720946 2.721537 4.571226 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815103 6.929823 42 H 7.579455 9.970219 9.581976 13.932382 10.590943 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046476 4.663573 4.600961 9.540954 5.745952 45 H 2.627852 3.925917 3.451818 7.858096 4.312730 46 H 2.745331 4.785572 4.143133 8.473781 5.016495 47 H 2.699557 4.527753 4.395855 9.378592 5.559725 48 H 3.427598 5.714356 5.376025 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015668 9.055807 9.006738 7.895925 6.684615 27 C 8.710153 9.624330 9.379913 8.153305 7.059982 28 C 10.087062 11.005984 10.743992 9.499086 8.426178 29 C 10.820694 11.836541 11.702803 10.517663 9.367352 30 C 10.277190 11.386837 11.413551 10.326488 9.094321 31 C 8.920614 10.049478 10.131261 9.093678 7.833735 32 H 8.930947 9.494521 9.221120 8.336582 7.697459 33 H 8.978463 10.029732 10.220535 9.389424 8.261674 34 H 5.155886 6.033396 5.851863 4.713780 3.531426 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236146 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717534 7.434477 6.438746 42 H 11.895448 12.902688 12.743284 11.538727 10.407952 43 H 10.986008 12.145940 12.257745 11.220833 9.958786 44 H 6.703890 7.875578 8.210820 7.454216 6.206382 45 H 5.301611 6.350084 6.570073 5.804479 4.638567 46 H 6.367067 7.341707 7.213385 6.059424 4.839714 47 H 6.751954 7.895609 8.041546 7.077694 5.777245 48 H 7.782838 8.869974 8.853382 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741495 6.295220 6.289758 33 H 3.372152 4.275021 4.701511 4.417214 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321521 9.153155 10.512182 11.130694 10.464706 38 H 10.034535 10.649919 12.032397 12.830703 12.332758 39 H 8.115948 8.191273 9.489118 10.602116 10.550891 40 H 5.859808 6.114937 7.462986 8.459466 8.282735 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330517 8.029698 5.263585 5.198599 37 H 9.090241 9.370172 9.046064 5.700976 6.825395 38 H 10.980984 10.308037 10.831912 7.061979 8.935436 39 H 9.390448 8.351579 9.764962 4.975103 8.040534 40 H 7.078904 7.175851 7.736643 2.709720 5.586507 41 H 3.358034 5.072421 4.971985 3.152420 4.414308 42 H 3.376654 6.981789 5.190655 6.903739 5.944637 43 H 2.129093 6.970845 3.771623 6.532972 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388717 3.253963 46 H 4.352685 7.436749 6.379484 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605614 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181130 8.846359 10.143829 7.368291 5.441943 42 H 10.992158 12.208849 13.901587 11.584591 9.481019 43 H 9.604298 11.088601 13.058003 11.499190 9.193499 44 H 5.524514 6.708719 8.680312 7.995908 5.790338 45 H 4.823544 5.486642 7.197581 6.331398 4.286192 46 H 5.803045 6.808355 8.363357 6.282972 3.964117 47 H 5.430703 6.943149 8.821892 7.489563 5.120605 48 H 6.718803 8.075276 9.859765 7.988804 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458618287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060212575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000000 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2605 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000144 0.000003414 0.000000988 2 9 0.000002037 0.000003034 0.000001380 3 9 -0.000001140 -0.000000820 -0.000000488 4 8 -0.000000591 -0.000000711 -0.000000363 5 7 0.000003162 -0.000000771 0.000000430 6 7 0.000002949 -0.000002272 0.000000006 7 7 0.000004830 -0.000001789 0.000000549 8 7 -0.000001056 0.000000646 0.000000054 9 7 -0.000002996 -0.000005478 -0.000002311 10 6 0.000003939 -0.000002998 0.000000074 11 6 0.000004080 -0.000000341 0.000000857 12 6 0.000001944 0.000000348 0.000000577 13 6 0.000000331 0.000000616 0.000000273 14 6 -0.000000617 0.000002091 0.000000475 15 6 -0.000002313 0.000002366 0.000000166 16 6 -0.000000505 0.000001915 0.000000494 17 6 -0.000000397 0.000002191 0.000000547 18 6 -0.000000905 0.000000802 -0.000000082 19 6 -0.000002578 -0.000004471 -0.000001855 20 6 -0.000001356 -0.000000550 -0.000000493 21 6 -0.000001032 -0.000000597 -0.000000451 22 6 -0.000001444 -0.000001861 -0.000000866 23 6 -0.000002210 -0.000003108 -0.000001449 24 6 -0.000002542 -0.000003084 -0.000001507 25 6 -0.000002185 -0.000001784 -0.000001023 26 6 0.000000407 0.000000837 0.000000375 27 6 -0.000000369 -0.000000109 -0.000000217 28 6 -0.000000376 0.000000138 0.000000015 29 6 0.000000550 0.000001291 0.000000508 30 6 0.000001375 0.000002301 0.000000887 31 6 0.000001201 0.000002095 0.000000916 32 1 0.000004192 -0.000004153 -0.000000280 33 1 0.000004400 0.000000723 0.000001218 34 1 -0.000000815 -0.000000747 -0.000000387 35 1 0.000000039 0.000003190 0.000000937 36 1 -0.000000306 0.000002631 0.000000698 37 1 -0.000000403 0.000000334 0.000000013 38 1 -0.000001157 -0.000001901 -0.000000815 39 1 -0.000003151 -0.000004050 -0.000001916 40 1 -0.000002411 -0.000001781 -0.000001061 41 1 -0.000001115 -0.000001041 -0.000000568 42 1 0.000000547 0.000001462 0.000000577 43 1 0.000002026 0.000003241 0.000001422 44 1 0.000002569 0.000001519 0.000001025 45 1 0.000001887 -0.000000040 0.000000424 46 1 -0.000003005 0.000001321 -0.000000294 47 1 -0.000002979 0.000003371 0.000000322 48 1 -0.000002365 0.000002581 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001875 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 0.000000025 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= -3.23D-11 DEPred=-1.15D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.04300985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.865976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099817 6.702079 2 9 0 -1.709361 11.024755 3.033192 3 9 0 2.316033 9.186773 -0.080010 4 8 0 1.179730 8.318057 4.482411 5 7 0 1.080736 11.283604 4.984204 6 7 0 2.361072 11.070211 5.349710 7 7 0 2.169873 13.016202 4.216803 8 7 0 -0.477956 7.325379 6.511306 9 7 0 3.571160 4.011349 12.033624 10 6 0 2.970093 12.136215 4.868172 11 6 0 0.988202 12.440464 4.307648 12 6 0 0.046279 10.312476 5.238152 13 6 0 0.063993 9.133617 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255342 7.085050 3.484844 16 6 0 -1.424483 7.891934 5.821392 17 6 0 -2.169800 7.374126 8.069779 18 6 0 -0.875852 7.028290 7.794869 19 6 0 2.817532 4.523264 11.316930 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203001 6.285332 10.081247 22 6 0 0.691505 5.673559 10.937463 23 6 0 1.888503 5.153248 10.435208 24 6 0 2.174777 5.253254 9.071258 25 6 0 1.270566 5.864734 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990393 28 6 0 1.312073 9.638368 0.689187 29 6 0 0.412575 10.539331 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707419 10.540686 2.257246 32 1 0 4.028829 12.286879 4.998372 33 1 0 0.053864 12.812398 3.921357 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084546 8.968647 4.122047 36 1 0 -2.727074 7.230003 8.978968 37 1 0 -1.115781 6.699107 10.485749 38 1 0 0.474510 5.601340 11.993164 39 1 0 3.099698 4.850749 8.684580 40 1 0 1.485496 5.937198 7.167400 41 1 0 1.940649 8.479196 2.377235 42 1 0 0.521420 10.872250 -0.870344 43 1 0 -1.345847 11.710587 0.596891 44 1 0 -0.908375 10.830180 5.203854 45 1 0 0.195553 9.918125 6.240521 46 1 0 -0.401541 6.452382 3.719456 47 1 0 -2.168112 6.509004 3.625459 48 1 0 -1.191333 7.382901 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380032 3.414394 5.618624 3.009330 0.000000 6 N 6.192368 4.683668 5.747281 3.118033 1.348478 7 N 7.487652 4.518324 5.757473 4.808690 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519857 9 N 9.329232 12.572969 13.232555 9.015958 10.429872 10 C 7.357295 5.147794 5.797543 4.234683 2.076074 11 C 6.301053 3.302319 5.621494 4.130553 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441416 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823411 15 C 3.753633 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947333 18 C 2.538716 6.272164 8.767036 4.106252 5.462214 19 C 8.172785 11.462219 12.324369 7.987084 9.424547 20 C 3.975968 7.545811 9.497686 4.781328 6.237371 21 C 4.689597 8.625910 10.863473 6.114809 7.253313 22 C 6.060854 9.842609 11.677606 6.992813 8.189347 23 C 6.749918 10.109849 11.270400 6.778951 8.243009 24 C 6.283564 9.211677 9.961839 5.607197 7.366550 25 C 4.971302 7.901893 9.003831 4.474268 6.315854 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614410 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827432 2.344307 3.601858 4.779091 4.378067 31 C 5.525197 1.356578 4.054270 3.667802 3.344507 32 H 8.274162 6.195297 6.191469 4.912752 3.114164 33 H 6.218861 2.663356 5.854357 4.667061 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434690 35 H 2.842293 2.356682 6.088511 3.347929 4.015140 36 H 2.443599 7.126579 10.551160 6.055246 6.847571 37 H 4.412083 8.637371 11.384249 6.628005 7.490614 38 H 6.755333 10.698777 12.728239 8.018061 9.043293 39 H 7.106303 9.653164 9.809856 5.776393 7.690943 40 H 4.913046 7.292600 7.985892 3.601548 5.789147 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895573 43 H 7.261585 2.556965 4.498578 5.743262 5.031812 44 H 3.697510 2.321898 6.404438 3.345359 2.051926 45 H 3.620802 3.891052 6.706745 2.572892 2.055824 46 H 4.226017 4.804992 5.412768 2.561887 5.209361 47 H 3.540331 4.577472 6.403789 3.900652 5.932791 48 H 4.648112 3.726062 4.680297 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840781 6.682904 0.000000 9 N 9.796252 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849813 0.000000 11 C 2.201876 1.317602 5.759325 11.722302 2.081982 12 C 2.438211 3.586494 3.289148 9.915011 3.465775 13 C 3.204464 4.416960 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464153 10.010026 5.716710 15 C 5.695410 6.888137 3.133938 10.287099 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448924 8.093899 2.300771 7.744608 7.703653 18 C 5.726571 7.611445 1.376269 6.844333 7.031910 19 C 8.870095 11.088790 6.465765 1.159165 9.978315 20 C 6.204462 8.280977 2.455568 5.378261 7.499944 21 C 7.201179 9.237253 3.728508 4.819447 8.454437 22 C 7.945709 10.063163 4.866930 3.500989 9.153916 23 C 7.816397 10.028648 5.071024 2.586543 8.995752 24 C 6.908083 9.155824 4.228953 3.502546 8.103925 25 C 6.044999 8.246326 2.849687 4.821681 7.312644 26 C 3.639737 4.166817 4.413382 11.320059 4.272189 27 C 4.019908 4.535689 5.173061 11.537778 4.481418 28 C 4.987089 4.958796 6.515459 12.863246 5.143169 29 C 5.577304 5.074912 7.181752 13.920878 5.598553 30 C 5.306222 4.737841 6.659900 13.749195 5.426176 31 C 4.388550 4.271634 5.337404 12.510638 4.784009 32 H 2.094071 2.144406 6.871432 10.871460 1.077299 33 H 3.224688 2.146234 6.090816 12.475525 3.139757 34 H 3.477466 5.394077 1.976846 8.150307 4.720840 35 H 5.068259 5.872969 3.315120 10.915808 6.011619 36 H 7.335389 8.952005 3.340207 7.704441 8.568971 37 H 7.587751 9.486881 4.073725 5.620265 8.821207 38 H 8.809265 10.877786 5.824969 3.481228 9.984890 39 H 7.095677 9.354155 4.862768 3.484677 8.225556 40 H 5.515292 7.699785 2.492518 5.633741 6.776303 41 H 3.965567 4.901120 4.926610 10.764111 4.542940 42 H 6.489421 5.761336 8.250321 14.929343 6.365860 43 H 6.061404 5.212359 7.413743 14.637421 6.087063 44 H 3.281490 3.902381 3.765411 10.639946 4.106206 45 H 2.609659 4.194217 2.692447 8.935590 3.808062 46 H 5.622643 7.067055 2.926156 9.532386 6.707714 47 H 6.655161 7.842922 3.442558 10.482116 7.720815 48 H 5.889248 6.796280 4.133899 11.228961 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643600 4.773666 3.904012 4.684168 18 C 6.702763 4.262982 4.240912 3.657029 4.327073 19 C 10.731194 8.840043 8.887351 8.883172 9.191987 20 C 7.543057 5.242801 5.253156 4.913393 5.438845 21 C 8.522855 6.303618 6.508272 6.130716 6.727519 22 C 9.478052 7.376857 7.568556 7.321248 7.830968 23 C 9.563527 7.551213 7.590088 7.509485 7.869129 24 C 8.703788 6.694694 6.549647 6.559683 6.806557 25 C 7.658326 5.494600 5.295485 5.201498 5.506318 26 C 3.282508 2.527398 1.516877 2.515965 3.004962 27 C 4.006177 3.633793 2.525196 3.555856 3.570381 28 C 4.588017 4.769668 3.793192 4.696824 4.574577 29 C 4.606993 5.105485 4.333715 5.071826 5.082256 30 C 3.983281 4.384747 3.832076 4.405578 4.702849 31 C 3.269318 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825529 3.692177 4.707535 5.891272 34 H 4.685742 2.629671 1.919821 2.489252 3.020650 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922966 5.584517 5.823656 4.937166 5.689676 37 H 8.692460 6.476427 6.810670 6.305111 7.012925 38 H 10.300711 8.246719 8.533930 8.253624 8.808252 39 H 9.012198 7.143647 6.881381 7.027710 7.141129 40 H 7.121653 4.993635 4.564451 4.567914 4.731910 41 H 4.508358 3.890295 2.720843 3.782160 3.658524 42 H 5.430358 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157118 2.843998 4.210127 46 H 6.175313 4.172207 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829671 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890317 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432958 7.716136 32 H 7.052058 8.484791 7.715508 10.082913 8.017582 33 H 5.477829 7.192280 7.023132 11.447362 8.015565 34 H 2.482996 4.227705 3.217153 7.095504 3.813920 35 H 2.117255 4.258445 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143747 41 H 4.850897 7.107884 6.276031 9.815115 6.929831 42 H 7.579456 9.970222 9.581979 13.932387 10.590947 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046475 4.663585 4.600955 9.540926 5.745937 45 H 2.627858 3.925941 3.451820 7.858068 4.312718 46 H 2.745333 4.785568 4.143143 8.473815 5.016516 47 H 2.699556 4.527738 4.395858 9.378621 5.559739 48 H 3.427597 5.714349 5.376031 10.151423 6.476088 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006737 7.895915 6.684604 27 C 8.710167 9.624343 9.379919 8.153302 7.059977 28 C 10.087076 11.005998 10.743999 9.499084 8.426175 29 C 10.820705 11.836551 11.702806 10.517658 9.367347 30 C 10.277197 11.386842 11.413548 10.326478 9.094311 31 C 8.920620 10.049482 10.131257 9.093665 7.833722 32 H 8.930990 9.494553 9.221111 8.336534 7.697416 33 H 8.978464 10.029723 10.220505 9.389377 8.261631 34 H 5.155901 6.033408 5.851865 4.713769 3.531413 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717544 7.434478 6.438744 42 H 11.895459 12.902698 12.743288 11.538724 10.407948 43 H 10.986013 12.145943 12.257740 11.220821 9.958774 44 H 6.703891 7.875572 8.210795 7.454176 6.206343 45 H 5.301623 6.350085 6.570048 5.804431 4.638520 46 H 6.367080 7.341726 7.213416 6.059464 4.839752 47 H 6.751954 7.895617 8.041571 7.077733 5.777282 48 H 7.782846 8.869987 8.853405 7.735755 6.466130 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156683 5.741468 6.295189 6.289731 33 H 3.372172 4.275048 4.701540 4.417240 3.537050 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321539 9.153176 10.512201 11.130712 10.464721 38 H 10.034548 10.649937 12.032415 12.830717 12.332768 39 H 8.115929 8.191263 9.489110 10.602105 10.550874 40 H 5.859786 6.114921 7.462974 8.459453 8.282717 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914067 5.448595 48 H 2.664277 3.040383 3.797227 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917104 4.151684 0.000000 34 H 4.416984 5.363591 5.229081 0.000000 35 H 2.800940 7.010846 4.403123 3.497061 0.000000 36 H 7.760230 9.330561 8.029706 5.263595 5.198597 37 H 9.090256 9.370247 9.046085 5.700999 6.825396 38 H 10.980993 10.308091 10.831915 7.061995 8.935436 39 H 9.390428 8.351494 9.764898 4.975082 8.040533 40 H 7.078883 7.175770 7.736584 2.709686 5.586506 41 H 3.358035 5.072406 4.972012 3.152422 4.414309 42 H 3.376654 6.981756 5.190681 6.903740 5.944638 43 H 2.129093 6.970817 3.771638 6.532973 4.526658 44 H 2.967607 5.151717 2.549489 3.531445 2.453363 45 H 4.131516 4.674178 3.711524 2.388711 3.253966 46 H 4.352683 7.436745 6.379495 2.562871 3.053879 47 H 4.501121 8.583170 6.690105 3.850254 2.510663 48 H 3.199862 7.605605 5.764102 3.660768 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846383 10.143851 7.368285 5.441929 42 H 10.992161 12.208866 13.901602 11.584582 9.481007 43 H 9.604302 11.088615 13.058010 11.499171 9.193481 44 H 5.524529 6.708741 8.680315 7.995855 5.790285 45 H 4.823571 5.486679 7.197594 6.331333 4.286121 46 H 5.803039 6.808358 8.363371 6.283021 3.964169 47 H 5.430684 6.943134 8.821892 7.489614 5.120659 48 H 6.718793 8.075275 9.859774 7.988843 5.621865 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375706 6.438428 6.187960 4.650316 4.327085 47 H 4.724578 6.817899 6.074933 4.769783 4.903832 48 H 3.318899 5.105521 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458087171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059681499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000009 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1100 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000003441 0.000001024 2 9 0.000002156 0.000002952 0.000001312 3 9 -0.000001077 -0.000000850 -0.000000549 4 8 -0.000000489 -0.000000748 -0.000000287 5 7 0.000002670 -0.000000657 0.000000601 6 7 0.000002830 -0.000002454 -0.000000106 7 7 0.000004643 -0.000001843 0.000000626 8 7 -0.000000931 0.000000702 -0.000000359 9 7 -0.000003005 -0.000005493 -0.000002345 10 6 0.000004117 -0.000002585 0.000000044 11 6 0.000004288 -0.000000812 0.000000625 12 6 0.000002089 0.000000540 0.000000584 13 6 0.000000135 0.000000740 0.000000203 14 6 -0.000000527 0.000002220 0.000000558 15 6 -0.000002427 0.000002356 0.000000141 16 6 -0.000000960 0.000002004 0.000000304 17 6 -0.000000541 0.000002252 0.000000519 18 6 -0.000001077 0.000000749 0.000000398 19 6 -0.000002535 -0.000004481 -0.000001787 20 6 -0.000001376 -0.000000553 -0.000000466 21 6 -0.000000988 -0.000000597 -0.000000287 22 6 -0.000001579 -0.000001773 -0.000000875 23 6 -0.000002227 -0.000003114 -0.000001414 24 6 -0.000002590 -0.000003076 -0.000001651 25 6 -0.000002006 -0.000001907 -0.000001066 26 6 0.000000321 0.000000970 0.000000242 27 6 -0.000000577 -0.000000101 0.000000134 28 6 -0.000000269 0.000000129 -0.000000181 29 6 0.000000476 0.000001371 0.000000487 30 6 0.000001214 0.000002282 0.000001249 31 6 0.000001365 0.000001936 0.000000827 32 1 0.000004230 -0.000004171 -0.000000230 33 1 0.000004576 0.000000778 0.000001280 34 1 -0.000000780 -0.000000751 -0.000000439 35 1 0.000000103 0.000003069 0.000000967 36 1 -0.000000270 0.000002578 0.000000720 37 1 -0.000000371 0.000000379 0.000000013 38 1 -0.000001142 -0.000001869 -0.000000805 39 1 -0.000003126 -0.000004103 -0.000001937 40 1 -0.000002413 -0.000001811 -0.000001119 41 1 -0.000001087 -0.000001038 -0.000000545 42 1 0.000000586 0.000001459 0.000000510 43 1 0.000002033 0.000003226 0.000001403 44 1 0.000002668 0.000001469 0.000001065 45 1 0.000001884 -0.000000067 0.000000384 46 1 -0.000002972 0.000001309 -0.000000306 47 1 -0.000002907 0.000003419 0.000000320 48 1 -0.000002325 0.000002524 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005493 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000076 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= 9.69D-11 DEPred=-7.87D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.11706951D-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: 0.23096 0.76904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 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-0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 0.00000 -3.13635 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 0.000024 0.000004 NO Predicted change in Energy=-3.559244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099842 6.702088 2 9 0 -1.709369 11.024745 3.033180 3 9 0 2.316047 9.186776 -0.080001 4 8 0 1.179734 8.318071 4.482420 5 7 0 1.080721 11.283616 4.984206 6 7 0 2.361054 11.070234 5.349732 7 7 0 2.169860 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571153 4.011314 12.033608 10 6 0 2.970076 12.136236 4.868191 11 6 0 0.988191 12.440467 4.307636 12 6 0 0.046267 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255326 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821394 17 6 0 -2.169790 7.374149 8.069787 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817527 4.523237 11.316917 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202982 6.285358 10.081251 22 6 0 0.691521 5.673576 10.937464 23 6 0 1.888500 5.153230 10.435199 24 6 0 2.174758 5.253211 9.071244 25 6 0 1.270549 5.864699 8.222992 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412580 10.539322 0.150877 30 6 0 -0.617435 11.000296 0.958848 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028809 12.286908 4.998404 33 1 0 0.053857 12.812392 3.921327 34 1 0 1.008405 7.866711 5.325722 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230034 8.978980 37 1 0 -1.115747 6.699160 10.485760 38 1 0 0.474539 5.601377 11.993169 39 1 0 3.099664 4.850679 8.684559 40 1 0 1.485466 5.937144 7.167385 41 1 0 1.940659 8.479207 2.377247 42 1 0 0.521426 10.872238 -0.870347 43 1 0 -1.345852 11.710568 0.596878 44 1 0 -0.908389 10.830185 5.203845 45 1 0 0.195537 9.918137 6.240521 46 1 0 -0.401523 6.452382 3.719469 47 1 0 -2.168093 6.508993 3.625463 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841155 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380009 3.414399 5.618626 3.009327 0.000000 6 N 6.192341 4.683677 5.747298 3.118036 1.348478 7 N 7.487630 4.518331 5.757470 4.808682 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572980 13.232544 9.015957 10.429894 10 C 7.357269 5.147804 5.797557 4.234681 2.076074 11 C 6.301034 3.302323 5.621482 4.130543 1.343359 12 C 3.965779 2.907140 5.890827 2.415276 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237487 9.477732 4.997950 5.947316 18 C 2.538716 6.272165 8.767032 4.106248 5.462211 19 C 8.172784 11.462229 12.324359 7.987082 9.424566 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253299 22 C 6.060854 9.842610 11.677593 6.992803 8.189341 23 C 6.749917 10.109858 11.270391 6.778949 8.243025 24 C 6.283563 9.211691 9.961836 5.607205 7.366585 25 C 4.971300 7.901907 9.003830 4.474278 6.315887 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827427 2.344307 3.601858 4.779091 4.378072 31 C 5.525190 1.356578 4.054270 3.667802 3.344512 32 H 8.274134 6.195309 6.191492 4.912752 3.114164 33 H 6.218847 2.663354 5.854334 4.667049 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551157 6.055239 6.847551 37 H 4.412084 8.637361 11.384232 6.627986 7.490581 38 H 6.755335 10.698774 12.728223 8.018047 9.043277 39 H 7.106302 9.653184 9.809857 5.776410 7.690996 40 H 4.913043 7.292619 7.985898 3.601572 5.789201 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261580 2.556965 4.498578 5.743262 5.031818 44 H 3.697490 2.321897 6.404437 3.345359 2.051927 45 H 3.620774 3.891052 6.706747 2.572892 2.055823 46 H 4.226029 4.804993 5.412769 2.561887 5.209360 47 H 3.540353 4.577471 6.403788 3.900653 5.932791 48 H 4.648125 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796269 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759332 11.722328 2.081982 12 C 2.438211 3.586493 3.289158 9.915030 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133927 10.287079 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448899 8.093882 2.300771 7.744608 7.703630 18 C 5.726561 7.611442 1.376269 6.844333 7.031901 19 C 8.870109 11.088811 6.465764 1.159165 9.978331 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201153 9.237237 3.728507 4.819447 8.454412 22 C 7.945691 10.063155 4.866929 3.500989 9.153899 23 C 7.816407 10.028664 5.071023 2.586543 8.995763 24 C 6.908120 9.155862 4.228953 3.502546 8.103963 25 C 6.045033 8.246360 2.849688 4.821681 7.312678 26 C 3.639749 4.166816 4.413383 11.320060 4.272198 27 C 4.019922 4.535685 5.173060 11.537773 4.481428 28 C 4.987106 4.958795 6.515457 12.863240 5.143183 29 C 5.577322 5.074915 7.181752 13.920876 5.598569 30 C 5.306237 4.737847 6.659901 13.749198 5.426192 31 C 4.388563 4.271639 5.337406 12.510643 4.784022 32 H 2.094071 2.144407 6.871434 10.871476 1.077299 33 H 3.224688 2.146233 6.090826 12.475554 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335359 8.951985 3.340207 7.704441 8.568943 37 H 7.587702 9.486843 4.073722 5.620266 8.821158 38 H 8.809233 10.877765 5.824968 3.481229 9.984858 39 H 7.095737 9.354214 4.862769 3.484676 8.225618 40 H 5.515354 7.699840 2.492519 5.633741 6.776363 41 H 3.965579 4.901112 4.926608 10.764102 4.542946 42 H 6.489439 5.761340 8.250320 14.929339 6.365878 43 H 6.061419 5.212368 7.413745 14.637426 6.087080 44 H 3.281489 3.902382 3.765423 10.639970 4.106206 45 H 2.609655 4.194217 2.692458 8.935614 3.808060 46 H 5.622646 7.067051 2.926142 9.532359 6.707715 47 H 6.655164 7.842921 3.442547 10.482092 7.720817 48 H 5.889254 6.796278 4.133890 11.228939 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891768 2.504519 1.499468 2.477727 17 C 7.056501 4.643587 4.773660 3.904013 4.684174 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731218 8.840061 8.887354 8.883168 9.191968 20 C 7.543065 5.242809 5.253157 4.913391 5.438834 21 C 8.522846 6.303611 6.508265 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321244 7.830959 23 C 9.563546 7.551229 7.590091 7.509481 7.869112 24 C 8.703825 6.694725 6.549658 6.559681 6.806533 25 C 7.658360 5.494629 5.295497 5.201496 5.506296 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633794 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567848 33 H 1.077284 2.825529 3.692168 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489251 3.020644 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922952 5.584502 5.823649 4.937167 5.689683 37 H 8.692433 6.476404 6.810654 6.305108 7.012927 38 H 10.300700 8.246711 8.533921 8.253621 8.808246 39 H 9.012251 7.143689 6.881399 7.027708 7.141100 40 H 7.121703 4.993681 4.564474 4.567913 4.731880 41 H 4.508345 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432962 7.716138 32 H 7.052053 8.484765 7.715497 10.082926 8.017577 33 H 5.477829 7.192275 7.023137 11.447389 8.015578 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929824 42 H 7.579455 9.970219 9.581977 13.932383 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809291 44 H 3.046476 4.663576 4.600960 9.540948 5.745949 45 H 2.627853 3.925922 3.451819 7.858090 4.312727 46 H 2.745332 4.785571 4.143135 8.473789 5.016500 47 H 2.699557 4.527750 4.395855 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151403 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710156 9.624333 9.379915 8.153305 7.059981 28 C 10.087066 11.005987 10.743993 9.499085 8.426177 29 C 10.820697 11.836543 11.702804 10.517661 9.367351 30 C 10.277191 11.386838 11.413550 10.326486 9.094319 31 C 8.920615 10.049479 10.131260 9.093675 7.833732 32 H 8.930957 9.494529 9.221118 8.336572 7.697450 33 H 8.978464 10.029730 10.220529 9.389414 8.261665 34 H 5.155889 6.033399 5.851863 4.713778 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292156 9.094461 8.717536 7.434477 6.438745 42 H 11.895451 12.902690 12.743285 11.538726 10.407951 43 H 10.986009 12.145941 12.257744 11.220831 9.958783 44 H 6.703890 7.875577 8.210814 7.454207 6.206373 45 H 5.301614 6.350084 6.570068 5.804468 4.638556 46 H 6.367070 7.341711 7.213392 6.059433 4.839723 47 H 6.751954 7.895611 8.041552 7.077703 5.777253 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741489 6.295212 6.289752 33 H 3.372156 4.275027 4.701518 4.417220 3.537034 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109770 37 H 8.321525 9.153160 10.512186 11.130698 10.464709 38 H 10.034538 10.649923 12.032401 12.830706 12.332760 39 H 8.115943 8.191271 9.489116 10.602114 10.550888 40 H 5.859803 6.114933 7.462983 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486410 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760226 9.330527 8.029700 5.263588 5.198598 37 H 9.090245 9.370190 9.046069 5.700981 6.825395 38 H 10.980986 10.308050 10.831913 7.061983 8.935436 39 H 9.390444 8.351560 9.764947 4.975098 8.040534 40 H 7.078899 7.175832 7.736629 2.709712 5.586507 41 H 3.358034 5.072418 4.971992 3.152420 4.414308 42 H 3.376654 6.981781 5.190661 6.903739 5.944638 43 H 2.129093 6.970838 3.771626 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352684 7.436748 6.379487 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850249 2.510662 48 H 3.199863 7.605612 5.764092 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143834 7.368290 5.441940 42 H 10.992159 12.208853 13.901590 11.584589 9.481016 43 H 9.604299 11.088604 13.058005 11.499186 9.193495 44 H 5.524517 6.708725 8.680313 7.995896 5.790326 45 H 4.823550 5.486651 7.197584 6.331383 4.286175 46 H 5.803044 6.808355 8.363360 6.282983 3.964129 47 H 5.430699 6.943146 8.821892 7.489575 5.120617 48 H 6.718801 8.075276 9.859767 7.988813 5.621836 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458409494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060003790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000007 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2999 2895. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000090 0.000003420 0.000000999 2 9 0.000002051 0.000003021 0.000001375 3 9 -0.000001148 -0.000000820 -0.000000486 4 8 -0.000000569 -0.000000717 -0.000000345 5 7 0.000003109 -0.000000774 0.000000511 6 7 0.000002914 -0.000002293 -0.000000060 7 7 0.000004811 -0.000001764 0.000000566 8 7 -0.000001035 0.000000677 -0.000000022 9 7 -0.000003011 -0.000005465 -0.000002328 10 6 0.000003953 -0.000002960 0.000000079 11 6 0.000004115 -0.000000429 0.000000804 12 6 0.000001991 0.000000396 0.000000575 13 6 0.000000292 0.000000608 0.000000274 14 6 -0.000000608 0.000002123 0.000000482 15 6 -0.000002340 0.000002369 0.000000166 16 6 -0.000000573 0.000001919 0.000000459 17 6 -0.000000447 0.000002202 0.000000553 18 6 -0.000000921 0.000000793 -0.000000024 19 6 -0.000002524 -0.000004508 -0.000001802 20 6 -0.000001362 -0.000000561 -0.000000467 21 6 -0.000001027 -0.000000599 -0.000000433 22 6 -0.000001493 -0.000001845 -0.000000860 23 6 -0.000002233 -0.000003094 -0.000001473 24 6 -0.000002544 -0.000003073 -0.000001551 25 6 -0.000002155 -0.000001800 -0.000001028 26 6 0.000000414 0.000000840 0.000000361 27 6 -0.000000396 -0.000000114 -0.000000171 28 6 -0.000000337 0.000000125 -0.000000029 29 6 0.000000541 0.000001301 0.000000511 30 6 0.000001346 0.000002308 0.000000933 31 6 0.000001202 0.000002086 0.000000896 32 1 0.000004202 -0.000004153 -0.000000273 33 1 0.000004420 0.000000744 0.000001228 34 1 -0.000000813 -0.000000741 -0.000000407 35 1 0.000000050 0.000003169 0.000000938 36 1 -0.000000298 0.000002615 0.000000702 37 1 -0.000000395 0.000000336 0.000000013 38 1 -0.000001152 -0.000001906 -0.000000803 39 1 -0.000003137 -0.000004055 -0.000001912 40 1 -0.000002408 -0.000001780 -0.000001069 41 1 -0.000001116 -0.000001041 -0.000000560 42 1 0.000000555 0.000001462 0.000000564 43 1 0.000002028 0.000003239 0.000001424 44 1 0.000002566 0.000001516 0.000001032 45 1 0.000001882 -0.000000050 0.000000419 46 1 -0.000002992 0.000001315 -0.000000295 47 1 -0.000002963 0.000003386 0.000000323 48 1 -0.000002355 0.000002572 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000021 Search for a local minimum. Step number 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= -6.32D-11 DEPred=-3.56D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.65439941D-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: 0.78397 0.21603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 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A73 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 0.00000 2.13955 A75 2.06317 0.00000 -0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 -0.00000 -0.00000 0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 -0.00000 0.00000 -0.00000 1.22531 D6 -0.87093 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.238073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702086 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186775 -0.080003 4 8 0 1.179733 8.318068 4.482418 5 7 0 1.080724 11.283613 4.984206 6 7 0 2.361058 11.070229 5.349727 7 7 0 2.169863 13.016209 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571155 4.011323 12.033611 10 6 0 2.970080 12.136231 4.868187 11 6 0 0.988193 12.440466 4.307638 12 6 0 0.046270 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255330 7.085045 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817529 4.523244 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202986 6.285352 10.081250 22 6 0 0.691518 5.673572 10.937463 23 6 0 1.888501 5.153235 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222994 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990398 28 6 0 1.312080 9.638368 0.689190 29 6 0 0.412579 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286901 4.998397 33 1 0 0.053859 12.812394 3.921334 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084546 8.968641 4.122042 36 1 0 -2.727064 7.230027 8.978977 37 1 0 -1.115755 6.699148 10.485757 38 1 0 0.474533 5.601369 11.993168 39 1 0 3.099672 4.850695 8.684563 40 1 0 1.485473 5.937157 7.167388 41 1 0 1.940656 8.479205 2.377244 42 1 0 0.521425 10.872241 -0.870346 43 1 0 -1.345851 11.710573 0.596881 44 1 0 -0.908386 10.830183 5.203847 45 1 0 0.195541 9.918134 6.240521 46 1 0 -0.401527 6.452382 3.719466 47 1 0 -2.168098 6.508995 3.625462 48 1 0 -1.191317 7.382892 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618626 3.009328 0.000000 6 N 6.192347 4.683675 5.747294 3.118035 1.348478 7 N 7.487634 4.518330 5.757471 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232546 9.015957 10.429889 10 C 7.357274 5.147802 5.797554 4.234682 2.076074 11 C 6.301038 3.302322 5.621485 4.130545 1.343359 12 C 3.965784 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106249 5.462211 19 C 8.172785 11.462226 12.324361 7.987082 9.424561 20 C 3.975968 7.545814 9.497681 4.781326 6.237375 21 C 4.689598 8.625909 10.863463 6.114799 7.253302 22 C 6.060854 9.842610 11.677596 6.992805 8.189342 23 C 6.749917 10.109856 11.270393 6.778949 8.243021 24 C 6.283563 9.211688 9.961836 5.607203 7.366577 25 C 4.971301 7.901903 9.003830 4.474275 6.315879 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274140 6.195306 6.191487 4.912752 3.114164 33 H 6.218850 2.663354 5.854340 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847555 37 H 4.412084 8.637364 11.384236 6.627990 7.490588 38 H 6.755334 10.698774 12.728226 8.018050 9.043280 39 H 7.106302 9.653179 9.809856 5.776406 7.690984 40 H 4.913044 7.292615 7.985896 3.601566 5.789189 41 H 6.503331 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620780 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540349 4.577471 6.403788 3.900652 5.932791 48 H 4.648123 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849827 0.000000 11 C 2.201876 1.317602 5.759331 11.722321 2.081982 12 C 2.438211 3.586493 3.289155 9.915025 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226274 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133929 10.287084 6.729205 16 C 4.965312 6.461594 1.301107 8.866071 6.183430 17 C 6.448904 8.093886 2.300771 7.744609 7.703635 18 C 5.726563 7.611442 1.376269 6.844333 7.031903 19 C 8.870106 11.088806 6.465764 1.159165 9.978327 20 C 6.204461 8.280981 2.455568 5.378261 7.499943 21 C 7.201158 9.237240 3.728507 4.819447 8.454417 22 C 7.945695 10.063156 4.866929 3.500990 9.153902 23 C 7.816404 10.028660 5.071023 2.586543 8.995760 24 C 6.908111 9.155853 4.228953 3.502546 8.103954 25 C 6.045025 8.246352 2.849688 4.821681 7.312670 26 C 3.639746 4.166816 4.413382 11.320060 4.272196 27 C 4.019919 4.535687 5.173060 11.537773 4.481426 28 C 4.987102 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598566 30 C 5.306234 4.737845 6.659900 13.749197 5.426189 31 C 4.388560 4.271638 5.337405 12.510641 4.784019 32 H 2.094071 2.144406 6.871434 10.871472 1.077299 33 H 3.224688 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335366 8.951989 3.340207 7.704441 8.568949 37 H 7.587713 9.486852 4.073723 5.620266 8.821169 38 H 8.809240 10.877769 5.824968 3.481229 9.984865 39 H 7.095723 9.354200 4.862769 3.484676 8.225604 40 H 5.515340 7.699827 2.492519 5.633741 6.776349 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761339 8.250321 14.929339 6.365874 43 H 6.061416 5.212366 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765420 10.639964 4.106206 45 H 2.609655 4.194217 2.692456 8.935608 3.808060 46 H 5.622645 7.067052 2.926145 9.532365 6.707715 47 H 6.655163 7.842921 3.442549 10.482098 7.720817 48 H 5.889253 6.796279 4.133892 11.228943 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840057 8.887353 8.883169 9.191973 20 C 7.543063 5.242807 5.253157 4.913392 5.438837 21 C 8.522848 6.303612 6.508266 6.130714 6.727515 22 C 9.478051 7.376856 7.568552 7.321245 7.830961 23 C 9.563541 7.551225 7.590090 7.509482 7.869115 24 C 8.703816 6.694717 6.549655 6.559681 6.806538 25 C 7.658352 5.494622 5.295494 5.201497 5.506300 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633793 2.525196 3.555856 3.570381 28 C 4.588009 4.769669 3.793192 4.696824 4.574577 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922955 5.584505 5.823651 4.937167 5.689682 37 H 8.692439 6.476409 6.810658 6.305109 7.012926 38 H 10.300702 8.246712 8.533923 8.253622 8.808248 39 H 9.012238 7.143679 6.881395 7.027708 7.141106 40 H 7.121692 4.993670 4.564468 4.567913 4.731886 41 H 4.508348 3.890295 2.720842 3.782160 3.658524 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210125 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522132 8.910450 8.509878 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052054 8.484770 7.715499 10.082922 8.017578 33 H 5.477829 7.192276 7.023136 11.447383 8.015575 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815107 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663578 4.600958 9.540943 5.745946 45 H 2.627854 3.925926 3.451819 7.858085 4.312725 46 H 2.745332 4.785570 4.143137 8.473795 5.016503 47 H 2.699556 4.527747 4.395856 9.378604 5.559730 48 H 3.427598 5.714353 5.376027 10.151407 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055810 9.006737 7.895921 6.684610 27 C 8.710158 9.624335 9.379915 8.153304 7.059980 28 C 10.087068 11.005989 10.743994 9.499085 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277192 11.386839 11.413549 10.326483 9.094317 31 C 8.920616 10.049479 10.131259 9.093673 7.833730 32 H 8.930964 9.494534 9.221116 8.336562 7.697442 33 H 8.978464 10.029728 10.220523 9.389405 8.261657 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094464 8.717538 7.434477 6.438744 42 H 11.895452 12.902692 12.743286 11.538725 10.407950 43 H 10.986010 12.145941 12.257743 11.220828 9.958781 44 H 6.703890 7.875575 8.210809 7.454200 6.206366 45 H 5.301616 6.350084 6.570063 5.804459 4.638548 46 H 6.367072 7.341714 7.213397 6.059440 4.839729 47 H 6.751954 7.895612 8.041556 7.077710 5.777260 48 H 7.782841 8.869979 8.853391 7.735736 6.466113 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156695 5.741484 6.295207 6.289747 33 H 3.372160 4.275032 4.701523 4.417224 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321528 9.153163 10.512189 11.130701 10.464712 38 H 10.034540 10.649926 12.032404 12.830709 12.332762 39 H 8.115940 8.191268 9.489114 10.602111 10.550884 40 H 5.859799 6.114930 7.462980 8.459460 8.282728 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330535 8.029701 5.263589 5.198598 37 H 9.090247 9.370203 9.046072 5.700985 6.825396 38 H 10.980987 10.308059 10.831913 7.061985 8.935436 39 H 9.390440 8.351544 9.764936 4.975094 8.040534 40 H 7.078895 7.175818 7.736619 2.709705 5.586506 41 H 3.358034 5.072415 4.971996 3.152421 4.414308 42 H 3.376654 6.981776 5.190666 6.903739 5.944638 43 H 2.129093 6.970833 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379489 2.562865 3.053879 47 H 4.501120 8.583173 6.690101 3.850250 2.510663 48 H 3.199863 7.605611 5.764095 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467359 0.000000 41 H 8.181133 8.846369 10.143837 7.368288 5.441937 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088607 13.058006 11.499182 9.193492 44 H 5.524520 6.708728 8.680313 7.995886 5.790316 45 H 4.823555 5.486657 7.197586 6.331371 4.286163 46 H 5.803043 6.808356 8.363363 6.282991 3.964138 47 H 5.430696 6.943143 8.821892 7.489583 5.120626 48 H 6.718799 8.075276 9.859769 7.988819 5.621842 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458509812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060104112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3194 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003434 0.000000991 2 9 0.000002074 0.000003007 0.000001358 3 9 -0.000001117 -0.000000834 -0.000000506 4 8 -0.000000564 -0.000000735 -0.000000339 5 7 0.000002962 -0.000000721 0.000000464 6 7 0.000002934 -0.000002349 0.000000004 7 7 0.000004751 -0.000001829 0.000000575 8 7 -0.000001023 0.000000639 0.000000003 9 7 -0.000002949 -0.000005518 -0.000002271 10 6 0.000003996 -0.000002838 0.000000030 11 6 0.000004181 -0.000000455 0.000000803 12 6 0.000001994 0.000000393 0.000000574 13 6 0.000000282 0.000000662 0.000000259 14 6 -0.000000593 0.000002127 0.000000472 15 6 -0.000002340 0.000002360 0.000000156 16 6 -0.000000614 0.000001951 0.000000442 17 6 -0.000000393 0.000002203 0.000000548 18 6 -0.000000926 0.000000781 0.000000018 19 6 -0.000002732 -0.000004358 -0.000002002 20 6 -0.000001374 -0.000000547 -0.000000496 21 6 -0.000000995 -0.000000604 -0.000000420 22 6 -0.000001394 -0.000001880 -0.000000881 23 6 -0.000002186 -0.000003133 -0.000001394 24 6 -0.000002567 -0.000003091 -0.000001467 25 6 -0.000002146 -0.000001820 -0.000001007 26 6 0.000000349 0.000000892 0.000000340 27 6 -0.000000434 -0.000000108 -0.000000106 28 6 -0.000000346 0.000000150 -0.000000072 29 6 0.000000507 0.000001321 0.000000520 30 6 0.000001331 0.000002284 0.000001012 31 6 0.000001269 0.000002045 0.000000859 32 1 0.000004200 -0.000004166 -0.000000261 33 1 0.000004463 0.000000729 0.000001240 34 1 -0.000000810 -0.000000741 -0.000000408 35 1 0.000000056 0.000003155 0.000000945 36 1 -0.000000299 0.000002612 0.000000703 37 1 -0.000000398 0.000000353 0.000000014 38 1 -0.000001152 -0.000001889 -0.000000835 39 1 -0.000003160 -0.000004058 -0.000001917 40 1 -0.000002413 -0.000001790 -0.000001074 41 1 -0.000001096 -0.000001051 -0.000000556 42 1 0.000000561 0.000001458 0.000000561 43 1 0.000002035 0.000003232 0.000001418 44 1 0.000002600 0.000001503 0.000001041 45 1 0.000001883 -0.000000047 0.000000415 46 1 -0.000002996 0.000001316 -0.000000297 47 1 -0.000002962 0.000003388 0.000000324 48 1 -0.000002352 0.000002566 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005518 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000013 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -5.00D-12 DEPred=-2.24D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.41249935D-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= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 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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=-6.645395D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099845 6.702090 2 9 0 -1.709370 11.024743 3.033179 3 9 0 2.316049 9.186776 -0.080000 4 8 0 1.179735 8.318074 4.482421 5 7 0 1.080719 11.283618 4.984206 6 7 0 2.361052 11.070238 5.349734 7 7 0 2.169857 13.016213 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571152 4.011309 12.033606 10 6 0 2.970074 12.136240 4.868193 11 6 0 0.988189 12.440468 4.307634 12 6 0 0.046266 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255324 7.085043 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169788 7.374152 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523233 11.316916 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202980 6.285361 10.081252 22 6 0 0.691523 5.673578 10.937464 23 6 0 1.888500 5.153228 10.435198 24 6 0 2.174755 5.253205 9.071242 25 6 0 1.270547 5.864694 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180641 1.990400 28 6 0 1.312082 9.638368 0.689191 29 6 0 0.412580 10.539321 0.150876 30 6 0 -0.617436 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028806 12.286913 4.998408 33 1 0 0.053855 12.812392 3.921324 34 1 0 1.008405 7.866712 5.325723 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727059 7.230038 8.978982 37 1 0 -1.115742 6.699168 10.485761 38 1 0 0.474543 5.601382 11.993169 39 1 0 3.099659 4.850669 8.684556 40 1 0 1.485462 5.937136 7.167383 41 1 0 1.940660 8.479209 2.377248 42 1 0 0.521426 10.872236 -0.870348 43 1 0 -1.345853 11.710566 0.596876 44 1 0 -0.908391 10.830185 5.203844 45 1 0 0.195536 9.918139 6.240521 46 1 0 -0.401520 6.452382 3.719472 47 1 0 -2.168090 6.508992 3.625464 48 1 0 -1.191309 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380006 3.414399 5.618627 3.009327 0.000000 6 N 6.192337 4.683677 5.747301 3.118036 1.348478 7 N 7.487626 4.518332 5.757470 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572981 13.232542 9.015957 10.429898 10 C 7.357265 5.147805 5.797559 4.234681 2.076074 11 C 6.301031 3.302323 5.621481 4.130542 1.343359 12 C 3.965776 2.907140 5.890828 2.415276 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477731 4.997950 5.947314 18 C 2.538716 6.272165 8.767031 4.106248 5.462211 19 C 8.172784 11.462230 12.324358 7.987082 9.424569 20 C 3.975968 7.545816 9.497680 4.781325 6.237377 21 C 4.689598 8.625908 10.863459 6.114795 7.253298 22 C 6.060854 9.842610 11.677591 6.992802 8.189340 23 C 6.749917 10.109859 11.270390 6.778949 8.243028 24 C 6.283563 9.211693 9.961836 5.607206 7.366591 25 C 4.971300 7.901909 9.003830 4.474280 6.315892 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827426 2.344307 3.601858 4.779091 4.378073 31 C 5.525189 1.356578 4.054270 3.667802 3.344513 32 H 8.274130 6.195310 6.191495 4.912752 3.114164 33 H 6.218845 2.663353 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055239 6.847548 37 H 4.412084 8.637360 11.384230 6.627983 7.490577 38 H 6.755335 10.698773 12.728221 8.018045 9.043275 39 H 7.106301 9.653187 9.809857 5.776412 7.691004 40 H 4.913043 7.292622 7.985899 3.601576 5.789209 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261579 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321898 6.404437 3.345359 2.051927 45 H 3.620771 3.891052 6.706747 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561887 5.209360 47 H 3.540356 4.577471 6.403787 3.900653 5.932791 48 H 4.648127 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849836 0.000000 11 C 2.201876 1.317602 5.759334 11.722332 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204470 4.416957 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448896 8.093880 2.300771 7.744608 7.703627 18 C 5.726561 7.611442 1.376269 6.844332 7.031901 19 C 8.870112 11.088815 6.465763 1.159165 9.978335 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201150 9.237235 3.728507 4.819447 8.454409 22 C 7.945689 10.063154 4.866929 3.500990 9.153897 23 C 7.816409 10.028667 5.071023 2.586543 8.995766 24 C 6.908126 9.155869 4.228953 3.502546 8.103970 25 C 6.045039 8.246366 2.849688 4.821681 7.312684 26 C 3.639750 4.166815 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173060 11.537772 4.481430 28 C 4.987108 4.958795 6.515457 12.863239 5.143185 29 C 5.577324 5.074915 7.181752 13.920876 5.598571 30 C 5.306239 4.737847 6.659901 13.749199 5.426194 31 C 4.388564 4.271639 5.337406 12.510644 4.784023 32 H 2.094071 2.144407 6.871435 10.871480 1.077299 33 H 3.224688 2.146233 6.090828 12.475558 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335356 8.951982 3.340207 7.704441 8.568939 37 H 7.587696 9.486838 4.073722 5.620266 8.821152 38 H 8.809230 10.877763 5.824967 3.481229 9.984855 39 H 7.095746 9.354223 4.862769 3.484676 8.225629 40 H 5.515364 7.699848 2.492520 5.633741 6.776373 41 H 3.965581 4.901112 4.926607 10.764101 4.542947 42 H 6.489441 5.761340 8.250320 14.929339 6.365880 43 H 6.061421 5.212369 7.413745 14.637427 6.087082 44 H 3.281489 3.902383 3.765424 10.639973 4.106206 45 H 2.609654 4.194217 2.692460 8.935617 3.808059 46 H 5.622647 7.067051 2.926140 9.532355 6.707715 47 H 6.655164 7.842921 3.442545 10.482088 7.720818 48 H 5.889255 6.796278 4.133888 11.228935 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643585 4.773659 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731222 8.840064 8.887355 8.883168 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522845 6.303610 6.508264 6.130713 6.727513 22 C 9.478051 7.376856 7.568550 7.321244 7.830957 23 C 9.563549 7.551231 7.590092 7.509481 7.869109 24 C 8.703830 6.694729 6.549660 6.559680 6.806530 25 C 7.658365 5.494633 5.295499 5.201496 5.506292 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769670 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922950 5.584500 5.823648 4.937168 5.689684 37 H 8.692429 6.476400 6.810652 6.305107 7.012927 38 H 10.300698 8.246709 8.533920 8.253620 8.808245 39 H 9.012259 7.143695 6.881402 7.027708 7.141095 40 H 7.121711 4.993687 4.564477 4.567912 4.731875 41 H 4.508344 3.890295 2.720842 3.782160 3.658523 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535535 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746479 29 C 6.522131 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432963 7.716138 32 H 7.052052 8.484761 7.715496 10.082929 8.017577 33 H 5.477829 7.192274 7.023138 11.447393 8.015580 34 H 2.482993 4.227697 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721536 4.571227 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663574 4.600960 9.540951 5.745950 45 H 2.627853 3.925920 3.451819 7.858093 4.312728 46 H 2.745332 4.785571 4.143134 8.473785 5.016498 47 H 2.699557 4.527751 4.395855 9.378595 5.559726 48 H 3.427598 5.714355 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015669 9.055808 9.006738 7.895924 6.684614 27 C 8.710155 9.624332 9.379914 8.153305 7.059982 28 C 10.087064 11.005986 10.743993 9.499086 8.426178 29 C 10.820695 11.836542 11.702804 10.517662 9.367352 30 C 10.277190 11.386838 11.413551 10.326487 9.094320 31 C 8.920615 10.049478 10.131261 9.093677 7.833734 32 H 8.930954 9.494527 9.221121 8.336578 7.697456 33 H 8.978464 10.029731 10.220532 9.389419 8.261670 34 H 5.155888 6.033398 5.851863 4.713779 3.531424 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292154 9.094459 8.717535 7.434477 6.438746 42 H 11.895449 12.902689 12.743285 11.538727 10.407952 43 H 10.986009 12.145940 12.257744 11.220832 9.958785 44 H 6.703889 7.875577 8.210816 7.454211 6.206377 45 H 5.301613 6.350084 6.570070 5.804473 4.638561 46 H 6.367069 7.341709 7.213389 6.059428 4.839718 47 H 6.751953 7.895610 8.041548 7.077698 5.777249 48 H 7.782839 8.869975 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156701 5.741492 6.295215 6.289754 33 H 3.372154 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321523 9.153158 10.512184 11.130696 10.464707 38 H 10.034537 10.649922 12.032400 12.830705 12.332759 39 H 8.115946 8.191272 9.489117 10.602115 10.550890 40 H 5.859805 6.114935 7.462985 8.459465 8.282733 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760225 9.330523 8.029698 5.263587 5.198599 37 H 9.090243 9.370183 9.046066 5.700979 6.825395 38 H 10.980985 10.308045 10.831913 7.061981 8.935436 39 H 9.390446 8.351571 9.764955 4.975100 8.040534 40 H 7.078902 7.175843 7.736636 2.709716 5.586507 41 H 3.358034 5.072420 4.971989 3.152420 4.414308 42 H 3.376654 6.981784 5.190659 6.903739 5.944637 43 H 2.129093 6.970840 3.771625 6.532972 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453365 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846362 10.143832 7.368291 5.441941 42 H 10.992158 12.208851 13.901589 11.584591 9.481017 43 H 9.604298 11.088603 13.058004 11.499188 9.193497 44 H 5.524515 6.708722 8.680312 7.995901 5.790332 45 H 4.823547 5.486647 7.197583 6.331390 4.286183 46 H 5.803045 6.808355 8.363358 6.282977 3.964123 47 H 5.430701 6.943147 8.821891 7.489568 5.120611 48 H 6.718802 8.075276 9.859766 7.988809 5.621832 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458530982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060125271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2839 1536. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000046 0.000003382 0.000000959 2 9 0.000002111 0.000002999 0.000001336 3 9 -0.000001061 -0.000000859 -0.000000551 4 8 -0.000000603 -0.000000727 -0.000000364 5 7 0.000002946 -0.000000626 0.000000336 6 7 0.000002922 -0.000002384 0.000000051 7 7 0.000004730 -0.000001846 0.000000564 8 7 -0.000001032 0.000000680 -0.000000026 9 7 -0.000002972 -0.000005491 -0.000002284 10 6 0.000004045 -0.000002824 -0.000000016 11 6 0.000004173 -0.000000426 0.000000945 12 6 0.000001966 0.000000345 0.000000562 13 6 0.000000303 0.000000709 0.000000191 14 6 -0.000000620 0.000002109 0.000000493 15 6 -0.000002315 0.000002369 0.000000166 16 6 -0.000000626 0.000001992 0.000000357 17 6 -0.000000405 0.000002198 0.000000549 18 6 -0.000000949 0.000000745 0.000000105 19 6 -0.000002612 -0.000004448 -0.000001904 20 6 -0.000001366 -0.000000550 -0.000000495 21 6 -0.000001007 -0.000000616 -0.000000447 22 6 -0.000001429 -0.000001878 -0.000000871 23 6 -0.000002240 -0.000003097 -0.000001421 24 6 -0.000002528 -0.000003086 -0.000001494 25 6 -0.000002185 -0.000001781 -0.000001002 26 6 0.000000300 0.000000932 0.000000316 27 6 -0.000000489 -0.000000088 -0.000000062 28 6 -0.000000368 0.000000138 0.000000001 29 6 0.000000477 0.000001351 0.000000490 30 6 0.000001318 0.000002277 0.000001057 31 6 0.000001327 0.000001991 0.000000916 32 1 0.000004207 -0.000004169 -0.000000269 33 1 0.000004476 0.000000695 0.000001255 34 1 -0.000000789 -0.000000755 -0.000000384 35 1 0.000000069 0.000003150 0.000000957 36 1 -0.000000300 0.000002622 0.000000698 37 1 -0.000000408 0.000000333 0.000000011 38 1 -0.000001155 -0.000001908 -0.000000833 39 1 -0.000003143 -0.000004043 -0.000001912 40 1 -0.000002401 -0.000001772 -0.000001086 41 1 -0.000001084 -0.000001065 -0.000000575 42 1 0.000000562 0.000001462 0.000000551 43 1 0.000002043 0.000003237 0.000001410 44 1 0.000002627 0.000001493 0.000001037 45 1 0.000001883 -0.000000031 0.000000424 46 1 -0.000003011 0.000001315 -0.000000302 47 1 -0.000002977 0.000003370 0.000000319 48 1 -0.000002364 0.000002572 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000036 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.93454924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 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-0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.348063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901379 8.099791 6.702069 2 9 0 -1.709349 11.024767 3.033207 3 9 0 2.316016 9.186770 -0.080023 4 8 0 1.179727 8.318040 4.482399 5 7 0 1.080752 11.283591 4.984202 6 7 0 2.361093 11.070186 5.349684 7 7 0 2.169886 13.016193 4.216806 8 7 0 -0.477957 7.325382 6.511307 9 7 0 3.571166 4.011387 12.033644 10 6 0 2.970112 12.136192 4.868149 11 6 0 0.988213 12.440460 4.307664 12 6 0 0.046294 10.312465 5.238154 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255447 8.315260 4.392886 15 6 0 -1.255358 7.085055 3.484837 16 6 0 -1.424485 7.891930 5.821390 17 6 0 -2.169810 7.374102 8.069769 18 6 0 -0.875857 7.028282 7.794867 19 6 0 2.817537 4.523294 11.316945 20 6 0 0.070056 6.386976 8.713328 21 6 0 -0.203022 6.285304 10.081242 22 6 0 0.691486 5.673540 10.937463 23 6 0 1.888505 5.153267 10.435218 24 6 0 2.174797 5.253302 9.071274 25 6 0 1.270583 5.864772 8.223015 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219070 9.180631 1.990386 28 6 0 1.312062 9.638369 0.689181 29 6 0 0.412569 10.539341 0.150882 30 6 0 -0.617433 11.000322 0.958866 31 6 0 -0.707415 10.540694 2.257254 32 1 0 4.028851 12.286849 4.998332 33 1 0 0.053871 12.812404 3.921392 34 1 0 1.008403 7.866688 5.325706 35 1 0 -2.084545 8.968656 4.122052 36 1 0 -2.727089 7.229971 8.978955 37 1 0 -1.115820 6.699048 10.485738 38 1 0 0.474476 5.601299 11.993159 39 1 0 3.099734 4.850826 8.684604 40 1 0 1.485528 5.937258 7.167416 41 1 0 1.940637 8.479184 2.377220 42 1 0 0.521411 10.872264 -0.870340 43 1 0 -1.345842 11.710608 0.596908 44 1 0 -0.908359 10.830173 5.203866 45 1 0 0.195574 9.918110 6.240521 46 1 0 -0.401560 6.452380 3.719443 47 1 0 -2.168131 6.509015 3.625455 48 1 0 -1.191352 7.382911 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841174 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650805 4.215838 4.781374 0.000000 5 N 5.380057 3.414386 5.618622 3.009335 0.000000 6 N 6.192399 4.683656 5.747261 3.118031 1.348478 7 N 7.487674 4.518313 5.757479 4.808700 2.185639 8 N 2.551289 5.224840 7.397073 2.801741 4.519849 9 N 9.329233 12.572955 13.232570 9.015960 10.429849 10 C 7.357323 5.147780 5.797528 4.234686 2.076074 11 C 6.301072 3.302312 5.621508 4.130564 1.343359 12 C 3.965823 2.907138 5.890826 2.415278 1.441416 13 C 3.993313 2.857718 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436820 3.823411 15 C 3.753618 3.991417 5.466274 2.906032 5.033210 16 C 1.732056 4.203543 7.105958 2.959119 4.298891 17 C 1.712432 6.237494 9.477738 4.997964 5.947351 18 C 2.538716 6.272161 8.767041 4.106257 5.462217 19 C 8.172785 11.462206 12.324383 7.987086 9.424526 20 C 3.975968 7.545804 9.497694 4.781332 6.237365 21 C 4.689596 8.625910 10.863488 6.114823 7.253328 22 C 6.060853 9.842606 11.677622 6.992825 8.189354 23 C 6.749918 10.109838 11.270413 6.778953 8.242992 24 C 6.283566 9.211659 9.961845 5.607188 7.366511 25 C 4.971303 7.901876 9.003834 4.474258 6.315817 26 C 5.201645 2.364701 3.614795 2.347822 2.873776 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605156 29 C 7.736388 3.611921 2.346461 4.927956 4.935723 30 C 6.827435 2.344307 3.601858 4.779091 4.378059 31 C 5.525202 1.356578 4.054270 3.667801 3.344500 32 H 8.274193 6.195282 6.191445 4.912753 3.114164 33 H 6.218873 2.663356 5.854387 4.667075 2.126339 34 H 4.151519 4.755544 5.716151 0.971719 3.434689 35 H 2.842292 2.356682 6.088510 3.347928 4.015138 36 H 2.443599 7.126583 10.551163 6.055255 6.847593 37 H 4.412081 8.637380 11.384268 6.628027 7.490651 38 H 6.755332 10.698777 12.728260 8.018078 9.043312 39 H 7.106305 9.653140 9.809857 5.776376 7.690886 40 H 4.913049 7.292577 7.985888 3.601521 5.789089 41 H 6.503335 4.498079 2.584499 2.244266 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895567 43 H 7.261589 2.556965 4.498578 5.743262 5.031803 44 H 3.697530 2.321898 6.404440 3.345359 2.051926 45 H 3.620833 3.891052 6.706743 2.572892 2.055825 46 H 4.226005 4.804992 5.412767 2.561886 5.209363 47 H 3.540307 4.577473 6.403789 3.900651 5.932791 48 H 4.648098 3.726062 4.680297 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682898 0.000000 9 N 9.796236 12.006376 7.607507 0.000000 10 C 1.318768 1.356101 6.142723 10.849795 0.000000 11 C 2.201876 1.317602 5.759316 11.722274 2.081982 12 C 2.438211 3.586494 3.289137 9.914988 3.465775 13 C 3.204459 4.416964 2.956863 9.967428 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888140 3.133948 10.287121 6.729200 16 C 4.965322 6.461599 1.301107 8.866073 6.183439 17 C 6.448952 8.093916 2.300771 7.744609 7.703680 18 C 5.726583 7.611449 1.376270 6.844334 7.031921 19 C 8.870082 11.088768 6.465766 1.159165 9.978300 20 C 6.204467 8.280973 2.455569 5.378262 7.499948 21 C 7.201210 9.237271 3.728510 4.819447 8.454467 22 C 7.945731 10.063172 4.866932 3.500989 9.153938 23 C 7.816388 10.028630 5.071026 2.586543 8.995742 24 C 6.908045 9.155783 4.228954 3.502547 8.103886 25 C 6.044963 8.246289 2.849687 4.821682 7.312608 26 C 3.639723 4.166818 4.413381 11.320058 4.272179 27 C 4.019891 4.535695 5.173063 11.537785 4.481407 28 C 4.987069 4.958799 6.515461 12.863254 5.143153 29 C 5.577283 5.074909 7.181753 13.920882 5.598533 30 C 5.306202 4.737832 6.659898 13.749192 5.426157 31 C 4.388534 4.271627 5.337401 12.510632 4.783994 32 H 2.094071 2.144406 6.871431 10.871447 1.077299 33 H 3.224688 2.146234 6.090805 12.475492 3.139757 34 H 3.477463 5.394081 1.976848 8.150308 4.720840 35 H 5.068255 5.872965 3.315119 10.915808 6.011615 36 H 7.335424 8.952027 3.340207 7.704442 8.569004 37 H 7.587807 9.486922 4.073728 5.620264 8.821263 38 H 8.809302 10.877809 5.824971 3.481228 9.984929 39 H 7.095612 9.354092 4.862768 3.484678 8.225490 40 H 5.515226 7.699725 2.492517 5.633741 6.776238 41 H 3.965554 4.901131 4.926614 10.764123 4.542935 42 H 6.489399 5.761332 8.250323 14.929348 6.365839 43 H 6.061385 5.212346 7.413740 14.637414 6.087042 44 H 3.281491 3.902379 3.765396 10.639918 4.106206 45 H 2.609663 4.194216 2.692435 8.935562 3.808065 46 H 5.622639 7.067060 2.926171 9.532415 6.707713 47 H 6.655158 7.842924 3.442570 10.482142 7.720813 48 H 5.889239 6.796282 4.133908 11.228984 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864385 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056524 4.643613 4.773672 3.904012 4.684162 18 C 6.702762 4.262980 4.240914 3.657030 4.327077 19 C 10.731169 8.840022 8.887347 8.883175 9.192008 20 C 7.543047 5.242791 5.253155 4.913395 5.438856 21 C 8.522863 6.303625 6.508281 6.130719 6.727524 22 C 9.478053 7.376857 7.568562 7.321251 7.830977 23 C 9.563505 7.551194 7.590085 7.509488 7.869147 24 C 8.703747 6.694659 6.549634 6.559686 6.806582 25 C 7.658289 5.494565 5.295472 5.201500 5.506341 26 C 3.282517 2.527398 1.516877 2.515965 3.004962 27 C 4.006190 3.633793 2.525196 3.555856 3.570380 28 C 4.588029 4.769668 3.793192 4.696824 4.574577 29 C 4.607001 5.105484 4.333715 5.071826 5.082256 30 C 3.983283 4.384745 3.832076 4.405578 4.702850 31 C 3.269319 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077284 2.825529 3.692187 4.707539 5.891280 34 H 4.685746 2.629667 1.919821 2.489255 3.020656 35 H 4.640013 2.755356 2.157844 1.089807 2.154425 36 H 7.922980 5.584533 5.823663 4.937166 5.689668 37 H 8.692489 6.476452 6.810687 6.305115 7.012922 38 H 10.300723 8.246728 8.533941 8.253628 8.808258 39 H 9.012140 7.143599 6.881361 7.027712 7.141160 40 H 7.121597 4.993584 4.564427 4.567916 4.731943 41 H 4.508374 3.890295 2.720843 3.782160 3.658523 42 H 5.430365 6.152464 5.413039 6.115312 6.038827 43 H 4.444120 5.043214 4.676256 5.093722 5.453811 44 H 2.644463 1.086535 2.182126 2.665135 4.135381 45 H 3.275128 1.087446 2.157118 2.844002 4.210130 46 H 6.175320 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815335 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708830 1.398606 22 C 5.964293 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835227 6.192245 5.725322 10.266960 6.739080 27 C 4.829671 7.190755 6.535543 10.546592 7.370393 28 C 6.072751 8.468968 7.879741 11.890325 8.746489 29 C 6.522133 8.910454 8.509881 12.909596 9.522339 30 C 5.827313 8.131685 7.910423 12.690182 9.049159 31 C 4.498134 6.778734 6.559769 11.432952 7.716134 32 H 7.052065 8.484823 7.715523 10.082904 8.017590 33 H 5.477827 7.192282 7.023124 11.447332 8.015549 34 H 2.482999 4.227714 3.217159 7.095505 3.813925 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824353 2.720937 2.721537 4.571226 2.155255 38 H 6.851553 5.052531 4.635228 2.666326 3.396784 39 H 6.157504 5.874780 4.619336 2.667609 3.396989 40 H 3.755091 4.029921 2.675849 4.581718 2.143748 41 H 4.850899 7.107890 6.276037 9.815126 6.929839 42 H 7.579456 9.970224 9.581981 13.932392 10.590950 43 H 6.471761 8.679162 8.599748 13.561357 9.809286 44 H 3.046473 4.663592 4.600947 9.540899 5.745922 45 H 2.627864 3.925961 3.451820 7.858041 4.312706 46 H 2.745334 4.785564 4.143151 8.473843 5.016532 47 H 2.699554 4.527727 4.395862 9.378645 5.559750 48 H 3.427597 5.714343 5.376035 10.151445 6.476099 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015686 9.055822 9.006736 7.895907 6.684595 27 C 8.710179 9.624355 9.379925 8.153301 7.059974 28 C 10.087088 11.006010 10.744006 9.499085 8.426174 29 C 10.820714 11.836559 11.702810 10.517655 9.367343 30 C 10.277202 11.386846 11.413546 10.326469 9.094302 31 C 8.920625 10.049484 10.131252 9.093653 7.833711 32 H 8.931028 9.494584 9.221106 8.336496 7.697382 33 H 8.978462 10.029714 10.220479 9.389336 8.261594 34 H 5.155914 6.033419 5.851866 4.713761 3.531402 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911760 4.236140 5.266603 5.286230 4.291456 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292185 9.094491 8.717555 7.434481 6.438744 42 H 11.895468 12.902707 12.743293 11.538722 10.407946 43 H 10.986016 12.145944 12.257735 11.220810 9.958764 44 H 6.703890 7.875563 8.210770 7.454139 6.206308 45 H 5.301632 6.350084 6.570025 5.804388 4.638478 46 H 6.367090 7.341741 7.213441 6.059497 4.839784 47 H 6.751955 7.895624 8.041593 7.077767 5.777314 48 H 7.782851 8.869997 8.853424 7.735780 6.466153 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156846 5.156666 5.741444 6.295162 6.289706 33 H 3.372191 4.275073 4.701567 4.417265 3.537068 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707920 3.937361 4.875455 4.947002 4.035572 36 H 7.235235 8.259379 9.530764 9.937014 9.109776 37 H 8.321555 9.153194 10.512219 11.130726 10.464733 38 H 10.034559 10.649954 12.032431 12.830730 12.332775 39 H 8.115914 8.191255 9.489105 10.602097 10.550860 40 H 5.859768 6.114909 7.462964 8.459442 8.282702 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433403 5.669407 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448597 48 H 2.664278 3.040383 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917118 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800940 7.010841 4.403123 3.497063 0.000000 36 H 7.760234 9.330600 8.029709 5.263604 5.198594 37 H 9.090269 9.370314 9.046100 5.701020 6.825397 38 H 10.980999 10.308141 10.831914 7.062010 8.935435 39 H 9.390410 8.351425 9.764844 4.975065 8.040531 40 H 7.078864 7.175704 7.736533 2.709657 5.586505 41 H 3.358034 5.072394 4.972037 3.152425 4.414308 42 H 3.376654 6.981726 5.190706 6.903741 5.944638 43 H 2.129093 6.970790 3.771650 6.532972 4.526657 44 H 2.967609 5.151717 2.549483 3.531440 2.453362 45 H 4.131515 4.674181 3.711519 2.388705 3.253970 46 H 4.352683 7.436742 6.379506 2.562878 3.053879 47 H 4.501122 8.583167 6.690111 3.850260 2.510663 48 H 3.199863 7.605596 5.764114 3.660774 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269022 0.000000 38 H 4.689139 2.450799 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764339 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846404 10.143871 7.368281 5.441919 42 H 10.992163 12.208880 13.901614 11.584576 9.480998 43 H 9.604304 11.088624 13.058015 11.499155 9.193465 44 H 5.524539 6.708756 8.680314 7.995807 5.790237 45 H 4.823595 5.486709 7.197603 6.331275 4.286059 46 H 5.803033 6.808360 8.363383 6.283061 3.964212 47 H 5.430669 6.943122 8.821893 7.489657 5.120705 48 H 6.718785 8.075274 9.859781 7.988874 5.621895 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650315 4.327088 47 H 4.724577 6.817900 6.074934 4.769782 4.903835 48 H 3.318899 5.105522 4.706292 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458297282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059891632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000015 -0.000022 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3375 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2226 1323. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000078 0.000003560 0.000001108 2 9 0.000001993 0.000003011 0.000001441 3 9 -0.000001316 -0.000000760 -0.000000363 4 8 -0.000000373 -0.000000800 -0.000000269 5 7 0.000002751 -0.000000942 0.000000978 6 7 0.000003043 -0.000002371 -0.000000307 7 7 0.000004755 -0.000001792 0.000000687 8 7 -0.000000921 0.000000634 -0.000000147 9 7 -0.000002987 -0.000005510 -0.000002346 10 6 0.000003884 -0.000002717 0.000000172 11 6 0.000004278 -0.000000728 0.000000258 12 6 0.000002104 0.000000636 0.000000617 13 6 0.000000117 0.000000592 0.000000500 14 6 -0.000000438 0.000002257 0.000000441 15 6 -0.000002445 0.000002308 0.000000132 16 6 -0.000000792 0.000001855 0.000000619 17 6 -0.000000485 0.000002219 0.000000545 18 6 -0.000000955 0.000000873 -0.000000042 19 6 -0.000002635 -0.000004410 -0.000001853 20 6 -0.000001426 -0.000000548 -0.000000474 21 6 -0.000001022 -0.000000574 -0.000000262 22 6 -0.000001635 -0.000001759 -0.000000852 23 6 -0.000002078 -0.000003191 -0.000001367 24 6 -0.000002655 -0.000003020 -0.000001734 25 6 -0.000001922 -0.000001959 -0.000001098 26 6 0.000000551 0.000000744 0.000000387 27 6 -0.000000333 -0.000000205 -0.000000124 28 6 -0.000000205 0.000000155 -0.000000381 29 6 0.000000618 0.000001227 0.000000587 30 6 0.000001297 0.000002345 0.000000976 31 6 0.000001094 0.000002199 0.000000683 32 1 0.000004207 -0.000004187 -0.000000234 33 1 0.000004461 0.000000905 0.000001240 34 1 -0.000000852 -0.000000687 -0.000000503 35 1 0.000000021 0.000003129 0.000000912 36 1 -0.000000291 0.000002542 0.000000722 37 1 -0.000000362 0.000000366 0.000000012 38 1 -0.000001161 -0.000001879 -0.000000779 39 1 -0.000003119 -0.000004089 -0.000001934 40 1 -0.000002424 -0.000001810 -0.000001052 41 1 -0.000001151 -0.000001001 -0.000000499 42 1 0.000000577 0.000001448 0.000000561 43 1 0.000002010 0.000003235 0.000001435 44 1 0.000002573 0.000001501 0.000001069 45 1 0.000001878 -0.000000117 0.000000364 46 1 -0.000002950 0.000001328 -0.000000293 47 1 -0.000002900 0.000003459 0.000000337 48 1 -0.000002299 0.000002527 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005510 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000076 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.59D-11 DEPred=-2.35D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.04209051D-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: 0.35853 0.64147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24734 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13357 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22529 0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 -0.87094 D7 -2.95285 0.00000 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0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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=-4.365908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099827 6.702083 2 9 0 -1.709362 11.024752 3.033189 3 9 0 2.316036 9.186772 -0.080008 4 8 0 1.179732 8.318062 4.482414 5 7 0 1.080731 11.283609 4.984205 6 7 0 2.361067 11.070220 5.349717 7 7 0 2.169869 13.016206 4.216801 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571157 4.011336 12.033619 10 6 0 2.970088 12.136223 4.868177 11 6 0 0.988198 12.440465 4.307643 12 6 0 0.046276 10.312480 5.238151 13 6 0 0.063994 9.133620 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255336 7.085048 3.484846 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169796 7.374135 8.069782 18 6 0 -0.875851 7.028292 7.794871 19 6 0 2.817530 4.523254 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202996 6.285338 10.081248 22 6 0 0.691509 5.673562 10.937463 23 6 0 1.888501 5.153242 10.435205 24 6 0 2.174771 5.253242 9.071254 25 6 0 1.270561 5.864724 8.223000 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219080 9.180637 1.990395 28 6 0 1.312075 9.638367 0.689188 29 6 0 0.412576 10.539327 0.150878 30 6 0 -0.617435 11.000304 0.958853 31 6 0 -0.707419 10.540683 2.257244 32 1 0 4.028823 12.286890 4.998381 33 1 0 0.053862 12.812396 3.921346 34 1 0 1.008404 7.866704 5.325717 35 1 0 -2.084545 8.968644 4.122045 36 1 0 -2.727070 7.230015 8.978972 37 1 0 -1.115773 6.699120 10.485752 38 1 0 0.474517 5.601347 11.993165 39 1 0 3.099688 4.850729 8.684573 40 1 0 1.485488 5.937184 7.167395 41 1 0 1.940651 8.479199 2.377239 42 1 0 0.521420 10.872245 -0.870345 43 1 0 -1.345849 11.710581 0.596887 44 1 0 -0.908379 10.830182 5.203852 45 1 0 0.195550 9.918130 6.240521 46 1 0 -0.401534 6.452382 3.719462 47 1 0 -2.168104 6.509000 3.625462 48 1 0 -1.191324 7.382896 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841161 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650797 4.215838 4.781374 0.000000 5 N 5.380024 3.414394 5.618626 3.009329 0.000000 6 N 6.192359 4.683670 5.747288 3.118034 1.348478 7 N 7.487644 4.518325 5.757473 4.808687 2.185639 8 N 2.551289 5.224847 7.397068 2.801742 4.519860 9 N 9.329232 12.572972 13.232552 9.015958 10.429881 10 C 7.357286 5.147796 5.797550 4.234683 2.076074 11 C 6.301046 3.302318 5.621490 4.130549 1.343359 12 C 3.965793 2.907139 5.890828 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436822 3.823410 15 C 3.753638 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997955 5.947328 18 C 2.538716 6.272164 8.767035 4.106251 5.462214 19 C 8.172785 11.462222 12.324366 7.987084 9.424555 20 C 3.975968 7.545812 9.497685 4.781328 6.237374 21 C 4.689597 8.625910 10.863470 6.114806 7.253311 22 C 6.060854 9.842610 11.677603 6.992811 8.189347 23 C 6.749918 10.109852 11.270398 6.778950 8.243016 24 C 6.283564 9.211680 9.961838 5.607199 7.366561 25 C 4.971301 7.901896 9.003830 4.474271 6.315864 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827429 2.344307 3.601858 4.779091 4.378068 31 C 5.525194 1.356578 4.054270 3.667802 3.344508 32 H 8.274152 6.195300 6.191479 4.912752 3.114164 33 H 6.218856 2.663354 5.854350 4.667057 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347929 4.015141 36 H 2.443599 7.126577 10.551158 6.055245 6.847565 37 H 4.412083 8.637369 11.384245 6.628000 7.490607 38 H 6.755333 10.698777 12.728235 8.018058 9.043291 39 H 7.106303 9.653169 9.809855 5.776398 7.690959 40 H 4.913045 7.292604 7.985893 3.601554 5.789163 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697502 2.321898 6.404439 3.345359 2.051926 45 H 3.620793 3.891052 6.706746 2.572892 2.055824 46 H 4.226021 4.804993 5.412768 2.561887 5.209361 47 H 3.540339 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796260 12.006412 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849822 0.000000 11 C 2.201876 1.317602 5.759328 11.722312 2.081982 12 C 2.438211 3.586494 3.289151 9.915018 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133933 10.287091 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183433 17 C 6.448916 8.093894 2.300771 7.744609 7.703647 18 C 5.726569 7.611445 1.376269 6.844333 7.031908 19 C 8.870102 11.088799 6.465764 1.159165 9.978323 20 C 6.204463 8.280980 2.455568 5.378261 7.499946 21 C 7.201174 9.237251 3.728508 4.819447 8.454432 22 C 7.945706 10.063164 4.866930 3.500990 9.153914 23 C 7.816402 10.028655 5.071024 2.586543 8.995758 24 C 6.908095 9.155837 4.228953 3.502546 8.103938 25 C 6.045010 8.246337 2.849687 4.821681 7.312655 26 C 3.639741 4.166816 4.413382 11.320059 4.272192 27 C 4.019913 4.535688 5.173060 11.537776 4.481422 28 C 4.987096 4.958797 6.515458 12.863244 5.143175 29 C 5.577310 5.074913 7.181752 13.920878 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426181 31 C 4.388554 4.271635 5.337404 12.510639 4.784013 32 H 2.094071 2.144406 6.871434 10.871468 1.077299 33 H 3.224688 2.146233 6.090820 12.475536 3.139757 34 H 3.477469 5.394077 1.976847 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915809 6.011621 36 H 7.335380 8.951999 3.340207 7.704441 8.568963 37 H 7.587740 9.486873 4.073724 5.620265 8.821196 38 H 8.809259 10.877784 5.824969 3.481229 9.984885 39 H 7.095695 9.354173 4.862768 3.484676 8.225576 40 H 5.515310 7.699800 2.492518 5.633741 6.776321 41 H 3.965572 4.901118 4.926609 10.764108 4.542944 42 H 6.489427 5.761337 8.250321 14.929342 6.365866 43 H 6.061409 5.212361 7.413743 14.637423 6.087068 44 H 3.281489 3.902381 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692451 8.935598 3.808061 46 H 5.622644 7.067053 2.926150 9.532375 6.707714 47 H 6.655162 7.842921 3.442553 10.482106 7.720816 48 H 5.889250 6.796279 4.133895 11.228951 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056509 4.643596 4.773664 3.904012 4.684170 18 C 6.702764 4.262982 4.240912 3.657029 4.327070 19 C 10.731204 8.840050 8.887352 8.883170 9.191980 20 C 7.543061 5.242804 5.253157 4.913392 5.438840 21 C 8.522855 6.303617 6.508271 6.130715 6.727516 22 C 9.478055 7.376858 7.568555 7.321246 7.830963 23 C 9.563535 7.551218 7.590089 7.509483 7.869122 24 C 8.703799 6.694703 6.549650 6.559682 6.806548 25 C 7.658336 5.494608 5.295489 5.201497 5.506309 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633794 2.525196 3.555855 3.570380 28 C 4.588013 4.769669 3.793192 4.696823 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122995 6.638068 7.567846 33 H 1.077284 2.825529 3.692174 4.707534 5.891269 34 H 4.685742 2.629672 1.919821 2.489252 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922962 5.584512 5.823654 4.937167 5.689678 37 H 8.692455 6.476422 6.810666 6.305110 7.012924 38 H 10.300711 8.246719 8.533929 8.253623 8.808249 39 H 9.012214 7.143659 6.881386 7.027709 7.141118 40 H 7.121667 4.993648 4.564457 4.567913 4.731899 41 H 4.508354 3.890295 2.720843 3.782160 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725320 10.266962 6.739079 27 C 4.829670 7.190749 6.535538 10.546584 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509878 12.909592 9.522335 30 C 5.827312 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052057 8.484783 7.715506 10.082920 8.017582 33 H 5.477829 7.192278 7.023134 11.447373 8.015571 34 H 2.482995 4.227703 3.217153 7.095504 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663581 4.600956 9.540933 5.745941 45 H 2.627857 3.925935 3.451820 7.858075 4.312721 46 H 2.745333 4.785568 4.143139 8.473804 5.016509 47 H 2.699556 4.527742 4.395857 9.378612 5.559734 48 H 3.427598 5.714350 5.376029 10.151415 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895917 6.684606 27 C 8.710164 9.624340 9.379918 8.153302 7.059978 28 C 10.087073 11.005995 10.743997 9.499084 8.426175 29 C 10.820703 11.836549 11.702806 10.517658 9.367348 30 C 10.277196 11.386842 11.413549 10.326479 9.094313 31 C 8.920619 10.049481 10.131258 9.093668 7.833725 32 H 8.930983 9.494549 9.221116 8.336547 7.697427 33 H 8.978466 10.029728 10.220514 9.389389 8.261642 34 H 5.155898 6.033406 5.851864 4.713771 3.531415 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717542 7.434477 6.438744 42 H 11.895457 12.902696 12.743288 11.538724 10.407949 43 H 10.986012 12.145943 12.257741 11.220823 9.958776 44 H 6.703892 7.875574 8.210800 7.454185 6.206352 45 H 5.301622 6.350086 6.570055 5.804442 4.638530 46 H 6.367075 7.341719 7.213406 6.059452 4.839741 47 H 6.751952 7.895613 8.041563 7.077722 5.777272 48 H 7.782842 8.869982 8.853397 7.735745 6.466122 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295197 6.289738 33 H 3.372166 4.275041 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235228 8.259372 9.530760 9.937010 9.109772 37 H 8.321536 9.153172 10.512198 11.130708 10.464718 38 H 10.034546 10.649934 12.032412 12.830715 12.332766 39 H 8.115933 8.191264 9.489111 10.602107 10.550877 40 H 5.859790 6.114924 7.462975 8.459455 8.282720 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760229 9.330551 8.029704 5.263593 5.198597 37 H 9.090254 9.370234 9.046083 5.700995 6.825396 38 H 10.980991 10.308083 10.831918 7.061992 8.935436 39 H 9.390432 8.351514 9.764913 4.975086 8.040533 40 H 7.078886 7.175789 7.736597 2.709692 5.586506 41 H 3.358034 5.072412 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190674 6.903739 5.944637 43 H 2.129093 6.970823 3.771633 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352684 7.436746 6.379492 2.562867 3.053879 47 H 4.501121 8.583171 6.690103 3.850251 2.510663 48 H 3.199863 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846378 10.143846 7.368285 5.441931 42 H 10.992160 12.208863 13.901599 11.584584 9.481008 43 H 9.604301 11.088612 13.058009 11.499175 9.193484 44 H 5.524524 6.708737 8.680316 7.995866 5.790296 45 H 4.823565 5.486673 7.197593 6.331347 4.286136 46 H 5.803040 6.808355 8.363365 6.283007 3.964155 47 H 5.430689 6.943136 8.821890 7.489600 5.120645 48 H 6.718796 8.075275 9.859771 7.988831 5.621854 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817897 6.074933 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458412995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060007301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3128 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000098 0.000003440 0.000001016 2 9 0.000002051 0.000003012 0.000001375 3 9 -0.000001168 -0.000000812 -0.000000471 4 8 -0.000000539 -0.000000716 -0.000000335 5 7 0.000003110 -0.000000764 0.000000571 6 7 0.000002918 -0.000002318 -0.000000096 7 7 0.000004782 -0.000001767 0.000000577 8 7 -0.000000998 0.000000668 -0.000000025 9 7 -0.000002982 -0.000005481 -0.000002302 10 6 0.000003928 -0.000002942 0.000000093 11 6 0.000004152 -0.000000459 0.000000747 12 6 0.000002066 0.000000435 0.000000578 13 6 0.000000261 0.000000538 0.000000280 14 6 -0.000000608 0.000002154 0.000000471 15 6 -0.000002372 0.000002371 0.000000165 16 6 -0.000000598 0.000001909 0.000000481 17 6 -0.000000486 0.000002216 0.000000559 18 6 -0.000000893 0.000000799 -0.000000066 19 6 -0.000002657 -0.000004420 -0.000001928 20 6 -0.000001378 -0.000000565 -0.000000437 21 6 -0.000001042 -0.000000587 -0.000000423 22 6 -0.000001444 -0.000001870 -0.000000879 23 6 -0.000002150 -0.000003148 -0.000001422 24 6 -0.000002551 -0.000003083 -0.000001483 25 6 -0.000002121 -0.000001816 -0.000001044 26 6 0.000000444 0.000000827 0.000000351 27 6 -0.000000383 -0.000000131 -0.000000164 28 6 -0.000000290 0.000000102 -0.000000054 29 6 0.000000526 0.000001312 0.000000519 30 6 0.000001323 0.000002320 0.000000947 31 6 0.000001153 0.000002130 0.000000868 32 1 0.000004206 -0.000004159 -0.000000264 33 1 0.000004414 0.000000768 0.000001223 34 1 -0.000000829 -0.000000736 -0.000000414 35 1 0.000000055 0.000003161 0.000000932 36 1 -0.000000294 0.000002604 0.000000704 37 1 -0.000000387 0.000000342 0.000000009 38 1 -0.000001160 -0.000001899 -0.000000801 39 1 -0.000003151 -0.000004052 -0.000001917 40 1 -0.000002415 -0.000001781 -0.000001072 41 1 -0.000001122 -0.000001033 -0.000000554 42 1 0.000000561 0.000001462 0.000000552 43 1 0.000002036 0.000003232 0.000001427 44 1 0.000002519 0.000001528 0.000001035 45 1 0.000001875 -0.000000068 0.000000435 46 1 -0.000002972 0.000001304 -0.000000291 47 1 -0.000002948 0.000003403 0.000000324 48 1 -0.000002345 0.000002569 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001875 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 0.000000019 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= 9.09D-13 DEPred=-4.37D-11 R=-2.08D-02 Trust test=-2.08D-02 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.50576007D-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: 0.86285 0.13715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.175006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099823 6.702081 2 9 0 -1.709361 11.024755 3.033191 3 9 0 2.316034 9.186771 -0.080010 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361070 11.070215 5.349712 7 7 0 2.169872 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571160 4.011344 12.033621 10 6 0 2.970091 12.136218 4.868174 11 6 0 0.988200 12.440464 4.307645 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255339 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374130 8.069781 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523260 11.316928 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203000 6.285332 10.081247 22 6 0 0.691505 5.673558 10.937462 23 6 0 1.888502 5.153245 10.435206 24 6 0 2.174775 5.253251 9.071256 25 6 0 1.270564 5.864732 8.223002 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638367 0.689187 29 6 0 0.412575 10.539329 0.150879 30 6 0 -0.617434 11.000306 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028827 12.286884 4.998375 33 1 0 0.053864 12.812397 3.921352 34 1 0 1.008403 7.866702 5.325716 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727072 7.230009 8.978970 37 1 0 -1.115780 6.699108 10.485750 38 1 0 0.474511 5.601339 11.993164 39 1 0 3.099696 4.850745 8.684577 40 1 0 1.485494 5.937196 7.167398 41 1 0 1.940649 8.479197 2.377237 42 1 0 0.521420 10.872247 -0.870344 43 1 0 -1.345848 11.710585 0.596890 44 1 0 -0.908377 10.830181 5.203854 45 1 0 0.195552 9.918127 6.240521 46 1 0 -0.401538 6.452382 3.719460 47 1 0 -2.168109 6.509002 3.625461 48 1 0 -1.191328 7.382898 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380029 3.414394 5.618625 3.009330 0.000000 6 N 6.192365 4.683668 5.747284 3.118033 1.348478 7 N 7.487648 4.518323 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519859 9 N 9.329232 12.572970 13.232552 9.015957 10.429875 10 C 7.357291 5.147794 5.797547 4.234683 2.076074 11 C 6.301050 3.302318 5.621492 4.130551 1.343359 12 C 3.965797 2.907139 5.890827 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753636 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947331 18 C 2.538716 6.272164 8.767035 4.106252 5.462214 19 C 8.172785 11.462220 12.324367 7.987083 9.424550 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625911 10.863472 6.114808 7.253314 22 C 6.060854 9.842610 11.677605 6.992812 8.189348 23 C 6.749918 10.109850 11.270399 6.778950 8.243012 24 C 6.283564 9.211677 9.961837 5.607196 7.366553 25 C 4.971302 7.901893 9.003830 4.474268 6.315857 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827430 2.344307 3.601858 4.779091 4.378067 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274158 6.195298 6.191474 4.912752 3.114164 33 H 6.218859 2.663355 5.854355 4.667059 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126578 10.551159 6.055246 6.847569 37 H 4.412083 8.637372 11.384248 6.628004 7.490615 38 H 6.755333 10.698777 12.728238 8.018060 9.043295 39 H 7.106303 9.653164 9.809854 5.776393 7.690947 40 H 4.913046 7.292600 7.985891 3.601548 5.789151 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031812 44 H 3.697506 2.321898 6.404439 3.345359 2.051926 45 H 3.620798 3.891052 6.706745 2.572891 2.055824 46 H 4.226019 4.804993 5.412768 2.561886 5.209361 47 H 3.540335 4.577472 6.403787 3.900652 5.932791 48 H 4.648115 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796255 12.006405 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849816 0.000000 11 C 2.201876 1.317602 5.759326 11.722306 2.081982 12 C 2.438211 3.586494 3.289150 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695410 6.888136 3.133935 10.287095 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448921 8.093897 2.300771 7.744609 7.703651 18 C 5.726571 7.611445 1.376269 6.844333 7.031910 19 C 8.870098 11.088793 6.465765 1.159165 9.978318 20 C 6.204463 8.280979 2.455568 5.378261 7.499946 21 C 7.201179 9.237254 3.728508 4.819447 8.454437 22 C 7.945710 10.063165 4.866930 3.500989 9.153917 23 C 7.816399 10.028651 5.071024 2.586543 8.995754 24 C 6.908086 9.155827 4.228953 3.502546 8.103929 25 C 6.045002 8.246328 2.849687 4.821681 7.312647 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019910 4.535689 5.173060 11.537776 4.481420 28 C 4.987091 4.958797 6.515458 12.863244 5.143172 29 C 5.577306 5.074912 7.181752 13.920877 5.598555 30 C 5.306223 4.737840 6.659900 13.749195 5.426178 31 C 4.388551 4.271634 5.337404 12.510638 4.784011 32 H 2.094071 2.144406 6.871433 10.871463 1.077299 33 H 3.224689 2.146233 6.090818 12.475529 3.139757 34 H 3.477468 5.394077 1.976846 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335386 8.952003 3.340207 7.704442 8.568968 37 H 7.587750 9.486881 4.073725 5.620265 8.821206 38 H 8.809265 10.877788 5.824969 3.481228 9.984891 39 H 7.095681 9.354159 4.862768 3.484677 8.225561 40 H 5.515296 7.699788 2.492518 5.633741 6.776307 41 H 3.965569 4.901119 4.926610 10.764109 4.542942 42 H 6.489423 5.761336 8.250321 14.929341 6.365862 43 H 6.061405 5.212359 7.413743 14.637421 6.087065 44 H 3.281490 3.902381 3.765412 10.639949 4.106206 45 H 2.609658 4.194217 2.692449 8.935593 3.808062 46 H 5.622643 7.067054 2.926153 9.532380 6.707714 47 H 6.655161 7.842922 3.442555 10.482111 7.720815 48 H 5.889248 6.796279 4.133897 11.228955 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056512 4.643598 4.773665 3.904012 4.684169 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731198 8.840045 8.887351 8.883171 9.191983 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522857 6.303619 6.508272 6.130716 6.727517 22 C 9.478055 7.376858 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590088 7.509484 7.869125 24 C 8.703791 6.694696 6.549647 6.559682 6.806552 25 C 7.658329 5.494602 5.295486 5.201497 5.506313 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633794 2.525196 3.555856 3.570380 28 C 4.588015 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692175 4.707535 5.891271 34 H 4.685742 2.629672 1.919821 2.489252 3.020648 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922965 5.584515 5.823655 4.937167 5.689677 37 H 8.692462 6.476427 6.810669 6.305111 7.012923 38 H 10.300714 8.246720 8.533930 8.253624 8.808249 39 H 9.012202 7.143649 6.881381 7.027709 7.141124 40 H 7.121656 4.993638 4.564452 4.567913 4.731905 41 H 4.508356 3.890295 2.720843 3.782160 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072751 8.468964 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509879 12.909592 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432958 7.716136 32 H 7.052058 8.484788 7.715508 10.082916 8.017583 33 H 5.477829 7.192280 7.023133 11.447366 8.015568 34 H 2.482995 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561363 9.809289 44 H 3.046475 4.663583 4.600955 9.540928 5.745938 45 H 2.627858 3.925939 3.451820 7.858070 4.312719 46 H 2.745333 4.785567 4.143140 8.473809 5.016511 47 H 2.699555 4.527740 4.395857 9.378617 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476085 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055815 9.006736 7.895915 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743997 9.499083 8.426174 29 C 10.820704 11.836550 11.702805 10.517657 9.367346 30 C 10.277197 11.386842 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930989 9.494554 9.221113 8.336537 7.697419 33 H 8.978467 10.029727 10.220509 9.389381 8.261635 34 H 5.155900 6.033407 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438743 42 H 11.895458 12.902697 12.743287 11.538723 10.407947 43 H 10.986014 12.145943 12.257740 11.220821 9.958774 44 H 6.703892 7.875573 8.210796 7.454178 6.206345 45 H 5.301624 6.350086 6.570050 5.804434 4.638522 46 H 6.367076 7.341721 7.213410 6.059458 4.839746 47 H 6.751952 7.895614 8.041567 7.077728 5.777278 48 H 7.782843 8.869984 8.853401 7.735750 6.466126 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156686 5.741472 6.295192 6.289733 33 H 3.372170 4.275045 4.701537 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321539 9.153175 10.512201 11.130711 10.464721 38 H 10.034548 10.649936 12.032414 12.830717 12.332768 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859786 6.114920 7.462972 8.459452 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330557 8.029706 5.263594 5.198597 37 H 9.090257 9.370246 9.046088 5.700998 6.825397 38 H 10.980993 10.308091 10.831918 7.061995 8.935437 39 H 9.390428 8.351498 9.764902 4.975082 8.040532 40 H 7.078882 7.175774 7.736586 2.709686 5.586505 41 H 3.358034 5.072409 4.972009 3.152422 4.414308 42 H 3.376654 6.981760 5.190678 6.903739 5.944637 43 H 2.129093 6.970819 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253967 46 H 4.352684 7.436745 6.379494 2.562868 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605605 5.764101 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942763 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846381 10.143849 7.368283 5.441928 42 H 10.992161 12.208865 13.901601 11.584581 9.481006 43 H 9.604302 11.088615 13.058011 11.499171 9.193481 44 H 5.524527 6.708741 8.680316 7.995857 5.790287 45 H 4.823569 5.486679 7.197595 6.331336 4.286124 46 H 5.803039 6.808355 8.363367 6.283014 3.964162 47 H 5.430686 6.943134 8.821890 7.489608 5.120654 48 H 6.718794 8.075274 9.859772 7.988837 5.621859 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105521 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458629821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060224126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3335 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3092 1617. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 0.000003464 0.000001021 2 9 0.000002078 0.000002999 0.000001357 3 9 -0.000001157 -0.000000811 -0.000000477 4 8 -0.000000540 -0.000000719 -0.000000335 5 7 0.000003071 -0.000000775 0.000000542 6 7 0.000002913 -0.000002279 -0.000000019 7 7 0.000004777 -0.000001803 0.000000562 8 7 -0.000001063 0.000000616 0.000000064 9 7 -0.000003017 -0.000005481 -0.000002342 10 6 0.000003938 -0.000002922 0.000000073 11 6 0.000004168 -0.000000445 0.000000737 12 6 0.000002032 0.000000442 0.000000576 13 6 0.000000250 0.000000556 0.000000278 14 6 -0.000000596 0.000002143 0.000000431 15 6 -0.000002346 0.000002366 0.000000171 16 6 -0.000000529 0.000001899 0.000000496 17 6 -0.000000421 0.000002212 0.000000576 18 6 -0.000000836 0.000000805 -0.000000140 19 6 -0.000002475 -0.000004528 -0.000001743 20 6 -0.000001390 -0.000000558 -0.000000419 21 6 -0.000001043 -0.000000543 -0.000000518 22 6 -0.000001561 -0.000001789 -0.000000835 23 6 -0.000002199 -0.000003118 -0.000001466 24 6 -0.000002554 -0.000003084 -0.000001639 25 6 -0.000002211 -0.000001794 -0.000001043 26 6 0.000000425 0.000000846 0.000000341 27 6 -0.000000384 -0.000000121 -0.000000149 28 6 -0.000000291 0.000000107 -0.000000065 29 6 0.000000511 0.000001317 0.000000524 30 6 0.000001329 0.000002301 0.000000964 31 6 0.000001142 0.000002136 0.000000873 32 1 0.000004200 -0.000004154 -0.000000259 33 1 0.000004437 0.000000744 0.000001222 34 1 -0.000000822 -0.000000748 -0.000000404 35 1 0.000000046 0.000003170 0.000000937 36 1 -0.000000296 0.000002610 0.000000702 37 1 -0.000000362 0.000000351 0.000000021 38 1 -0.000001141 -0.000001894 -0.000000768 39 1 -0.000003132 -0.000004091 -0.000001916 40 1 -0.000002416 -0.000001806 -0.000001055 41 1 -0.000001115 -0.000001034 -0.000000547 42 1 0.000000561 0.000001460 0.000000550 43 1 0.000002033 0.000003225 0.000001425 44 1 0.000002551 0.000001516 0.000001032 45 1 0.000001881 -0.000000063 0.000000432 46 1 -0.000002986 0.000001313 -0.000000294 47 1 -0.000002962 0.000003393 0.000000325 48 1 -0.000002345 0.000002571 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001876 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 0.000000038 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= 2.00D-11 DEPred=-1.18D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.04712526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 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D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.303533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099875 6.702102 2 9 0 -1.709381 11.024731 3.033164 3 9 0 2.316066 9.186778 -0.079988 4 8 0 1.179740 8.318092 4.482434 5 7 0 1.080702 11.283634 4.984208 6 7 0 2.361030 11.070267 5.349760 7 7 0 2.169842 13.016225 4.216796 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571144 4.011265 12.033585 10 6 0 2.970053 12.136266 4.868215 11 6 0 0.988176 12.440472 4.307616 12 6 0 0.046251 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255435 8.315255 4.392888 15 6 0 -1.255305 7.085037 3.484858 16 6 0 -1.424477 7.891943 5.821397 17 6 0 -2.169776 7.374179 8.069799 18 6 0 -0.875842 7.028307 7.794876 19 6 0 2.817520 4.523199 11.316900 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202958 6.285390 10.081257 22 6 0 0.691542 5.673596 10.937464 23 6 0 1.888497 5.153206 10.435188 24 6 0 2.174733 5.253154 9.071225 25 6 0 1.270528 5.864654 8.222979 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219094 9.180646 1.990408 28 6 0 1.312093 9.638366 0.689197 29 6 0 0.412586 10.539310 0.150873 30 6 0 -0.617437 11.000280 0.958837 31 6 0 -0.707426 10.540669 2.257230 32 1 0 4.028782 12.286948 4.998446 33 1 0 0.053846 12.812386 3.921285 34 1 0 1.008406 7.866726 5.325732 35 1 0 -2.084544 8.968628 4.122034 36 1 0 -2.727043 7.230074 8.978996 37 1 0 -1.115703 6.699228 10.485774 38 1 0 0.474577 5.601422 11.993175 39 1 0 3.099621 4.850587 8.684531 40 1 0 1.485428 5.937074 7.167366 41 1 0 1.940672 8.479222 2.377264 42 1 0 0.521434 10.872220 -0.870352 43 1 0 -1.345858 11.710543 0.596859 44 1 0 -0.908409 10.830192 5.203833 45 1 0 0.195516 9.918156 6.240521 46 1 0 -0.401498 6.452383 3.719489 47 1 0 -2.168068 6.508980 3.625469 48 1 0 -1.191285 7.382876 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650785 4.215839 4.781374 0.000000 5 N 5.379979 3.414406 5.618630 3.009322 0.000000 6 N 6.192305 4.683689 5.747322 3.118039 1.348478 7 N 7.487601 4.518341 5.757465 4.808671 2.185640 8 N 2.551289 5.224857 7.397061 2.801743 4.519875 9 N 9.329232 12.572996 13.232528 9.015956 10.429926 10 C 7.357235 5.147817 5.797576 4.234678 2.076074 11 C 6.301009 3.302327 5.621466 4.130530 1.343360 12 C 3.965752 2.907141 5.890829 2.415276 1.441415 13 C 3.993285 2.857719 4.868011 1.403926 2.493365 14 C 2.843919 3.065318 5.789800 2.436823 3.823411 15 C 3.753665 3.991417 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298880 17 C 1.712432 6.237483 9.477728 4.997942 5.947295 18 C 2.538716 6.272168 8.767026 4.106243 5.462208 19 C 8.172784 11.462244 12.324344 7.987081 9.424595 20 C 3.975968 7.545823 9.497672 4.781321 6.237385 21 C 4.689599 8.625907 10.863444 6.114781 7.253284 22 C 6.060855 9.842613 11.677575 6.992790 8.189336 23 C 6.749917 10.109871 11.270378 6.778947 8.243049 24 C 6.283561 9.211712 9.961830 5.607215 7.366634 25 C 4.971298 7.901926 9.003827 4.474291 6.315933 26 C 5.201627 2.364701 3.614795 2.347823 2.873785 27 C 6.351861 3.614410 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605168 29 C 7.736380 3.611922 2.346460 4.927956 4.935740 30 C 6.827421 2.344307 3.601858 4.779091 4.378080 31 C 5.525182 1.356578 4.054270 3.667802 3.344519 32 H 8.274097 6.195324 6.191522 4.912751 3.114164 33 H 6.218830 2.663351 5.854302 4.667033 2.126340 34 H 4.151494 4.755547 5.716145 0.971719 3.434694 35 H 2.842296 2.356681 6.088509 3.347931 4.015144 36 H 2.443601 7.126569 10.551153 6.055230 6.847525 37 H 4.412086 8.637350 11.384211 6.627961 7.490540 38 H 6.755336 10.698773 12.728201 8.018028 9.043258 39 H 7.106300 9.653212 9.809857 5.776431 7.691067 40 H 4.913039 7.292646 7.985904 3.601604 5.789273 41 H 6.503327 4.498079 2.584500 2.244264 3.924339 42 H 8.760329 4.498581 2.585748 5.967349 5.895585 43 H 7.261574 2.556965 4.498578 5.743263 5.031827 44 H 3.697463 2.321897 6.404437 3.345359 2.051927 45 H 3.620738 3.891052 6.706749 2.572892 2.055823 46 H 4.226044 4.804994 5.412771 2.561888 5.209359 47 H 3.540383 4.577470 6.403785 3.900653 5.932790 48 H 4.648144 3.726065 4.680291 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796295 12.006462 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849861 0.000000 11 C 2.201876 1.317602 5.759344 11.722366 2.081982 12 C 2.438211 3.586493 3.289171 9.915059 3.465775 13 C 3.204475 4.416954 2.956873 9.967443 4.226277 14 C 4.645914 5.819162 2.464149 10.010018 5.716713 15 C 5.695419 6.888132 3.133913 10.287051 6.729208 16 C 4.965305 6.461590 1.301107 8.866069 6.183424 17 C 6.448867 8.093862 2.300771 7.744608 7.703601 18 C 5.726550 7.611439 1.376269 6.844332 7.031892 19 C 8.870131 11.088843 6.465762 1.159165 9.978356 20 C 6.204460 8.280990 2.455567 5.378260 7.499944 21 C 7.201121 9.237219 3.728504 4.819448 8.454381 22 C 7.945670 10.063148 4.866927 3.500990 9.153879 23 C 7.816423 10.028690 5.071022 2.586543 8.995782 24 C 6.908170 9.155915 4.228953 3.502546 8.104015 25 C 6.045079 8.246407 2.849688 4.821681 7.312725 26 C 3.639765 4.166813 4.413384 11.320063 4.272209 27 C 4.019942 4.535680 5.173058 11.537766 4.481441 28 C 4.987129 4.958792 6.515455 12.863231 5.143202 29 C 5.577345 5.074918 7.181751 13.920873 5.598591 30 C 5.306258 4.737854 6.659902 13.749203 5.426213 31 C 4.388580 4.271644 5.337409 12.510651 4.784038 32 H 2.094071 2.144407 6.871438 10.871501 1.077299 33 H 3.224689 2.146232 6.090840 12.475597 3.139757 34 H 3.477477 5.394072 1.976845 8.150307 4.720843 35 H 5.068267 5.872974 3.315122 10.915810 6.011628 36 H 7.335320 8.951959 3.340207 7.704440 8.568906 37 H 7.587640 9.486798 4.073719 5.620267 8.821097 38 H 8.809195 10.877742 5.824965 3.481230 9.984820 39 H 7.095817 9.354292 4.862769 3.484675 8.225702 40 H 5.515436 7.699913 2.492521 5.633741 6.776444 41 H 3.965596 4.901102 4.926603 10.764089 4.542955 42 H 6.489463 5.761344 8.250319 14.929334 6.365901 43 H 6.061439 5.212379 7.413747 14.637435 6.087102 44 H 3.281488 3.902385 3.765440 10.640003 4.106206 45 H 2.609649 4.194218 2.692474 8.935648 3.808057 46 H 5.622651 7.067045 2.926122 9.532321 6.707716 47 H 6.655167 7.842918 3.442532 10.482059 7.720820 48 H 5.889263 6.796275 4.133877 11.228908 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864369 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056488 4.643571 4.773652 3.904013 4.684181 18 C 6.702767 4.262984 4.240909 3.657027 4.327062 19 C 10.731253 8.840088 8.887360 8.883164 9.191942 20 C 7.543079 5.242820 5.253158 4.913389 5.438820 21 C 8.522838 6.303604 6.508255 6.130710 6.727507 22 C 9.478053 7.376858 7.568545 7.321240 7.830946 23 C 9.563575 7.551252 7.590096 7.509477 7.869088 24 C 8.703875 6.694766 6.549673 6.559677 6.806501 25 C 7.658406 5.494670 5.295513 5.201493 5.506265 26 C 3.282490 2.527400 1.516877 2.515965 3.004962 27 C 4.006150 3.633794 2.525196 3.555856 3.570380 28 C 4.587993 4.769671 3.793193 4.696824 4.574576 29 C 4.606977 5.105488 4.333715 5.071825 5.082255 30 C 3.983274 4.384749 3.832076 4.405577 4.702849 31 C 3.269312 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123002 6.638072 7.567854 33 H 1.077284 2.825530 3.692157 4.707527 5.891254 34 H 4.685737 2.629680 1.919823 2.489247 3.020636 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922935 5.584483 5.823641 4.937169 5.689693 37 H 8.692401 6.476376 6.810635 6.305103 7.012928 38 H 10.300690 8.246702 8.533910 8.253616 8.808238 39 H 9.012322 7.143746 6.881423 7.027705 7.141060 40 H 7.121771 4.993741 4.564503 4.567910 4.731839 41 H 4.508327 3.890294 2.720842 3.782159 3.658522 42 H 5.430342 6.152467 5.413039 6.115311 6.038825 43 H 4.444122 5.043219 4.676257 5.093721 5.453811 44 H 2.644474 1.086535 2.182126 2.665139 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175298 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687291 3.498992 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466149 4.219097 0.000000 21 C 4.713759 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447257 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192231 5.725316 10.266965 6.739078 27 C 4.829669 7.190742 6.535531 10.546574 7.370379 28 C 6.072749 8.468958 7.879730 11.890304 8.746474 29 C 6.522131 8.910445 8.509874 12.909588 9.522331 30 C 5.827312 8.131676 7.910422 12.690192 9.049162 31 C 4.498132 6.778723 6.559769 11.432970 7.716141 32 H 7.052046 8.484730 7.715482 10.082946 8.017572 33 H 5.477830 7.192271 7.023147 11.447429 8.015599 34 H 2.482990 4.227689 3.217143 7.095503 3.813914 35 H 2.117256 4.258449 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029910 2.675846 4.581719 2.143747 41 H 4.850895 7.107874 6.276020 9.815094 6.929815 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471761 8.679155 8.599750 13.561376 9.809294 44 H 3.046477 4.663565 4.600967 9.540980 5.745966 45 H 2.627847 3.925899 3.451819 7.858122 4.312741 46 H 2.745330 4.785574 4.143123 8.473753 5.016478 47 H 2.699558 4.527764 4.395850 9.378568 5.559712 48 H 3.427598 5.714361 5.376020 10.151375 6.476063 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420636 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006739 7.895933 6.684624 27 C 8.710142 9.624319 9.379908 8.153307 7.059985 28 C 10.087052 11.005974 10.743986 9.499086 8.426179 29 C 10.820686 11.836534 11.702801 10.517666 9.367356 30 C 10.277185 11.386834 11.413554 10.326496 9.094329 31 C 8.920610 10.049476 10.131266 9.093689 7.833746 32 H 8.930918 9.494500 9.221131 8.336623 7.697496 33 H 8.978467 10.029743 10.220563 9.389464 8.261710 34 H 5.155875 6.033387 5.851862 4.713788 3.531436 35 H 6.800917 8.063125 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140630 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292138 9.094443 8.717525 7.434475 6.438745 42 H 11.895440 12.902680 12.743281 11.538729 10.407955 43 H 10.986005 12.145939 12.257750 11.220843 9.958795 44 H 6.703891 7.875586 8.210842 7.454250 6.206414 45 H 5.301605 6.350087 6.570096 5.804518 4.638606 46 H 6.367055 7.341690 7.213359 6.059390 4.839682 47 H 6.751951 7.895601 8.041524 7.077661 5.777214 48 H 7.782831 8.869962 8.853362 7.735698 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156887 5.156719 5.741517 6.295243 6.289779 33 H 3.372135 4.275000 4.701487 4.417191 3.537012 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235219 8.259364 9.530753 9.937005 9.109767 37 H 8.321507 9.153139 10.512166 11.130681 10.464695 38 H 10.034526 10.649906 12.032384 12.830693 12.332752 39 H 8.115962 8.191280 9.489123 10.602124 10.550905 40 H 5.859824 6.114948 7.462994 8.459476 8.282749 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996868 4.613469 5.525059 5.914064 5.448592 48 H 2.664276 3.040378 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744164 0.000000 33 H 2.917073 4.151683 0.000000 34 H 4.416984 5.363596 5.229073 0.000000 35 H 2.800939 7.010857 4.403123 3.497059 0.000000 36 H 7.760221 9.330484 8.029695 5.263577 5.198602 37 H 9.090230 9.370118 9.046052 5.700958 6.825395 38 H 10.980979 10.308000 10.831916 7.061966 8.935437 39 H 9.390465 8.351648 9.765014 4.975119 8.040536 40 H 7.078921 7.175915 7.736690 2.709746 5.586508 41 H 3.358034 5.072434 4.971964 3.152417 4.414308 42 H 3.376654 6.981815 5.190633 6.903738 5.944637 43 H 2.129093 6.970866 3.771610 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531454 2.453366 45 H 4.131517 4.674169 3.711535 2.388723 3.253962 46 H 4.352686 7.436751 6.379475 2.562852 3.053879 47 H 4.501119 8.583178 6.690093 3.850241 2.510662 48 H 3.199863 7.605622 5.764079 3.660752 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467360 0.000000 41 H 8.181125 8.846340 10.143811 7.368295 5.441952 42 H 10.992156 12.208836 13.901576 11.584597 9.481026 43 H 9.604296 11.088593 13.057999 11.499205 9.193513 44 H 5.524503 6.708706 8.680313 7.995951 5.790381 45 H 4.823523 5.486616 7.197575 6.331450 4.286248 46 H 5.803049 6.808350 8.363344 6.282931 3.964075 47 H 5.430717 6.943158 8.821889 7.489521 5.120561 48 H 6.718811 8.075276 9.859757 7.988772 5.621798 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438432 6.187963 4.650317 4.327079 47 H 4.724576 6.817895 6.074930 4.769785 4.903826 48 H 3.318893 5.105519 4.706293 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458214497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059808747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000014 0.000022 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2744 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3060 761. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000052 0.000003243 0.000000883 2 9 0.000002058 0.000003046 0.000001335 3 9 -0.000001010 -0.000000863 -0.000000577 4 8 -0.000000802 -0.000000644 -0.000000409 5 7 0.000003350 -0.000000715 0.000000085 6 7 0.000002770 -0.000002179 0.000000216 7 7 0.000004954 -0.000001703 0.000000396 8 7 -0.000001147 0.000000756 -0.000000127 9 7 -0.000002969 -0.000005475 -0.000002247 10 6 0.000004054 -0.000003166 -0.000000007 11 6 0.000003932 -0.000000174 0.000001365 12 6 0.000001883 0.000000146 0.000000527 13 6 0.000000488 0.000000723 0.000000077 14 6 -0.000000779 0.000001977 0.000000592 15 6 -0.000002247 0.000002400 0.000000183 16 6 -0.000000454 0.000002055 0.000000220 17 6 -0.000000480 0.000002235 0.000000576 18 6 -0.000001046 0.000000719 0.000000136 19 6 -0.000002735 -0.000004378 -0.000002072 20 6 -0.000001256 -0.000000584 -0.000000519 21 6 -0.000000964 -0.000000690 -0.000000345 22 6 -0.000001105 -0.000002034 -0.000000915 23 6 -0.000002382 -0.000003023 -0.000001467 24 6 -0.000002472 -0.000003167 -0.000001159 25 6 -0.000002197 -0.000001748 -0.000000952 26 6 0.000000265 0.000000915 0.000000368 27 6 -0.000000492 0.000000009 -0.000000221 28 6 -0.000000492 0.000000144 0.000000256 29 6 0.000000520 0.000001325 0.000000447 30 6 0.000001408 0.000002265 0.000000858 31 6 0.000001421 0.000001886 0.000001115 32 1 0.000004189 -0.000004122 -0.000000302 33 1 0.000004370 0.000000592 0.000001193 34 1 -0.000000744 -0.000000785 -0.000000339 35 1 0.000000097 0.000003175 0.000000978 36 1 -0.000000294 0.000002685 0.000000688 37 1 -0.000000463 0.000000358 0.000000009 38 1 -0.000001141 -0.000001892 -0.000000933 39 1 -0.000003227 -0.000004011 -0.000001897 40 1 -0.000002416 -0.000001752 -0.000001129 41 1 -0.000001073 -0.000001080 -0.000000615 42 1 0.000000525 0.000001470 0.000000590 43 1 0.000002022 0.000003259 0.000001399 44 1 0.000002611 0.000001519 0.000001010 45 1 0.000001882 0.000000050 0.000000422 46 1 -0.000003043 0.000001304 -0.000000305 47 1 -0.000003012 0.000003321 0.000000302 48 1 -0.000002409 0.000002608 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005475 RMS 0.000001878 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 0.000000077 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 9.09D-13 DEPred=-2.30D-11 R=-3.95D-02 Trust test=-3.95D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.77199229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37021 0.62979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 -0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.10064 -0.00000 -0.00000 0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 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3.09464 D61 -1.09375 0.00000 -0.00000 0.00000 -0.00000 -1.09375 D62 1.00246 0.00000 -0.00000 0.00000 -0.00000 1.00246 D63 2.29812 0.00000 0.00003 0.00000 0.00003 2.29815 D64 -0.85249 0.00000 0.00002 0.00000 0.00002 -0.85246 D65 -1.84522 0.00000 0.00003 0.00000 0.00003 -1.84519 D66 1.28736 0.00000 0.00002 0.00000 0.00002 1.28738 D67 0.24607 0.00000 0.00003 0.00000 0.00003 0.24610 D68 -2.90454 0.00000 0.00002 0.00000 0.00002 -2.90451 D69 -0.00995 -0.00000 0.00000 0.00000 0.00000 -0.00995 D70 3.14072 -0.00000 -0.00000 0.00000 -0.00000 3.14072 D71 3.11255 0.00000 0.00000 -0.00000 0.00000 3.11256 D72 -0.01996 0.00000 0.00000 -0.00000 0.00000 -0.01996 D73 2.93897 0.00000 0.00002 -0.00000 0.00002 2.93899 D74 -0.20198 0.00000 0.00002 -0.00000 0.00002 -0.20196 D75 -0.21215 0.00000 0.00003 -0.00000 0.00002 -0.21213 D76 2.93008 0.00000 0.00003 -0.00000 0.00002 2.93011 D77 3.13604 0.00000 0.00000 -0.00000 0.00000 3.13604 D78 -0.02037 0.00000 0.00000 -0.00000 0.00000 -0.02037 D79 -0.00619 -0.00000 0.00000 -0.00000 0.00000 -0.00619 D80 3.12058 0.00000 0.00000 -0.00000 0.00000 3.12059 D81 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D82 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D83 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D84 3.13800 0.00000 -0.00000 0.00000 -0.00000 3.13800 D85 0.00480 0.00000 -0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D87 -3.12215 0.00000 -0.00000 0.00000 -0.00000 -3.12215 D88 0.01181 -0.00000 -0.00000 0.00000 -0.00000 0.01181 D89 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 -0.00000 0.00000 -0.00000 0.00473 D92 -3.13453 0.00000 -0.00000 0.00000 -0.00000 -3.13453 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D95 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D97 0.00082 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.960276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702088 2 9 0 -1.709369 11.024745 3.033181 3 9 0 2.316047 9.186775 -0.080001 4 8 0 1.179734 8.318071 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070233 5.349730 7 7 0 2.169860 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011316 12.033609 10 6 0 2.970077 12.136235 4.868189 11 6 0 0.988191 12.440467 4.307636 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255327 7.085044 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169790 7.374148 8.069787 18 6 0 -0.875848 7.028296 7.794872 19 6 0 2.817528 4.523238 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691520 5.673575 10.937464 23 6 0 1.888500 5.153231 10.435200 24 6 0 2.174759 5.253213 9.071245 25 6 0 1.270550 5.864701 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180640 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412580 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028810 12.286907 4.998401 33 1 0 0.053857 12.812393 3.921329 34 1 0 1.008404 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230032 8.978979 37 1 0 -1.115749 6.699158 10.485759 38 1 0 0.474538 5.601375 11.993169 39 1 0 3.099666 4.850682 8.684559 40 1 0 1.485467 5.937146 7.167386 41 1 0 1.940658 8.479207 2.377247 42 1 0 0.521426 10.872239 -0.870347 43 1 0 -1.345851 11.710570 0.596879 44 1 0 -0.908389 10.830184 5.203846 45 1 0 0.195538 9.918137 6.240521 46 1 0 -0.401524 6.452382 3.719469 47 1 0 -2.168094 6.508994 3.625463 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380010 3.414399 5.618626 3.009327 0.000000 6 N 6.192343 4.683676 5.747297 3.118035 1.348478 7 N 7.487631 4.518330 5.757470 4.808683 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232544 9.015957 10.429894 10 C 7.357270 5.147803 5.797556 4.234681 2.076074 11 C 6.301035 3.302322 5.621483 4.130544 1.343359 12 C 3.965780 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237488 9.477732 4.997951 5.947317 18 C 2.538716 6.272165 8.767032 4.106248 5.462211 19 C 8.172784 11.462229 12.324359 7.987082 9.424566 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253300 22 C 6.060854 9.842610 11.677593 6.992803 8.189341 23 C 6.749917 10.109858 11.270391 6.778949 8.243025 24 C 6.283563 9.211691 9.961836 5.607204 7.366584 25 C 4.971300 7.901906 9.003830 4.474277 6.315886 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827427 2.344307 3.601858 4.779091 4.378072 31 C 5.525191 1.356578 4.054270 3.667802 3.344512 32 H 8.274136 6.195308 6.191490 4.912752 3.114164 33 H 6.218848 2.663354 5.854336 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126575 10.551157 6.055240 6.847552 37 H 4.412084 8.637362 11.384233 6.627987 7.490583 38 H 6.755334 10.698774 12.728223 8.018047 9.043278 39 H 7.106302 9.653183 9.809857 5.776409 7.690994 40 H 4.913043 7.292619 7.985898 3.601571 5.789199 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261580 2.556965 4.498578 5.743262 5.031818 44 H 3.697491 2.321898 6.404437 3.345359 2.051927 45 H 3.620776 3.891052 6.706746 2.572892 2.055824 46 H 4.226028 4.804993 5.412770 2.561887 5.209360 47 H 3.540352 4.577471 6.403787 3.900653 5.932791 48 H 4.648125 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796269 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289157 9.915029 3.465775 13 C 3.204469 4.416958 2.956868 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010023 5.716711 15 C 5.695413 6.888135 3.133928 10.287080 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183430 17 C 6.448901 8.093884 2.300771 7.744608 7.703632 18 C 5.726562 7.611442 1.376269 6.844333 7.031902 19 C 8.870110 11.088811 6.465764 1.159165 9.978332 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201155 9.237238 3.728507 4.819447 8.454414 22 C 7.945693 10.063156 4.866929 3.500990 9.153900 23 C 7.816407 10.028664 5.071023 2.586543 8.995764 24 C 6.908119 9.155861 4.228953 3.502546 8.103963 25 C 6.045032 8.246359 2.849688 4.821681 7.312677 26 C 3.639748 4.166815 4.413383 11.320060 4.272197 27 C 4.019920 4.535686 5.173060 11.537773 4.481427 28 C 4.987104 4.958795 6.515457 12.863240 5.143182 29 C 5.577320 5.074914 7.181752 13.920876 5.598567 30 C 5.306236 4.737846 6.659901 13.749198 5.426190 31 C 4.388562 4.271638 5.337406 12.510643 4.784020 32 H 2.094071 2.144407 6.871434 10.871477 1.077299 33 H 3.224688 2.146233 6.090826 12.475553 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335362 8.951986 3.340207 7.704441 8.568945 37 H 7.587705 9.486845 4.073722 5.620266 8.821161 38 H 8.809236 10.877767 5.824968 3.481229 9.984861 39 H 7.095735 9.354212 4.862769 3.484676 8.225616 40 H 5.515352 7.699838 2.492520 5.633741 6.776361 41 H 3.965578 4.901113 4.926607 10.764102 4.542946 42 H 6.489437 5.761339 8.250320 14.929339 6.365876 43 H 6.061418 5.212367 7.413745 14.637426 6.087078 44 H 3.281489 3.902382 3.765422 10.639969 4.106206 45 H 2.609655 4.194217 2.692458 8.935613 3.808060 46 H 5.622646 7.067051 2.926142 9.532360 6.707715 47 H 6.655163 7.842921 3.442548 10.482094 7.720817 48 H 5.889253 6.796278 4.133890 11.228939 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731217 8.840061 8.887354 8.883168 9.191969 20 C 7.543065 5.242808 5.253157 4.913391 5.438835 21 C 8.522847 6.303611 6.508265 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321245 7.830959 23 C 9.563546 7.551228 7.590091 7.509482 7.869112 24 C 8.703823 6.694723 6.549657 6.559681 6.806534 25 C 7.658359 5.494628 5.295497 5.201496 5.506296 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633794 2.525196 3.555856 3.570380 28 C 4.588007 4.769669 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825530 3.692169 4.707532 5.891265 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922953 5.584503 5.823650 4.937167 5.689683 37 H 8.692434 6.476405 6.810655 6.305108 7.012926 38 H 10.300701 8.246711 8.533922 8.253621 8.808247 39 H 9.012249 7.143687 6.881398 7.027708 7.141101 40 H 7.121702 4.993679 4.564473 4.567913 4.731881 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447257 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432962 7.716138 32 H 7.052053 8.484767 7.715498 10.082927 8.017578 33 H 5.477829 7.192275 7.023137 11.447388 8.015578 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929824 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663576 4.600959 9.540947 5.745948 45 H 2.627854 3.925923 3.451819 7.858089 4.312727 46 H 2.745332 4.785570 4.143135 8.473790 5.016500 47 H 2.699557 4.527749 4.395856 9.378600 5.559728 48 H 3.427598 5.714354 5.376026 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895922 6.684612 27 C 8.710156 9.624333 9.379915 8.153304 7.059981 28 C 10.087066 11.005988 10.743993 9.499085 8.426177 29 C 10.820697 11.836543 11.702804 10.517661 9.367351 30 C 10.277191 11.386838 11.413550 10.326485 9.094319 31 C 8.920615 10.049479 10.131260 9.093675 7.833732 32 H 8.930960 9.494531 9.221119 8.336571 7.697449 33 H 8.978464 10.029730 10.220528 9.389412 8.261664 34 H 5.155890 6.033399 5.851863 4.713777 3.531422 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236144 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292156 9.094461 8.717536 7.434477 6.438745 42 H 11.895451 12.902690 12.743285 11.538726 10.407951 43 H 10.986009 12.145941 12.257744 11.220830 9.958783 44 H 6.703890 7.875576 8.210813 7.454206 6.206372 45 H 5.301615 6.350084 6.570067 5.804466 4.638555 46 H 6.367070 7.341711 7.213393 6.059434 4.839723 47 H 6.751954 7.895611 8.041553 7.077704 5.777255 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275029 4.701520 4.417221 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321525 9.153160 10.512187 11.130699 10.464710 38 H 10.034538 10.649924 12.032402 12.830707 12.332761 39 H 8.115943 8.191270 9.489115 10.602113 10.550887 40 H 5.859802 6.114933 7.462982 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330530 8.029700 5.263588 5.198599 37 H 9.090245 9.370194 9.046069 5.700982 6.825395 38 H 10.980986 10.308053 10.831913 7.061983 8.935436 39 H 9.390443 8.351558 9.764946 4.975097 8.040534 40 H 7.078899 7.175831 7.736628 2.709711 5.586507 41 H 3.358034 5.072417 4.971993 3.152420 4.414308 42 H 3.376654 6.981779 5.190663 6.903739 5.944638 43 H 2.129093 6.970836 3.771627 6.532973 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436747 6.379488 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850249 2.510662 48 H 3.199863 7.605611 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143834 7.368289 5.441939 42 H 10.992159 12.208853 13.901591 11.584589 9.481015 43 H 9.604300 11.088605 13.058005 11.499185 9.193495 44 H 5.524518 6.708725 8.680313 7.995894 5.790324 45 H 4.823552 5.486652 7.197585 6.331381 4.286173 46 H 5.803043 6.808355 8.363360 6.282984 3.964130 47 H 5.430698 6.943145 8.821892 7.489576 5.120619 48 H 6.718801 8.075276 9.859767 7.988814 5.621837 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187962 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458335067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059929361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000013 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000195 0.000003471 0.000000966 2 9 0.000002138 0.000002982 0.000001308 3 9 -0.000001046 -0.000000857 -0.000000554 4 8 -0.000000603 -0.000000726 -0.000000347 5 7 0.000002872 -0.000000642 0.000000318 6 7 0.000002930 -0.000002368 0.000000127 7 7 0.000004699 -0.000001868 0.000000540 8 7 -0.000001109 0.000000576 0.000000196 9 7 -0.000002848 -0.000005598 -0.000002174 10 6 0.000004078 -0.000002794 -0.000000001 11 6 0.000004181 -0.000000451 0.000000884 12 6 0.000001946 0.000000335 0.000000574 13 6 0.000000345 0.000000760 0.000000233 14 6 -0.000000604 0.000002109 0.000000411 15 6 -0.000002318 0.000002348 0.000000140 16 6 -0.000000516 0.000001932 0.000000432 17 6 -0.000000265 0.000002162 0.000000571 18 6 -0.000000836 0.000000774 -0.000000076 19 6 -0.000003036 -0.000004145 -0.000002291 20 6 -0.000001384 -0.000000531 -0.000000511 21 6 -0.000000950 -0.000000604 -0.000000488 22 6 -0.000001269 -0.000001918 -0.000000920 23 6 -0.000002095 -0.000003202 -0.000001284 24 6 -0.000002599 -0.000003118 -0.000001355 25 6 -0.000002219 -0.000001805 -0.000000950 26 6 0.000000240 0.000000971 0.000000311 27 6 -0.000000470 -0.000000091 -0.000000045 28 6 -0.000000367 0.000000154 -0.000000040 29 6 0.000000456 0.000001366 0.000000495 30 6 0.000001322 0.000002246 0.000001097 31 6 0.000001322 0.000001991 0.000000895 32 1 0.000004203 -0.000004160 -0.000000255 33 1 0.000004510 0.000000673 0.000001250 34 1 -0.000000804 -0.000000756 -0.000000396 35 1 0.000000051 0.000003163 0.000000958 36 1 -0.000000316 0.000002638 0.000000703 37 1 -0.000000392 0.000000368 0.000000023 38 1 -0.000001151 -0.000001863 -0.000000869 39 1 -0.000003200 -0.000004061 -0.000001924 40 1 -0.000002416 -0.000001808 -0.000001058 41 1 -0.000001072 -0.000001061 -0.000000566 42 1 0.000000562 0.000001456 0.000000554 43 1 0.000002039 0.000003223 0.000001407 44 1 0.000002650 0.000001486 0.000001036 45 1 0.000001887 -0.000000024 0.000000398 46 1 -0.000003013 0.000001325 -0.000000295 47 1 -0.000002974 0.000003374 0.000000323 48 1 -0.000002364 0.000002569 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005598 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000059 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= 1.36D-12 DEPred=-3.96D-11 R=-3.44D-02 Trust test=-3.44D-02 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.64243402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60659 0.39341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.221769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099853 6.702092 2 9 0 -1.709373 11.024739 3.033175 3 9 0 2.316054 9.186779 -0.079997 4 8 0 1.179737 8.318078 4.482424 5 7 0 1.080714 11.283622 4.984207 6 7 0 2.361046 11.070246 5.349741 7 7 0 2.169851 13.016218 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011297 12.033601 10 6 0 2.970067 12.136248 4.868198 11 6 0 0.988183 12.440470 4.307631 12 6 0 0.046262 10.312489 5.238149 13 6 0 0.063993 9.133626 4.235431 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255318 7.085040 3.484851 16 6 0 -1.424478 7.891938 5.821394 17 6 0 -2.169784 7.374159 8.069791 18 6 0 -0.875845 7.028300 7.794873 19 6 0 2.817524 4.523224 11.316912 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202972 6.285374 10.081254 22 6 0 0.691530 5.673588 10.937465 23 6 0 1.888498 5.153222 10.435196 24 6 0 2.174747 5.253186 9.071238 25 6 0 1.270540 5.864679 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638369 0.689193 29 6 0 0.412581 10.539319 0.150876 30 6 0 -0.617436 11.000291 0.958845 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028799 12.286924 4.998417 33 1 0 0.053851 12.812390 3.921316 34 1 0 1.008406 7.866715 5.325724 35 1 0 -2.084544 8.968634 4.122038 36 1 0 -2.727054 7.230048 8.978985 37 1 0 -1.115728 6.699193 10.485765 38 1 0 0.474556 5.601401 11.993172 39 1 0 3.099645 4.850638 8.684549 40 1 0 1.485449 5.937112 7.167378 41 1 0 1.940664 8.479213 2.377252 42 1 0 0.521428 10.872234 -0.870348 43 1 0 -1.345855 11.710560 0.596873 44 1 0 -0.908396 10.830185 5.203842 45 1 0 0.195531 9.918142 6.240521 46 1 0 -0.401514 6.452381 3.719475 47 1 0 -2.168084 6.508988 3.625464 48 1 0 -1.191302 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414401 5.618628 3.009326 0.000000 6 N 6.192329 4.683680 5.747305 3.118037 1.348478 7 N 7.487619 4.518334 5.757468 4.808679 2.185640 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329231 12.572985 13.232541 9.015958 10.429906 10 C 7.357257 5.147807 5.797563 4.234681 2.076074 11 C 6.301024 3.302324 5.621478 4.130540 1.343359 12 C 3.965769 2.907140 5.890828 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753653 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997947 5.947307 18 C 2.538716 6.272165 8.767030 4.106247 5.462209 19 C 8.172784 11.462233 12.324356 7.987083 9.424577 20 C 3.975968 7.545817 9.497679 4.781325 6.237379 21 C 4.689598 8.625905 10.863455 6.114791 7.253290 22 C 6.060854 9.842609 11.677587 6.992798 8.189336 23 C 6.749917 10.109862 11.270389 6.778949 8.243034 24 C 6.283562 9.211700 9.961838 5.607211 7.366606 25 C 4.971299 7.901915 9.003832 4.474285 6.315907 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935735 30 C 6.827423 2.344306 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344514 32 H 8.274121 6.195313 6.191500 4.912752 3.114164 33 H 6.218839 2.663353 5.854325 4.667045 2.126339 34 H 4.151501 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847540 37 H 4.412085 8.637353 11.384224 6.627975 7.490560 38 H 6.755335 10.698770 12.728215 8.018039 9.043265 39 H 7.106301 9.653196 9.809862 5.776421 7.691027 40 H 4.913041 7.292632 7.985905 3.601588 5.789233 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895580 43 H 7.261576 2.556965 4.498578 5.743262 5.031821 44 H 3.697479 2.321897 6.404437 3.345359 2.051927 45 H 3.620762 3.891052 6.706747 2.572892 2.055823 46 H 4.226034 4.804994 5.412772 2.561888 5.209361 47 H 3.540364 4.577470 6.403788 3.900653 5.932791 48 H 4.648132 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796280 12.006440 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849844 0.000000 11 C 2.201876 1.317602 5.759336 11.722341 2.081982 12 C 2.438211 3.586493 3.289162 9.915040 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133923 10.287070 6.729207 16 C 4.965309 6.461592 1.301107 8.866069 6.183427 17 C 6.448888 8.093874 2.300771 7.744607 7.703619 18 C 5.726557 7.611440 1.376269 6.844332 7.031898 19 C 8.870119 11.088823 6.465763 1.159165 9.978342 20 C 6.204461 8.280985 2.455567 5.378260 7.499944 21 C 7.201139 9.237227 3.728506 4.819447 8.454398 22 C 7.945682 10.063149 4.866928 3.500989 9.153890 23 C 7.816414 10.028674 5.071022 2.586543 8.995771 24 C 6.908142 9.155885 4.228953 3.502546 8.103987 25 C 6.045054 8.246381 2.849688 4.821680 7.312700 26 C 3.639753 4.166815 4.413384 11.320062 4.272201 27 C 4.019928 4.535684 5.173060 11.537772 4.481432 28 C 4.987113 4.958794 6.515457 12.863239 5.143189 29 C 5.577329 5.074916 7.181752 13.920876 5.598575 30 C 5.306243 4.737849 6.659901 13.749201 5.426198 31 C 4.388568 4.271640 5.337407 12.510646 4.784026 32 H 2.094071 2.144407 6.871436 10.871488 1.077299 33 H 3.224688 2.146233 6.090830 12.475568 3.139757 34 H 3.477473 5.394075 1.976846 8.150308 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335345 8.951974 3.340207 7.704440 8.568929 37 H 7.587675 9.486820 4.073720 5.620266 8.821131 38 H 8.809216 10.877752 5.824966 3.481229 9.984841 39 H 7.095773 9.354249 4.862770 3.484675 8.225656 40 H 5.515391 7.699873 2.492521 5.633741 6.776400 41 H 3.965584 4.901109 4.926607 10.764100 4.542949 42 H 6.489446 5.761341 8.250320 14.929339 6.365884 43 H 6.061425 5.212371 7.413745 14.637430 6.087086 44 H 3.281488 3.902383 3.765428 10.639980 4.106206 45 H 2.609653 4.194217 2.692463 8.935625 3.808059 46 H 5.622648 7.067050 2.926136 9.532346 6.707716 47 H 6.655165 7.842920 3.442542 10.482081 7.720818 48 H 5.889256 6.796278 4.133886 11.228928 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643580 4.773656 3.904013 4.684177 18 C 6.702764 4.262982 4.240910 3.657028 4.327066 19 C 10.731230 8.840070 8.887357 8.883167 9.191960 20 C 7.543069 5.242812 5.253157 4.913391 5.438830 21 C 8.522839 6.303605 6.508260 6.130712 6.727513 22 C 9.478048 7.376854 7.568548 7.321243 7.830956 23 C 9.563556 7.551236 7.590093 7.509480 7.869104 24 C 8.703846 6.694741 6.549665 6.559680 6.806522 25 C 7.658379 5.494645 5.295505 5.201496 5.506285 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633794 2.525196 3.555856 3.570381 28 C 4.588003 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707530 5.891262 34 H 4.685740 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584494 5.823646 4.937168 5.689687 37 H 8.692414 6.476388 6.810645 6.305105 7.012928 38 H 10.300690 8.246703 8.533916 8.253619 8.808245 39 H 9.012282 7.143712 6.881411 7.027708 7.141086 40 H 7.121734 4.993707 4.564488 4.567913 4.731865 41 H 4.508341 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829670 7.190745 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052051 8.484752 7.715492 10.082936 8.017577 33 H 5.477828 7.192270 7.023139 11.447402 8.015584 34 H 2.482992 4.227695 3.217147 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824348 2.720946 2.721536 4.571226 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815104 6.929823 42 H 7.579454 9.970218 9.581976 13.932383 10.590943 43 H 6.471760 8.679156 8.599749 13.561371 9.809291 44 H 3.046475 4.663570 4.600960 9.540958 5.745953 45 H 2.627851 3.925913 3.451818 7.858100 4.312731 46 H 2.745331 4.785572 4.143131 8.473777 5.016493 47 H 2.699557 4.527756 4.395855 9.378589 5.559723 48 H 3.427598 5.714357 5.376025 10.151394 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006739 7.895929 6.684619 27 C 8.710151 9.624328 9.379914 8.153308 7.059985 28 C 10.087060 11.005983 10.743992 9.499089 8.426181 29 C 10.820692 11.836539 11.702804 10.517666 9.367355 30 C 10.277187 11.386835 11.413552 10.326491 9.094325 31 C 8.920611 10.049476 10.131263 9.093682 7.833739 32 H 8.930941 9.494517 9.221125 8.336596 7.697472 33 H 8.978460 10.029730 10.220540 9.389433 8.261683 34 H 5.155884 6.033395 5.851864 4.713783 3.531430 35 H 6.800916 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236145 5.266600 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292150 9.094455 8.717534 7.434480 6.438748 42 H 11.895446 12.902686 12.743285 11.538730 10.407955 43 H 10.986006 12.145939 12.257746 11.220837 9.958789 44 H 6.703886 7.875576 8.210822 7.454223 6.206389 45 H 5.301607 6.350082 6.570077 5.804487 4.638576 46 H 6.367067 7.341705 7.213382 6.059418 4.839709 47 H 6.751955 7.895609 8.041543 7.077688 5.777239 48 H 7.782838 8.869973 8.853379 7.735720 6.466099 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741497 6.295221 6.289759 33 H 3.372150 4.275020 4.701509 4.417212 3.537028 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321516 9.153151 10.512177 11.130690 10.464701 38 H 10.034532 10.649916 12.032394 12.830700 12.332755 39 H 8.115953 8.191278 9.489123 10.602122 10.550897 40 H 5.859814 6.114943 7.462991 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800939 7.010852 4.403123 3.497060 0.000000 36 H 7.760223 9.330512 8.029694 5.263584 5.198599 37 H 9.090236 9.370159 9.046054 5.700972 6.825393 38 H 10.980981 10.308028 10.831907 7.061976 8.935435 39 H 9.390454 8.351601 9.764975 4.975108 8.040536 40 H 7.078910 7.175871 7.736656 2.709728 5.586508 41 H 3.358034 5.072422 4.971984 3.152420 4.414308 42 H 3.376654 6.981791 5.190654 6.903739 5.944637 43 H 2.129093 6.970846 3.771622 6.532972 4.526656 44 H 2.967607 5.151716 2.549496 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388718 3.253964 46 H 4.352685 7.436750 6.379484 2.562860 3.053879 47 H 4.501119 8.583175 6.690098 3.850246 2.510662 48 H 3.199863 7.605615 5.764089 3.660758 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846355 10.143826 7.368296 5.441949 42 H 10.992157 12.208844 13.901584 11.584596 9.481024 43 H 9.604296 11.088596 13.058000 11.499196 9.193505 44 H 5.524510 6.708711 8.680308 7.995918 5.790349 45 H 4.823540 5.486633 7.197576 6.331410 4.286206 46 H 5.803046 6.808355 8.363356 6.282965 3.964109 47 H 5.430706 6.943153 8.821894 7.489555 5.120596 48 H 6.718805 8.075277 9.859765 7.988799 5.621823 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650317 4.327082 47 H 4.724578 6.817897 6.074930 4.769784 4.903828 48 H 3.318895 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458578183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060172467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2259 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000052 0.000003347 0.000000989 2 9 0.000002001 0.000003053 0.000001401 3 9 -0.000001147 -0.000000816 -0.000000483 4 8 -0.000000601 -0.000000691 -0.000000364 5 7 0.000003262 -0.000000778 0.000000452 6 7 0.000002902 -0.000002239 -0.000000034 7 7 0.000004881 -0.000001748 0.000000538 8 7 -0.000001015 0.000000738 -0.000000257 9 7 -0.000003062 -0.000005430 -0.000002371 10 6 0.000003927 -0.000003055 0.000000107 11 6 0.000004027 -0.000000381 0.000000877 12 6 0.000001956 0.000000357 0.000000567 13 6 0.000000310 0.000000597 0.000000244 14 6 -0.000000645 0.000002080 0.000000586 15 6 -0.000002320 0.000002383 0.000000178 16 6 -0.000000616 0.000001968 0.000000409 17 6 -0.000000583 0.000002248 0.000000538 18 6 -0.000001051 0.000000799 0.000000108 19 6 -0.000002514 -0.000004517 -0.000001802 20 6 -0.000001319 -0.000000567 -0.000000480 21 6 -0.000001048 -0.000000632 -0.000000266 22 6 -0.000001366 -0.000001899 -0.000000900 23 6 -0.000002250 -0.000003083 -0.000001472 24 6 -0.000002526 -0.000003107 -0.000001398 25 6 -0.000002033 -0.000001843 -0.000001065 26 6 0.000000463 0.000000805 0.000000376 27 6 -0.000000387 -0.000000092 -0.000000231 28 6 -0.000000386 0.000000124 0.000000064 29 6 0.000000587 0.000001271 0.000000489 30 6 0.000001363 0.000002325 0.000000848 31 6 0.000001232 0.000002063 0.000000951 32 1 0.000004198 -0.000004146 -0.000000283 33 1 0.000004370 0.000000740 0.000001203 34 1 -0.000000796 -0.000000749 -0.000000385 35 1 0.000000065 0.000003168 0.000000943 36 1 -0.000000293 0.000002628 0.000000705 37 1 -0.000000428 0.000000345 0.000000000 38 1 -0.000001168 -0.000001896 -0.000000836 39 1 -0.000003167 -0.000004036 -0.000001925 40 1 -0.000002417 -0.000001763 -0.000001120 41 1 -0.000001125 -0.000001030 -0.000000578 42 1 0.000000543 0.000001466 0.000000573 43 1 0.000002017 0.000003250 0.000001421 44 1 0.000002562 0.000001519 0.000001025 45 1 0.000001885 -0.000000037 0.000000426 46 1 -0.000003004 0.000001315 -0.000000301 47 1 -0.000002969 0.000003370 0.000000316 48 1 -0.000002367 0.000002575 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001875 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 0.000000040 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.05D-11 DEPred=-1.22D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.25330182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.553352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901372 8.099810 6.702076 2 9 0 -1.709358 11.024758 3.033195 3 9 0 2.316030 9.186772 -0.080013 4 8 0 1.179729 8.318053 4.482408 5 7 0 1.080739 11.283601 4.984204 6 7 0 2.361077 11.070204 5.349705 7 7 0 2.169877 13.016199 4.216805 8 7 0 -0.477957 7.325380 6.511306 9 7 0 3.571163 4.011359 12.033629 10 6 0 2.970098 12.136208 4.868167 11 6 0 0.988205 12.440463 4.307653 12 6 0 0.046282 10.312473 5.238152 13 6 0 0.063993 9.133616 4.235428 14 6 0 -1.255446 8.315259 4.392887 15 6 0 -1.255347 7.085051 3.484842 16 6 0 -1.424484 7.891933 5.821391 17 6 0 -2.169803 7.374120 8.069776 18 6 0 -0.875854 7.028288 7.794869 19 6 0 2.817534 4.523272 11.316933 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203006 6.285325 10.081246 22 6 0 0.691501 5.673555 10.937463 23 6 0 1.888504 5.153253 10.435210 24 6 0 2.174782 5.253267 9.071262 25 6 0 1.270570 5.864744 8.223005 26 6 0 0.188450 9.632093 2.808211 27 6 0 1.219076 9.180635 1.990392 28 6 0 1.312071 9.638368 0.689186 29 6 0 0.412574 10.539333 0.150880 30 6 0 -0.617433 11.000311 0.958858 31 6 0 -0.707418 10.540688 2.257247 32 1 0 4.028835 12.286870 4.998363 33 1 0 0.053867 12.812399 3.921365 34 1 0 1.008403 7.866697 5.325713 35 1 0 -2.084546 8.968649 4.122048 36 1 0 -2.727078 7.229995 8.978965 37 1 0 -1.115791 6.699092 10.485747 38 1 0 0.474503 5.601330 11.993163 39 1 0 3.099707 4.850769 8.684585 40 1 0 1.485504 5.937214 7.167403 41 1 0 1.940646 8.479193 2.377232 42 1 0 0.521419 10.872253 -0.870343 43 1 0 -1.345846 11.710592 0.596895 44 1 0 -0.908372 10.830179 5.203856 45 1 0 0.195557 9.918122 6.240521 46 1 0 -0.401547 6.452381 3.719452 47 1 0 -2.168117 6.509007 3.625458 48 1 0 -1.191339 7.382904 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650800 4.215839 4.781374 0.000000 5 N 5.380039 3.414393 5.618623 3.009331 0.000000 6 N 6.192376 4.683666 5.747276 3.118032 1.348478 7 N 7.487658 4.518322 5.757474 4.808692 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519855 9 N 9.329233 12.572965 13.232557 9.015958 10.429865 10 C 7.357302 5.147791 5.797539 4.234683 2.076073 11 C 6.301058 3.302318 5.621497 4.130555 1.343359 12 C 3.965806 2.907139 5.890826 2.415277 1.441416 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753629 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298888 17 C 1.712432 6.237493 9.477735 4.997958 5.947337 18 C 2.538716 6.272164 8.767037 4.106253 5.462214 19 C 8.172785 11.462216 12.324371 7.987084 9.424540 20 C 3.975968 7.545809 9.497688 4.781329 6.237369 21 C 4.689597 8.625911 10.863476 6.114812 7.253316 22 C 6.060854 9.842609 11.677609 6.992816 8.189347 23 C 6.749918 10.109847 11.270402 6.778951 8.243004 24 C 6.283565 9.211672 9.961839 5.607194 7.366539 25 C 4.971302 7.901889 9.003831 4.474265 6.315844 26 C 5.201641 2.364701 3.614795 2.347822 2.873779 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736387 3.611922 2.346460 4.927956 4.935727 30 C 6.827433 2.344307 3.601858 4.779091 4.378065 31 C 5.525199 1.356578 4.054270 3.667801 3.344506 32 H 8.274169 6.195294 6.191462 4.912751 3.114164 33 H 6.218865 2.663357 5.854364 4.667064 2.126339 34 H 4.151512 4.755545 5.716149 0.971719 3.434689 35 H 2.842293 2.356682 6.088511 3.347929 4.015140 36 H 2.443599 7.126581 10.551160 6.055248 6.847576 37 H 4.412083 8.637374 11.384253 6.628010 7.490623 38 H 6.755333 10.698777 12.728243 8.018065 9.043297 39 H 7.106304 9.653158 9.809854 5.776388 7.690928 40 H 4.913047 7.292594 7.985890 3.601540 5.789132 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760335 4.498581 2.585749 5.967349 5.895571 43 H 7.261587 2.556965 4.498578 5.743262 5.031811 44 H 3.697516 2.321898 6.404437 3.345359 2.051926 45 H 3.620809 3.891052 6.706745 2.572893 2.055824 46 H 4.226014 4.804992 5.412767 2.561887 5.209362 47 H 3.540325 4.577472 6.403789 3.900652 5.932791 48 H 4.648108 3.726061 4.680298 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840779 6.682902 0.000000 9 N 9.796246 12.006393 7.607506 0.000000 10 C 1.318768 1.356101 6.142724 10.849805 0.000000 11 C 2.201876 1.317602 5.759322 11.722293 2.081982 12 C 2.438211 3.586494 3.289145 9.915005 3.465775 13 C 3.204463 4.416961 2.956865 9.967431 4.226271 14 C 4.645908 5.819165 2.464153 10.010027 5.716709 15 C 5.695409 6.888138 3.133940 10.287105 6.729202 16 C 4.965317 6.461597 1.301107 8.866072 6.183434 17 C 6.448930 8.093903 2.300771 7.744609 7.703659 18 C 5.726573 7.611445 1.376270 6.844333 7.031911 19 C 8.870089 11.088782 6.465765 1.159165 9.978309 20 C 6.204462 8.280975 2.455569 5.378261 7.499944 21 C 7.201185 9.237256 3.728509 4.819447 8.454443 22 C 7.945712 10.063164 4.866931 3.500989 9.153919 23 C 7.816393 10.028641 5.071025 2.586543 8.995747 24 C 6.908072 9.155812 4.228954 3.502546 8.103913 25 C 6.044988 8.246315 2.849687 4.821681 7.312633 26 C 3.639734 4.166817 4.413381 11.320058 4.272187 27 C 4.019903 4.535690 5.173061 11.537778 4.481415 28 C 4.987084 4.958797 6.515459 12.863247 5.143165 29 C 5.577300 5.074911 7.181752 13.920878 5.598548 30 C 5.306218 4.737839 6.659899 13.749194 5.426172 31 C 4.388547 4.271633 5.337403 12.510636 4.784006 32 H 2.094071 2.144406 6.871430 10.871453 1.077299 33 H 3.224688 2.146234 6.090814 12.475515 3.139757 34 H 3.477465 5.394077 1.976846 8.150307 4.720839 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335397 8.952011 3.340207 7.704442 8.568979 37 H 7.587764 9.486890 4.073726 5.620265 8.821220 38 H 8.809272 10.877790 5.824970 3.481228 9.984898 39 H 7.095659 9.354137 4.862769 3.484677 8.225537 40 H 5.515274 7.699768 2.492518 5.633741 6.776285 41 H 3.965564 4.901122 4.926611 10.764113 4.542938 42 H 6.489416 5.761335 8.250321 14.929343 6.365855 43 H 6.061400 5.212357 7.413742 14.637419 6.087059 44 H 3.281490 3.902380 3.765408 10.639940 4.106206 45 H 2.609660 4.194216 2.692444 8.935583 3.808063 46 H 5.622642 7.067056 2.926161 9.532394 6.707713 47 H 6.655160 7.842923 3.442561 10.482123 7.720815 48 H 5.889246 6.796280 4.133901 11.228967 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434330 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864382 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056516 4.643603 4.773667 3.904012 4.684167 18 C 6.702763 4.262981 4.240912 3.657030 4.327074 19 C 10.731187 8.840038 8.887349 8.883172 9.191993 20 C 7.543054 5.242798 5.253156 4.913394 5.438848 21 C 8.522856 6.303620 6.508274 6.130717 6.727521 22 C 9.478051 7.376857 7.568557 7.321249 7.830971 23 C 9.563520 7.551208 7.590087 7.509486 7.869134 24 C 8.703776 6.694685 6.549643 6.559684 6.806564 25 C 7.658316 5.494591 5.295482 5.201499 5.506324 26 C 3.282511 2.527398 1.516877 2.515965 3.004962 27 C 4.006180 3.633793 2.525196 3.555856 3.570381 28 C 4.588020 4.769668 3.793192 4.696824 4.574577 29 C 4.606995 5.105485 4.333715 5.071826 5.082256 30 C 3.983282 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692179 4.707537 5.891274 34 H 4.685743 2.629670 1.919821 2.489253 3.020652 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922970 5.584521 5.823658 4.937166 5.689674 37 H 8.692467 6.476433 6.810674 6.305113 7.012925 38 H 10.300713 8.246721 8.533933 8.253625 8.808254 39 H 9.012182 7.143634 6.881376 7.027711 7.141137 40 H 7.121638 4.993622 4.564445 4.567915 4.731919 41 H 4.508362 3.890295 2.720843 3.782160 3.658524 42 H 5.430360 6.152464 5.413039 6.115313 6.038826 43 H 4.444123 5.043216 4.676256 5.093723 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175314 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815331 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266960 6.739079 27 C 4.829671 7.190752 6.535540 10.546586 7.370389 28 C 6.072751 8.468966 7.879738 11.890317 8.746484 29 C 6.522132 8.910453 8.509880 12.909592 9.522336 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716136 32 H 7.052059 8.484798 7.715511 10.082907 8.017582 33 H 5.477829 7.192281 7.023130 11.447354 8.015561 34 H 2.482996 4.227707 3.217154 7.095503 3.813921 35 H 2.117255 4.258444 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851553 5.052534 4.635229 2.666325 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675849 4.581718 2.143748 41 H 4.850897 7.107885 6.276032 9.815116 6.929832 42 H 7.579456 9.970223 9.581979 13.932387 10.590947 43 H 6.471762 8.679162 8.599749 13.561361 9.809288 44 H 3.046475 4.663588 4.600954 9.540920 5.745934 45 H 2.627859 3.925945 3.451819 7.858061 4.312715 46 H 2.745334 4.785567 4.143146 8.473823 5.016520 47 H 2.699555 4.527736 4.395860 9.378628 5.559742 48 H 3.427597 5.714347 5.376032 10.151429 6.476091 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015680 9.055816 9.006736 7.895912 6.684601 27 C 8.710170 9.624345 9.379920 8.153301 7.059976 28 C 10.087078 11.006000 10.743999 9.499083 8.426174 29 C 10.820707 11.836552 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413547 10.326475 9.094309 31 C 8.920622 10.049482 10.131255 9.093662 7.833719 32 H 8.930997 9.494558 9.221106 8.336521 7.697405 33 H 8.978464 10.029721 10.220498 9.389366 8.261622 34 H 5.155903 6.033410 5.851864 4.713767 3.531409 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151136 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094477 8.717546 7.434478 6.438743 42 H 11.895461 12.902700 12.743289 11.538723 10.407947 43 H 10.986014 12.145943 12.257738 11.220818 9.958772 44 H 6.703892 7.875570 8.210789 7.454167 6.206335 45 H 5.301625 6.350084 6.570042 5.804420 4.638509 46 H 6.367083 7.341730 7.213423 6.059473 4.839761 47 H 6.751955 7.895620 8.041577 7.077742 5.777291 48 H 7.782848 8.869990 8.853410 7.735762 6.466137 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156679 5.741461 6.295183 6.289725 33 H 3.372177 4.275053 4.701546 4.417246 3.537055 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235231 8.259375 9.530762 9.937012 9.109775 37 H 8.321543 9.153180 10.512205 11.130715 10.464725 38 H 10.034550 10.649941 12.032418 12.830720 12.332770 39 H 8.115925 8.191260 9.489107 10.602102 10.550870 40 H 5.859781 6.114917 7.462970 8.459449 8.282713 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433405 5.669408 6.125090 5.452344 46 H 3.359913 3.613784 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040384 3.797228 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744124 0.000000 33 H 2.917108 4.151684 0.000000 34 H 4.416984 5.363590 5.229082 0.000000 35 H 2.800941 7.010845 4.403124 3.497062 0.000000 36 H 7.760231 9.330570 8.029707 5.263597 5.198596 37 H 9.090260 9.370262 9.046089 5.701004 6.825396 38 H 10.980994 10.308101 10.831914 7.061999 8.935436 39 H 9.390423 8.351473 9.764884 4.975078 8.040532 40 H 7.078877 7.175751 7.736570 2.709678 5.586506 41 H 3.358035 5.072402 4.972017 3.152423 4.414309 42 H 3.376654 6.981749 5.190687 6.903740 5.944639 43 H 2.129093 6.970811 3.771641 6.532973 4.526658 44 H 2.967607 5.151717 2.549487 3.531444 2.453362 45 H 4.131516 4.674179 3.711523 2.388710 3.253966 46 H 4.352683 7.436743 6.379498 2.562874 3.053879 47 H 4.501121 8.583169 6.690107 3.850256 2.510663 48 H 3.199862 7.605603 5.764105 3.660770 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181138 8.846388 10.143855 7.368282 5.441926 42 H 10.992162 12.208869 13.901604 11.584580 9.481004 43 H 9.604303 11.088618 13.058012 11.499167 9.193477 44 H 5.524532 6.708746 8.680316 7.995843 5.790273 45 H 4.823577 5.486686 7.197596 6.331319 4.286105 46 H 5.803038 6.808359 8.363375 6.283032 3.964180 47 H 5.430681 6.943132 8.821893 7.489626 5.120671 48 H 6.718791 8.075276 9.859777 7.988851 5.621873 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650316 4.327086 47 H 4.724578 6.817899 6.074933 4.769783 4.903833 48 H 3.318900 5.105521 4.706290 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458258356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059852691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3388 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2533 470. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000071 0.000003544 0.000001052 2 9 0.000002095 0.000002985 0.000001371 3 9 -0.000001173 -0.000000820 -0.000000476 4 8 -0.000000437 -0.000000786 -0.000000282 5 7 0.000002666 -0.000000772 0.000000776 6 7 0.000002993 -0.000002450 -0.000000207 7 7 0.000004633 -0.000001841 0.000000695 8 7 -0.000000921 0.000000616 -0.000000021 9 7 -0.000002933 -0.000005544 -0.000002285 10 6 0.000004005 -0.000002636 0.000000083 11 6 0.000004322 -0.000000716 0.000000401 12 6 0.000002033 0.000000541 0.000000604 13 6 0.000000178 0.000000700 0.000000373 14 6 -0.000000450 0.000002230 0.000000456 15 6 -0.000002421 0.000002331 0.000000137 16 6 -0.000000850 0.000001883 0.000000519 17 6 -0.000000365 0.000002179 0.000000492 18 6 -0.000000943 0.000000799 0.000000112 19 6 -0.000002747 -0.000004337 -0.000001969 20 6 -0.000001421 -0.000000520 -0.000000514 21 6 -0.000000987 -0.000000591 -0.000000361 22 6 -0.000001549 -0.000001794 -0.000000898 23 6 -0.000002108 -0.000003178 -0.000001348 24 6 -0.000002662 -0.000003027 -0.000001642 25 6 -0.000002027 -0.000001907 -0.000001043 26 6 0.000000359 0.000000907 0.000000326 27 6 -0.000000428 -0.000000171 -0.000000003 28 6 -0.000000282 0.000000183 -0.000000307 29 6 0.000000529 0.000001310 0.000000558 30 6 0.000001291 0.000002283 0.000001136 31 6 0.000001232 0.000002073 0.000000696 32 1 0.000004218 -0.000004177 -0.000000238 33 1 0.000004553 0.000000817 0.000001292 34 1 -0.000000832 -0.000000715 -0.000000467 35 1 0.000000042 0.000003126 0.000000930 36 1 -0.000000291 0.000002563 0.000000723 37 1 -0.000000375 0.000000359 0.000000013 38 1 -0.000001166 -0.000001879 -0.000000799 39 1 -0.000003120 -0.000004081 -0.000001941 40 1 -0.000002415 -0.000001808 -0.000001054 41 1 -0.000001110 -0.000001035 -0.000000515 42 1 0.000000579 0.000001449 0.000000550 43 1 0.000002030 0.000003224 0.000001429 44 1 0.000002633 0.000001484 0.000001061 45 1 0.000001891 -0.000000092 0.000000377 46 1 -0.000002967 0.000001327 -0.000000295 47 1 -0.000002918 0.000003430 0.000000332 48 1 -0.000002315 0.000002531 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005544 RMS 0.000001878 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 0.000000054 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= 1.23D-11 DEPred=-1.55D-11 R=-7.90D-01 Trust test=-7.90D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.12720005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39730 0.60270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 0.00000 2.06921 A73 2.07443 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D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.216312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316045 9.186775 -0.080002 4 8 0 1.179734 8.318069 4.482419 5 7 0 1.080724 11.283614 4.984206 6 7 0 2.361058 11.070230 5.349728 7 7 0 2.169863 13.016210 4.216801 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011321 12.033611 10 6 0 2.970080 12.136232 4.868187 11 6 0 0.988193 12.440467 4.307638 12 6 0 0.046270 10.312484 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255329 7.085045 3.484848 16 6 0 -1.424481 7.891937 5.821393 17 6 0 -2.169792 7.374145 8.069786 18 6 0 -0.875849 7.028296 7.794872 19 6 0 2.817528 4.523243 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202986 6.285352 10.081250 22 6 0 0.691518 5.673572 10.937463 23 6 0 1.888501 5.153234 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990398 28 6 0 1.312080 9.638367 0.689190 29 6 0 0.412579 10.539323 0.150877 30 6 0 -0.617435 11.000298 0.958849 31 6 0 -0.707421 10.540680 2.257240 32 1 0 4.028813 12.286902 4.998398 33 1 0 0.053858 12.812394 3.921333 34 1 0 1.008404 7.866709 5.325721 35 1 0 -2.084546 8.968641 4.122042 36 1 0 -2.727064 7.230028 8.978978 37 1 0 -1.115755 6.699148 10.485758 38 1 0 0.474533 5.601368 11.993167 39 1 0 3.099672 4.850695 8.684563 40 1 0 1.485473 5.937157 7.167388 41 1 0 1.940657 8.479205 2.377245 42 1 0 0.521425 10.872240 -0.870346 43 1 0 -1.345851 11.710572 0.596880 44 1 0 -0.908387 10.830184 5.203847 45 1 0 0.195540 9.918135 6.240521 46 1 0 -0.401527 6.452382 3.719467 47 1 0 -2.168097 6.508995 3.625463 48 1 0 -1.191317 7.382892 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618626 3.009328 0.000000 6 N 6.192346 4.683675 5.747295 3.118035 1.348478 7 N 7.487634 4.518330 5.757470 4.808683 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519863 9 N 9.329232 12.572978 13.232545 9.015957 10.429890 10 C 7.357274 5.147802 5.797555 4.234681 2.076074 11 C 6.301038 3.302322 5.621485 4.130545 1.343359 12 C 3.965783 2.907140 5.890827 2.415277 1.441415 13 C 3.993297 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997951 5.947320 18 C 2.538716 6.272165 8.767032 4.106249 5.462212 19 C 8.172784 11.462227 12.324360 7.987082 9.424562 20 C 3.975968 7.545815 9.497681 4.781326 6.237375 21 C 4.689598 8.625909 10.863463 6.114799 7.253303 22 C 6.060854 9.842610 11.677595 6.992805 8.189343 23 C 6.749917 10.109856 11.270392 6.778949 8.243022 24 C 6.283563 9.211688 9.961836 5.607203 7.366578 25 C 4.971301 7.901904 9.003829 4.474276 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274139 6.195307 6.191487 4.912752 3.114164 33 H 6.218850 2.663354 5.854339 4.667051 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847555 37 H 4.412084 8.637364 11.384236 6.627990 7.490589 38 H 6.755334 10.698775 12.728226 8.018050 9.043281 39 H 7.106302 9.653180 9.809855 5.776406 7.690985 40 H 4.913044 7.292615 7.985896 3.601566 5.789189 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620780 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540349 4.577471 6.403788 3.900652 5.932791 48 H 4.648123 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796266 12.006421 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759331 11.722323 2.081982 12 C 2.438211 3.586493 3.289156 9.915026 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133929 10.287083 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448904 8.093886 2.300771 7.744608 7.703635 18 C 5.726563 7.611443 1.376269 6.844333 7.031903 19 C 8.870106 11.088807 6.465764 1.159165 9.978328 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201159 9.237241 3.728507 4.819447 8.454418 22 C 7.945695 10.063157 4.866929 3.500989 9.153903 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908112 9.155854 4.228953 3.502546 8.103955 25 C 6.045025 8.246353 2.849688 4.821681 7.312671 26 C 3.639747 4.166816 4.413383 11.320060 4.272196 27 C 4.019919 4.535686 5.173060 11.537773 4.481426 28 C 4.987103 4.958795 6.515457 12.863240 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598566 30 C 5.306234 4.737845 6.659901 13.749197 5.426189 31 C 4.388560 4.271638 5.337406 12.510642 4.784019 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090824 12.475548 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335365 8.951989 3.340207 7.704441 8.568948 37 H 7.587713 9.486853 4.073723 5.620265 8.821170 38 H 8.809241 10.877771 5.824968 3.481228 9.984866 39 H 7.095724 9.354201 4.862769 3.484676 8.225605 40 H 5.515340 7.699827 2.492519 5.633741 6.776350 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489436 5.761339 8.250320 14.929339 6.365874 43 H 6.061416 5.212366 7.413744 14.637425 6.087077 44 H 3.281489 3.902382 3.765421 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935610 3.808060 46 H 5.622645 7.067052 2.926145 9.532364 6.707715 47 H 6.655163 7.842921 3.442549 10.482096 7.720817 48 H 5.889253 6.796279 4.133892 11.228942 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731213 8.840058 8.887353 8.883169 9.191972 20 C 7.543064 5.242807 5.253157 4.913392 5.438836 21 C 8.522849 6.303613 6.508267 6.130714 6.727515 22 C 9.478052 7.376857 7.568552 7.321245 7.830960 23 C 9.563543 7.551226 7.590091 7.509482 7.869115 24 C 8.703817 6.694718 6.549655 6.559681 6.806538 25 C 7.658352 5.494623 5.295495 5.201497 5.506300 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077285 2.825529 3.692170 4.707533 5.891266 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922955 5.584505 5.823651 4.937167 5.689682 37 H 8.692440 6.476410 6.810658 6.305109 7.012926 38 H 10.300703 8.246713 8.533923 8.253622 8.808247 39 H 9.012239 7.143680 6.881395 7.027708 7.141106 40 H 7.121692 4.993671 4.564469 4.567913 4.731886 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522132 8.910450 8.509878 12.909590 9.522334 30 C 5.827312 8.131680 7.910423 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716138 32 H 7.052054 8.484770 7.715499 10.082923 8.017578 33 H 5.477829 7.192276 7.023137 11.447384 8.015576 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046476 4.663578 4.600959 9.540944 5.745947 45 H 2.627854 3.925926 3.451819 7.858086 4.312725 46 H 2.745332 4.785570 4.143137 8.473794 5.016503 47 H 2.699556 4.527747 4.395856 9.378602 5.559730 48 H 3.427598 5.714353 5.376027 10.151407 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710158 9.624335 9.379915 8.153304 7.059980 28 C 10.087068 11.005989 10.743994 9.499085 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386839 11.413550 10.326484 9.094317 31 C 8.920617 10.049480 10.131260 9.093673 7.833730 32 H 8.930965 9.494535 9.221117 8.336563 7.697442 33 H 8.978465 10.029730 10.220524 9.389406 8.261658 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094463 8.717537 7.434477 6.438744 42 H 11.895452 12.902692 12.743285 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703891 7.875576 8.210810 7.454201 6.206367 45 H 5.301617 6.350085 6.570064 5.804460 4.638549 46 H 6.367072 7.341714 7.213397 6.059439 4.839729 47 H 6.751953 7.895612 8.041555 7.077709 5.777259 48 H 7.782841 8.869979 8.853390 7.735736 6.466113 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156696 5.741485 6.295208 6.289747 33 H 3.372159 4.275031 4.701522 4.417224 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321528 9.153164 10.512190 11.130702 10.464713 38 H 10.034540 10.649926 12.032404 12.830709 12.332762 39 H 8.115940 8.191268 9.489114 10.602111 10.550884 40 H 5.859799 6.114930 7.462980 8.459460 8.282728 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744141 0.000000 33 H 2.917093 4.151684 0.000000 34 H 4.416984 5.363592 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330534 8.029701 5.263589 5.198598 37 H 9.090248 9.370203 9.046074 5.700985 6.825396 38 H 10.980988 10.308059 10.831915 7.061985 8.935436 39 H 9.390440 8.351545 9.764937 4.975094 8.040533 40 H 7.078895 7.175818 7.736619 2.709706 5.586506 41 H 3.358034 5.072416 4.971995 3.152420 4.414308 42 H 3.376654 6.981776 5.190665 6.903739 5.944638 43 H 2.129093 6.970834 3.771628 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253964 46 H 4.352684 7.436747 6.379488 2.562865 3.053879 47 H 4.501120 8.583173 6.690101 3.850250 2.510663 48 H 3.199862 7.605611 5.764094 3.660763 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846368 10.143837 7.368287 5.441936 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088607 13.058006 11.499182 9.193492 44 H 5.524520 6.708729 8.680314 7.995887 5.790317 45 H 4.823555 5.486658 7.197587 6.331372 4.286164 46 H 5.803043 6.808356 8.363362 6.282990 3.964137 47 H 5.430696 6.943143 8.821891 7.489582 5.120626 48 H 6.718799 8.075276 9.859768 7.988819 5.621842 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458488133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060082431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3049 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000101 0.000003436 0.000001007 2 9 0.000002070 0.000003011 0.000001361 3 9 -0.000001135 -0.000000826 -0.000000500 4 8 -0.000000555 -0.000000718 -0.000000336 5 7 0.000003058 -0.000000746 0.000000528 6 7 0.000002899 -0.000002328 -0.000000080 7 7 0.000004791 -0.000001800 0.000000595 8 7 -0.000001012 0.000000670 -0.000000015 9 7 -0.000002989 -0.000005477 -0.000002310 10 6 0.000003967 -0.000002880 0.000000061 11 6 0.000004159 -0.000000473 0.000000779 12 6 0.000002028 0.000000415 0.000000574 13 6 0.000000274 0.000000594 0.000000246 14 6 -0.000000604 0.000002146 0.000000477 15 6 -0.000002358 0.000002377 0.000000166 16 6 -0.000000591 0.000001899 0.000000484 17 6 -0.000000453 0.000002203 0.000000542 18 6 -0.000000904 0.000000792 -0.000000030 19 6 -0.000002604 -0.000004456 -0.000001873 20 6 -0.000001368 -0.000000560 -0.000000455 21 6 -0.000001040 -0.000000589 -0.000000441 22 6 -0.000001472 -0.000001854 -0.000000876 23 6 -0.000002180 -0.000003130 -0.000001432 24 6 -0.000002554 -0.000003074 -0.000001521 25 6 -0.000002149 -0.000001801 -0.000001044 26 6 0.000000408 0.000000860 0.000000334 27 6 -0.000000422 -0.000000114 -0.000000125 28 6 -0.000000309 0.000000103 -0.000000028 29 6 0.000000523 0.000001324 0.000000496 30 6 0.000001313 0.000002314 0.000000984 31 6 0.000001210 0.000002074 0.000000893 32 1 0.000004198 -0.000004159 -0.000000268 33 1 0.000004434 0.000000749 0.000001236 34 1 -0.000000820 -0.000000742 -0.000000408 35 1 0.000000056 0.000003161 0.000000937 36 1 -0.000000294 0.000002609 0.000000705 37 1 -0.000000388 0.000000337 0.000000008 38 1 -0.000001159 -0.000001901 -0.000000798 39 1 -0.000003139 -0.000004055 -0.000001920 40 1 -0.000002413 -0.000001781 -0.000001063 41 1 -0.000001115 -0.000001038 -0.000000561 42 1 0.000000560 0.000001464 0.000000548 43 1 0.000002033 0.000003236 0.000001423 44 1 0.000002554 0.000001519 0.000001034 45 1 0.000001881 -0.000000060 0.000000430 46 1 -0.000002984 0.000001309 -0.000000294 47 1 -0.000002956 0.000003391 0.000000322 48 1 -0.000002350 0.000002566 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005477 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.46D-11 DEPred=-2.22D-11 R=-6.57D-01 Trust test=-6.57D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.21711399D-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= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -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 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.397306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901370 8.099814 6.702078 2 9 0 -1.709359 11.024757 3.033195 3 9 0 2.316031 9.186772 -0.080012 4 8 0 1.179730 8.318054 4.482409 5 7 0 1.080738 11.283602 4.984204 6 7 0 2.361076 11.070207 5.349707 7 7 0 2.169876 13.016200 4.216804 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571162 4.011356 12.033627 10 6 0 2.970097 12.136211 4.868169 11 6 0 0.988204 12.440463 4.307651 12 6 0 0.046282 10.312474 5.238152 13 6 0 0.063993 9.133616 4.235428 14 6 0 -1.255445 8.315259 4.392887 15 6 0 -1.255345 7.085051 3.484843 16 6 0 -1.424484 7.891933 5.821392 17 6 0 -2.169802 7.374123 8.069778 18 6 0 -0.875854 7.028288 7.794869 19 6 0 2.817534 4.523270 11.316932 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203004 6.285327 10.081246 22 6 0 0.691502 5.673556 10.937463 23 6 0 1.888503 5.153252 10.435209 24 6 0 2.174780 5.253263 9.071261 25 6 0 1.270569 5.864741 8.223004 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219076 9.180635 1.990392 28 6 0 1.312071 9.638368 0.689186 29 6 0 0.412574 10.539332 0.150880 30 6 0 -0.617434 11.000310 0.958857 31 6 0 -0.707418 10.540687 2.257247 32 1 0 4.028833 12.286874 4.998366 33 1 0 0.053866 12.812399 3.921362 34 1 0 1.008402 7.866698 5.325714 35 1 0 -2.084546 8.968649 4.122048 36 1 0 -2.727077 7.229999 8.978966 37 1 0 -1.115788 6.699096 10.485747 38 1 0 0.474505 5.601332 11.993163 39 1 0 3.099704 4.850763 8.684583 40 1 0 1.485501 5.937209 7.167402 41 1 0 1.940646 8.479194 2.377233 42 1 0 0.521419 10.872252 -0.870343 43 1 0 -1.345846 11.710590 0.596894 44 1 0 -0.908373 10.830179 5.203856 45 1 0 0.195556 9.918123 6.240521 46 1 0 -0.401544 6.452382 3.719454 47 1 0 -2.168115 6.509005 3.625459 48 1 0 -1.191336 7.382902 2.439831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841166 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650800 4.215839 4.781374 0.000000 5 N 5.380036 3.414393 5.618623 3.009331 0.000000 6 N 6.192373 4.683666 5.747278 3.118033 1.348478 7 N 7.487655 4.518322 5.757474 4.808691 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519856 9 N 9.329232 12.572966 13.232556 9.015958 10.429867 10 C 7.357299 5.147792 5.797541 4.234683 2.076074 11 C 6.301056 3.302318 5.621495 4.130554 1.343359 12 C 3.965804 2.907139 5.890827 2.415277 1.441416 13 C 3.993306 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823411 15 C 3.753631 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298888 17 C 1.712432 6.237492 9.477735 4.997957 5.947336 18 C 2.538716 6.272164 8.767036 4.106252 5.462214 19 C 8.172785 11.462216 12.324370 7.987083 9.424542 20 C 3.975968 7.545810 9.497687 4.781328 6.237369 21 C 4.689597 8.625911 10.863475 6.114811 7.253316 22 C 6.060853 9.842609 11.677608 6.992815 8.189347 23 C 6.749918 10.109847 11.270401 6.778950 8.243005 24 C 6.283565 9.211673 9.961839 5.607194 7.366542 25 C 4.971302 7.901890 9.003831 4.474266 6.315847 26 C 5.201641 2.364701 3.614795 2.347822 2.873779 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736387 3.611922 2.346460 4.927956 4.935728 30 C 6.827432 2.344307 3.601858 4.779091 4.378066 31 C 5.525198 1.356578 4.054270 3.667802 3.344506 32 H 8.274166 6.195295 6.191466 4.912752 3.114164 33 H 6.218863 2.663356 5.854362 4.667063 2.126339 34 H 4.151511 4.755545 5.716149 0.971719 3.434690 35 H 2.842293 2.356682 6.088511 3.347929 4.015140 36 H 2.443599 7.126580 10.551160 6.055248 6.847574 37 H 4.412082 8.637373 11.384252 6.628009 7.490621 38 H 6.755333 10.698777 12.728242 8.018064 9.043296 39 H 7.106304 9.653159 9.809854 5.776389 7.690932 40 H 4.913047 7.292595 7.985890 3.601542 5.789136 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261586 2.556965 4.498578 5.743262 5.031811 44 H 3.697513 2.321898 6.404438 3.345359 2.051926 45 H 3.620806 3.891052 6.706745 2.572892 2.055824 46 H 4.226015 4.804992 5.412767 2.561886 5.209361 47 H 3.540328 4.577472 6.403789 3.900652 5.932791 48 H 4.648110 3.726062 4.680297 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682903 0.000000 9 N 9.796248 12.006396 7.607505 0.000000 10 C 1.318768 1.356101 6.142725 10.849808 0.000000 11 C 2.201876 1.317602 5.759323 11.722296 2.081982 12 C 2.438211 3.586494 3.289146 9.915006 3.465775 13 C 3.204463 4.416961 2.956865 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716710 15 C 5.695409 6.888137 3.133939 10.287103 6.729202 16 C 4.965316 6.461597 1.301107 8.866071 6.183434 17 C 6.448928 8.093902 2.300771 7.744609 7.703657 18 C 5.726573 7.611445 1.376269 6.844333 7.031911 19 C 8.870091 11.088785 6.465765 1.159165 9.978311 20 C 6.204462 8.280976 2.455568 5.378261 7.499944 21 C 7.201184 9.237256 3.728509 4.819447 8.454442 22 C 7.945712 10.063164 4.866931 3.500989 9.153919 23 C 7.816394 10.028644 5.071024 2.586543 8.995749 24 C 6.908075 9.155816 4.228953 3.502546 8.103917 25 C 6.044992 8.246318 2.849687 4.821681 7.312636 26 C 3.639735 4.166817 4.413381 11.320058 4.272188 27 C 4.019905 4.535690 5.173061 11.537778 4.481417 28 C 4.987086 4.958797 6.515459 12.863246 5.143167 29 C 5.577301 5.074911 7.181752 13.920878 5.598550 30 C 5.306219 4.737839 6.659899 13.749194 5.426174 31 C 4.388548 4.271633 5.337403 12.510636 4.784007 32 H 2.094071 2.144406 6.871431 10.871455 1.077299 33 H 3.224688 2.146233 6.090815 12.475518 3.139757 34 H 3.477466 5.394078 1.976846 8.150307 4.720840 35 H 5.068259 5.872968 3.315120 10.915808 6.011619 36 H 7.335395 8.952008 3.340207 7.704442 8.568976 37 H 7.587760 9.486888 4.073726 5.620265 8.821216 38 H 8.809271 10.877789 5.824970 3.481228 9.984896 39 H 7.095664 9.354143 4.862768 3.484677 8.225543 40 H 5.515280 7.699773 2.492518 5.633741 6.776291 41 H 3.965565 4.901121 4.926611 10.764112 4.542939 42 H 6.489417 5.761335 8.250321 14.929342 6.365857 43 H 6.061401 5.212357 7.413743 14.637419 6.087060 44 H 3.281490 3.902380 3.765409 10.639941 4.106206 45 H 2.609659 4.194216 2.692445 8.935585 3.808062 46 H 5.622642 7.067055 2.926158 9.532390 6.707714 47 H 6.655160 7.842923 3.442560 10.482120 7.720815 48 H 5.889246 6.796280 4.133900 11.228964 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056515 4.643602 4.773666 3.904012 4.684167 18 C 6.702763 4.262981 4.240912 3.657029 4.327073 19 C 10.731189 8.840039 8.887349 8.883172 9.191990 20 C 7.543055 5.242799 5.253156 4.913394 5.438846 21 C 8.522856 6.303619 6.508274 6.130717 6.727519 22 C 9.478052 7.376857 7.568557 7.321248 7.830969 23 C 9.563523 7.551209 7.590087 7.509485 7.869131 24 C 8.703780 6.694688 6.549644 6.559683 6.806561 25 C 7.658319 5.494593 5.295482 5.201498 5.506321 26 C 3.282509 2.527398 1.516877 2.515965 3.004962 27 C 4.006178 3.633793 2.525196 3.555856 3.570380 28 C 4.588018 4.769668 3.793192 4.696824 4.574577 29 C 4.606994 5.105485 4.333715 5.071826 5.082256 30 C 3.983281 4.384746 3.832076 4.405578 4.702849 31 C 3.269318 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692178 4.707536 5.891273 34 H 4.685743 2.629670 1.919821 2.489253 3.020651 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922969 5.584520 5.823657 4.937166 5.689675 37 H 8.692466 6.476432 6.810673 6.305112 7.012924 38 H 10.300713 8.246721 8.533932 8.253625 8.808253 39 H 9.012187 7.143638 6.881377 7.027710 7.141134 40 H 7.121642 4.993626 4.564446 4.567914 4.731915 41 H 4.508360 3.890295 2.720843 3.782160 3.658524 42 H 5.430358 6.152464 5.413039 6.115312 6.038827 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175313 4.172207 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520773 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266960 6.739079 27 C 4.829671 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468966 7.879737 11.890317 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716136 32 H 7.052059 8.484796 7.715510 10.082910 8.017582 33 H 5.477829 7.192280 7.023131 11.447357 8.015563 34 H 2.482996 4.227706 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107885 6.276032 9.815115 6.929831 42 H 7.579456 9.970222 9.581979 13.932386 10.590947 43 H 6.471762 8.679161 8.599749 13.561361 9.809288 44 H 3.046475 4.663586 4.600954 9.540922 5.745935 45 H 2.627859 3.925944 3.451820 7.858063 4.312716 46 H 2.745333 4.785567 4.143144 8.473819 5.016518 47 H 2.699555 4.527737 4.395859 9.378625 5.559740 48 H 3.427597 5.714348 5.376031 10.151426 6.476089 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710169 9.624345 9.379919 8.153301 7.059976 28 C 10.087077 11.005999 10.743999 9.499083 8.426174 29 C 10.820706 11.836552 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413547 10.326475 9.094309 31 C 8.920621 10.049482 10.131255 9.093663 7.833720 32 H 8.930995 9.494557 9.221108 8.336525 7.697409 33 H 8.978464 10.029722 10.220501 9.389370 8.261625 34 H 5.155903 6.033409 5.851864 4.713767 3.531410 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292171 9.094476 8.717545 7.434477 6.438743 42 H 11.895460 12.902699 12.743288 11.538723 10.407947 43 H 10.986014 12.145943 12.257739 11.220819 9.958772 44 H 6.703891 7.875570 8.210790 7.454169 6.206337 45 H 5.301625 6.350084 6.570044 5.804423 4.638512 46 H 6.367081 7.341728 7.213420 6.059469 4.839757 47 H 6.751954 7.895618 8.041575 7.077739 5.777287 48 H 7.782846 8.869988 8.853408 7.735758 6.466134 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156858 5.156681 5.741464 6.295185 6.289728 33 H 3.372175 4.275051 4.701543 4.417243 3.537053 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035572 36 H 7.235231 8.259375 9.530761 9.937012 9.109774 37 H 8.321542 9.153179 10.512204 11.130714 10.464723 38 H 10.034550 10.649940 12.032417 12.830719 12.332769 39 H 8.115926 8.191260 9.489108 10.602103 10.550871 40 H 5.859782 6.114918 7.462971 8.459450 8.282714 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525061 5.914067 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744126 0.000000 33 H 2.917106 4.151684 0.000000 34 H 4.416984 5.363591 5.229082 0.000000 35 H 2.800940 7.010846 4.403123 3.497061 0.000000 36 H 7.760231 9.330567 8.029707 5.263596 5.198596 37 H 9.090259 9.370258 9.046089 5.701002 6.825396 38 H 10.980994 10.308098 10.831915 7.061997 8.935436 39 H 9.390424 8.351480 9.764888 4.975079 8.040532 40 H 7.078879 7.175757 7.736574 2.709680 5.586506 41 H 3.358034 5.072405 4.972015 3.152422 4.414308 42 H 3.376654 6.981752 5.190685 6.903740 5.944638 43 H 2.129093 6.970813 3.771639 6.532972 4.526658 44 H 2.967607 5.151717 2.549488 3.531444 2.453363 45 H 4.131516 4.674178 3.711524 2.388710 3.253966 46 H 4.352683 7.436744 6.379497 2.562871 3.053879 47 H 4.501121 8.583170 6.690106 3.850254 2.510663 48 H 3.199862 7.605604 5.764104 3.660769 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181137 8.846386 10.143853 7.368282 5.441926 42 H 10.992162 12.208868 13.901603 11.584580 9.481004 43 H 9.604303 11.088617 13.058011 11.499168 9.193478 44 H 5.524531 6.708744 8.680315 7.995846 5.790276 45 H 4.823575 5.486684 7.197595 6.331322 4.286110 46 H 5.803038 6.808358 8.363373 6.283027 3.964175 47 H 5.430682 6.943132 8.821892 7.489621 5.120666 48 H 6.718792 8.075275 9.859775 7.988847 5.621869 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327085 47 H 4.724577 6.817899 6.074933 4.769783 4.903832 48 H 3.318899 5.105521 4.706291 4.427598 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458538239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060132563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3452 3310. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2006 992. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000054 0.000003462 0.000001018 2 9 0.000002113 0.000002970 0.000001342 3 9 -0.000001118 -0.000000837 -0.000000508 4 8 -0.000000491 -0.000000764 -0.000000299 5 7 0.000002709 -0.000000702 0.000000589 6 7 0.000002930 -0.000002439 -0.000000054 7 7 0.000004639 -0.000001852 0.000000612 8 7 -0.000000949 0.000000634 -0.000000142 9 7 -0.000002982 -0.000005511 -0.000002319 10 6 0.000004066 -0.000002656 0.000000045 11 6 0.000004271 -0.000000666 0.000000612 12 6 0.000002052 0.000000499 0.000000584 13 6 0.000000186 0.000000718 0.000000284 14 6 -0.000000521 0.000002201 0.000000496 15 6 -0.000002408 0.000002338 0.000000138 16 6 -0.000000871 0.000002006 0.000000357 17 6 -0.000000415 0.000002223 0.000000524 18 6 -0.000001000 0.000000756 0.000000262 19 6 -0.000002497 -0.000004505 -0.000001758 20 6 -0.000001399 -0.000000537 -0.000000502 21 6 -0.000000988 -0.000000580 -0.000000394 22 6 -0.000001637 -0.000001751 -0.000000831 23 6 -0.000002239 -0.000003105 -0.000001423 24 6 -0.000002585 -0.000003055 -0.000001746 25 6 -0.000002103 -0.000001863 -0.000001038 26 6 0.000000299 0.000000946 0.000000314 27 6 -0.000000484 -0.000000128 0.000000028 28 6 -0.000000303 0.000000181 -0.000000239 29 6 0.000000482 0.000001338 0.000000542 30 6 0.000001286 0.000002263 0.000001160 31 6 0.000001316 0.000002016 0.000000762 32 1 0.000004221 -0.000004178 -0.000000235 33 1 0.000004550 0.000000772 0.000001270 34 1 -0.000000797 -0.000000740 -0.000000439 35 1 0.000000074 0.000003100 0.000000956 36 1 -0.000000279 0.000002581 0.000000708 37 1 -0.000000366 0.000000368 0.000000020 38 1 -0.000001136 -0.000001883 -0.000000795 39 1 -0.000003113 -0.000004107 -0.000001924 40 1 -0.000002409 -0.000001815 -0.000001083 41 1 -0.000001082 -0.000001052 -0.000000530 42 1 0.000000579 0.000001449 0.000000547 43 1 0.000002037 0.000003221 0.000001414 44 1 0.000002647 0.000001481 0.000001063 45 1 0.000001884 -0.000000064 0.000000385 46 1 -0.000002974 0.000001312 -0.000000301 47 1 -0.000002923 0.000003418 0.000000325 48 1 -0.000002326 0.000002538 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005511 RMS 0.000001877 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 0.000000060 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.87D-11 DEPred=-4.40D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.80572158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20564 0.79436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 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0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.356746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099833 6.702085 2 9 0 -1.709365 11.024749 3.033185 3 9 0 2.316041 9.186774 -0.080005 4 8 0 1.179733 8.318066 4.482416 5 7 0 1.080727 11.283611 4.984205 6 7 0 2.361062 11.070225 5.349723 7 7 0 2.169866 13.016207 4.216802 8 7 0 -0.477957 7.325377 6.511306 9 7 0 3.571157 4.011329 12.033614 10 6 0 2.970083 12.136227 4.868183 11 6 0 0.988195 12.440466 4.307640 12 6 0 0.046272 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255333 7.085046 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169794 7.374140 8.069784 18 6 0 -0.875850 7.028294 7.794871 19 6 0 2.817530 4.523249 11.316922 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202990 6.285346 10.081249 22 6 0 0.691514 5.673568 10.937463 23 6 0 1.888501 5.153238 10.435203 24 6 0 2.174766 5.253230 9.071250 25 6 0 1.270556 5.864714 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312078 9.638368 0.689189 29 6 0 0.412578 10.539326 0.150878 30 6 0 -0.617435 11.000301 0.958851 31 6 0 -0.707420 10.540681 2.257242 32 1 0 4.028818 12.286896 4.998391 33 1 0 0.053860 12.812395 3.921339 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084546 8.968642 4.122043 36 1 0 -2.727066 7.230022 8.978975 37 1 0 -1.115762 6.699136 10.485755 38 1 0 0.474527 5.601360 11.993166 39 1 0 3.099679 4.850710 8.684567 40 1 0 1.485479 5.937168 7.167391 41 1 0 1.940654 8.479202 2.377242 42 1 0 0.521423 10.872243 -0.870346 43 1 0 -1.345850 11.710576 0.596884 44 1 0 -0.908384 10.830183 5.203849 45 1 0 0.195544 9.918132 6.240521 46 1 0 -0.401530 6.452382 3.719465 47 1 0 -2.168101 6.508997 3.625462 48 1 0 -1.191321 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380018 3.414397 5.618625 3.009328 0.000000 6 N 6.192352 4.683673 5.747291 3.118034 1.348478 7 N 7.487638 4.518328 5.757471 4.808685 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519862 9 N 9.329232 12.572975 13.232547 9.015957 10.429885 10 C 7.357279 5.147800 5.797552 4.234682 2.076074 11 C 6.301041 3.302321 5.621487 4.130547 1.343359 12 C 3.965788 2.907140 5.890827 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753642 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477733 4.997953 5.947323 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172784 11.462224 12.324362 7.987082 9.424558 20 C 3.975968 7.545813 9.497683 4.781326 6.237374 21 C 4.689598 8.625909 10.863466 6.114802 7.253306 22 C 6.060854 9.842610 11.677598 6.992807 8.189343 23 C 6.749917 10.109854 11.270394 6.778949 8.243018 24 C 6.283564 9.211685 9.961836 5.607201 7.366570 25 C 4.971301 7.901901 9.003830 4.474273 6.315873 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274145 6.195304 6.191483 4.912752 3.114164 33 H 6.218853 2.663355 5.854344 4.667054 2.126339 34 H 4.151506 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126576 10.551158 6.055242 6.847559 37 H 4.412084 8.637366 11.384239 6.627994 7.490596 38 H 6.755334 10.698775 12.728230 8.018053 9.043284 39 H 7.106302 9.653175 9.809855 5.776402 7.690973 40 H 4.913044 7.292610 7.985895 3.601561 5.789178 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031816 44 H 3.697498 2.321898 6.404437 3.345359 2.051927 45 H 3.620785 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412769 2.561887 5.209360 47 H 3.540345 4.577471 6.403788 3.900652 5.932791 48 H 4.648120 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006415 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722317 2.081982 12 C 2.438211 3.586494 3.289154 9.915022 3.465775 13 C 3.204467 4.416959 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695412 6.888136 3.133931 10.287087 6.729204 16 C 4.965313 6.461594 1.301107 8.866071 6.183431 17 C 6.448909 8.093889 2.300771 7.744609 7.703640 18 C 5.726565 7.611443 1.376269 6.844333 7.031905 19 C 8.870103 11.088802 6.465764 1.159165 9.978324 20 C 6.204461 8.280980 2.455568 5.378261 7.499944 21 C 7.201164 9.237244 3.728508 4.819447 8.454423 22 C 7.945699 10.063158 4.866930 3.500989 9.153906 23 C 7.816403 10.028657 5.071024 2.586543 8.995758 24 C 6.908104 9.155846 4.228953 3.502546 8.103947 25 C 6.045018 8.246345 2.849687 4.821681 7.312663 26 C 3.639744 4.166816 4.413382 11.320059 4.272194 27 C 4.019916 4.535687 5.173060 11.537774 4.481424 28 C 4.987099 4.958796 6.515458 12.863241 5.143178 29 C 5.577315 5.074913 7.181752 13.920876 5.598563 30 C 5.306231 4.737844 6.659900 13.749197 5.426186 31 C 4.388558 4.271637 5.337405 12.510640 4.784017 32 H 2.094071 2.144406 6.871433 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475542 3.139757 34 H 3.477469 5.394076 1.976846 8.150306 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335372 8.951993 3.340207 7.704441 8.568954 37 H 7.587723 9.486860 4.073724 5.620265 8.821180 38 H 8.809247 10.877774 5.824968 3.481229 9.984872 39 H 7.095710 9.354188 4.862769 3.484676 8.225591 40 H 5.515327 7.699815 2.492519 5.633741 6.776337 41 H 3.965574 4.901115 4.926608 10.764105 4.542944 42 H 6.489431 5.761338 8.250321 14.929340 6.365870 43 H 6.061413 5.212364 7.413744 14.637423 6.087073 44 H 3.281489 3.902382 3.765418 10.639960 4.106206 45 H 2.609656 4.194217 2.692454 8.935604 3.808061 46 H 5.622645 7.067052 2.926147 9.532369 6.707715 47 H 6.655162 7.842922 3.442551 10.482102 7.720817 48 H 5.889251 6.796279 4.133893 11.228947 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056506 4.643592 4.773662 3.904013 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731208 8.840054 8.887352 8.883169 9.191976 20 C 7.543062 5.242805 5.253156 4.913392 5.438838 21 C 8.522850 6.303614 6.508268 6.130715 6.727516 22 C 9.478052 7.376857 7.568553 7.321246 7.830962 23 C 9.563538 7.551222 7.590090 7.509483 7.869118 24 C 8.703808 6.694711 6.549653 6.559681 6.806543 25 C 7.658345 5.494616 5.295492 5.201497 5.506304 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633793 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077285 2.825529 3.692172 4.707533 5.891267 34 H 4.685741 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922958 5.584508 5.823652 4.937167 5.689680 37 H 8.692445 6.476414 6.810661 6.305109 7.012925 38 H 10.300705 8.246715 8.533925 8.253622 8.808248 39 H 9.012227 7.143670 6.881391 7.027709 7.141111 40 H 7.121681 4.993661 4.564464 4.567913 4.731892 41 H 4.508350 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052055 8.484775 7.715501 10.082920 8.017579 33 H 5.477829 7.192277 7.023135 11.447378 8.015573 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850897 7.107882 6.276028 9.815109 6.929827 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561365 9.809290 44 H 3.046475 4.663579 4.600958 9.540939 5.745944 45 H 2.627855 3.925930 3.451819 7.858080 4.312723 46 H 2.745332 4.785569 4.143138 8.473799 5.016506 47 H 2.699556 4.527745 4.395856 9.378607 5.559732 48 H 3.427598 5.714352 5.376028 10.151411 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055811 9.006737 7.895919 6.684608 27 C 8.710161 9.624337 9.379916 8.153303 7.059979 28 C 10.087070 11.005991 10.743995 9.499084 8.426176 29 C 10.820700 11.836546 11.702804 10.517659 9.367349 30 C 10.277194 11.386840 11.413549 10.326482 9.094315 31 C 8.920618 10.049480 10.131258 9.093670 7.833728 32 H 8.930971 9.494539 9.221115 8.336555 7.697435 33 H 8.978465 10.029728 10.220519 9.389398 8.261650 34 H 5.155894 6.033402 5.851863 4.713773 3.531418 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286226 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292161 9.094466 8.717539 7.434477 6.438744 42 H 11.895454 12.902693 12.743286 11.538725 10.407949 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703891 7.875575 8.210806 7.454194 6.206360 45 H 5.301618 6.350085 6.570059 5.804452 4.638540 46 H 6.367073 7.341716 7.213401 6.059445 4.839734 47 H 6.751953 7.895613 8.041559 7.077715 5.777265 48 H 7.782842 8.869980 8.853394 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156693 5.741481 6.295203 6.289743 33 H 3.372163 4.275036 4.701526 4.417228 3.537040 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321531 9.153167 10.512193 11.130704 10.464715 38 H 10.034542 10.649929 12.032407 12.830711 12.332763 39 H 8.115937 8.191266 9.489112 10.602109 10.550881 40 H 5.859795 6.114927 7.462978 8.459458 8.282725 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744138 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330541 8.029702 5.263590 5.198598 37 H 9.090250 9.370215 9.046077 5.700989 6.825396 38 H 10.980989 10.308068 10.831915 7.061988 8.935436 39 H 9.390436 8.351530 9.764926 4.975091 8.040533 40 H 7.078891 7.175805 7.736609 2.709700 5.586506 41 H 3.358034 5.072414 4.972000 3.152421 4.414308 42 H 3.376654 6.981771 5.190669 6.903739 5.944638 43 H 2.129093 6.970829 3.771630 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388714 3.253965 46 H 4.352684 7.436746 6.379490 2.562866 3.053879 47 H 4.501121 8.583172 6.690102 3.850250 2.510663 48 H 3.199863 7.605609 5.764097 3.660763 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846372 10.143841 7.368286 5.441934 42 H 10.992160 12.208858 13.901595 11.584585 9.481011 43 H 9.604300 11.088609 13.058007 11.499179 9.193488 44 H 5.524522 6.708732 8.680314 7.995878 5.790308 45 H 4.823559 5.486663 7.197589 6.331361 4.286152 46 H 5.803042 6.808356 8.363364 6.282998 3.964145 47 H 5.430693 6.943140 8.821891 7.489591 5.120634 48 H 6.718798 8.075275 9.859770 7.988824 5.621847 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458619969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060214270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000006 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000124 0.000003435 0.000001001 2 9 0.000002048 0.000003019 0.000001378 3 9 -0.000001165 -0.000000813 -0.000000472 4 8 -0.000000561 -0.000000733 -0.000000339 5 7 0.000003055 -0.000000792 0.000000530 6 7 0.000002941 -0.000002306 -0.000000045 7 7 0.000004793 -0.000001780 0.000000569 8 7 -0.000001045 0.000000655 0.000000019 9 7 -0.000002991 -0.000005484 -0.000002311 10 6 0.000003949 -0.000002930 0.000000069 11 6 0.000004138 -0.000000422 0.000000773 12 6 0.000001992 0.000000409 0.000000577 13 6 0.000000289 0.000000623 0.000000302 14 6 -0.000000593 0.000002129 0.000000456 15 6 -0.000002338 0.000002354 0.000000161 16 6 -0.000000558 0.000001923 0.000000481 17 6 -0.000000416 0.000002202 0.000000564 18 6 -0.000000901 0.000000801 -0.000000072 19 6 -0.000002581 -0.000004466 -0.000001855 20 6 -0.000001376 -0.000000556 -0.000000476 21 6 -0.000001017 -0.000000598 -0.000000428 22 6 -0.000001480 -0.000001848 -0.000000856 23 6 -0.000002215 -0.000003106 -0.000001448 24 6 -0.000002558 -0.000003070 -0.000001554 25 6 -0.000002146 -0.000001812 -0.000001022 26 6 0.000000414 0.000000834 0.000000363 27 6 -0.000000393 -0.000000118 -0.000000169 28 6 -0.000000325 0.000000132 -0.000000069 29 6 0.000000543 0.000001293 0.000000524 30 6 0.000001347 0.000002306 0.000000937 31 6 0.000001198 0.000002096 0.000000878 32 1 0.000004203 -0.000004161 -0.000000268 33 1 0.000004428 0.000000749 0.000001228 34 1 -0.000000814 -0.000000736 -0.000000416 35 1 0.000000043 0.000003169 0.000000937 36 1 -0.000000301 0.000002607 0.000000703 37 1 -0.000000394 0.000000340 0.000000014 38 1 -0.000001152 -0.000001904 -0.000000812 39 1 -0.000003142 -0.000004057 -0.000001910 40 1 -0.000002411 -0.000001784 -0.000001062 41 1 -0.000001116 -0.000001041 -0.000000553 42 1 0.000000557 0.000001460 0.000000566 43 1 0.000002027 0.000003240 0.000001423 44 1 0.000002577 0.000001511 0.000001038 45 1 0.000001881 -0.000000050 0.000000409 46 1 -0.000002995 0.000001318 -0.000000296 47 1 -0.000002963 0.000003391 0.000000325 48 1 -0.000002350 0.000002571 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005484 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 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= -7.73D-12 DEPred=-2.36D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.82570660D-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: 0.84757 0.15243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 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2.07443 -0.00000 -0.00000 0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D2 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 -0.00000 0.00000 -0.00000 1.22531 D6 -0.87094 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.932517D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099830 6.702084 2 9 0 -1.709364 11.024751 3.033187 3 9 0 2.316039 9.186773 -0.080006 4 8 0 1.179732 8.318064 4.482416 5 7 0 1.080729 11.283610 4.984205 6 7 0 2.361064 11.070223 5.349721 7 7 0 2.169868 13.016206 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011332 12.033616 10 6 0 2.970086 12.136225 4.868181 11 6 0 0.988197 12.440465 4.307641 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255443 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374137 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817530 4.523251 11.316924 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202993 6.285342 10.081249 22 6 0 0.691512 5.673565 10.937463 23 6 0 1.888502 5.153239 10.435203 24 6 0 2.174769 5.253236 9.071251 25 6 0 1.270559 5.864719 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617434 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028820 12.286893 4.998387 33 1 0 0.053862 12.812395 3.921341 34 1 0 1.008403 7.866705 5.325718 35 1 0 -2.084546 8.968644 4.122044 36 1 0 -2.727068 7.230018 8.978974 37 1 0 -1.115767 6.699128 10.485754 38 1 0 0.474522 5.601353 11.993166 39 1 0 3.099683 4.850719 8.684569 40 1 0 1.485483 5.937176 7.167393 41 1 0 1.940653 8.479201 2.377241 42 1 0 0.521423 10.872243 -0.870345 43 1 0 -1.345849 11.710578 0.596885 44 1 0 -0.908382 10.830183 5.203850 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401532 6.452382 3.719464 47 1 0 -2.168103 6.508999 3.625462 48 1 0 -1.191323 7.382895 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380021 3.414396 5.618625 3.009328 0.000000 6 N 6.192355 4.683672 5.747290 3.118034 1.348478 7 N 7.487641 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429883 10 C 7.357282 5.147799 5.797551 4.234682 2.076074 11 C 6.301044 3.302320 5.621488 4.130547 1.343359 12 C 3.965790 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753640 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997953 5.947325 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172785 11.462224 12.324363 7.987083 9.424556 20 C 3.975968 7.545813 9.497683 4.781326 6.237374 21 C 4.689597 8.625910 10.863467 6.114803 7.253308 22 C 6.060854 9.842610 11.677600 6.992808 8.189345 23 C 6.749918 10.109854 11.270395 6.778949 8.243017 24 C 6.283564 9.211683 9.961836 5.607199 7.366566 25 C 4.971301 7.901899 9.003829 4.474272 6.315868 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525194 1.356578 4.054270 3.667802 3.344510 32 H 8.274148 6.195303 6.191481 4.912752 3.114164 33 H 6.218855 2.663355 5.854346 4.667055 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847562 37 H 4.412083 8.637368 11.384241 6.627997 7.490602 38 H 6.755334 10.698777 12.728232 8.018055 9.043288 39 H 7.106303 9.653172 9.809854 5.776399 7.690966 40 H 4.913045 7.292608 7.985893 3.601557 5.789170 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031815 44 H 3.697501 2.321898 6.404438 3.345359 2.051926 45 H 3.620789 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540342 4.577471 6.403788 3.900652 5.932791 48 H 4.648119 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796260 12.006413 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849822 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586494 3.289153 9.915020 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695412 6.888136 3.133932 10.287089 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093892 2.300771 7.744609 7.703643 18 C 5.726567 7.611444 1.376269 6.844333 7.031906 19 C 8.870102 11.088800 6.465764 1.159165 9.978323 20 C 6.204462 8.280980 2.455568 5.378261 7.499944 21 C 7.201168 9.237248 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500990 9.153909 23 C 7.816402 10.028656 5.071024 2.586543 8.995757 24 C 6.908099 9.155841 4.228953 3.502546 8.103942 25 C 6.045013 8.246341 2.849687 4.821681 7.312658 26 C 3.639743 4.166816 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537774 4.481423 28 C 4.987098 4.958796 6.515458 12.863242 5.143176 29 C 5.577313 5.074913 7.181752 13.920876 5.598561 30 C 5.306230 4.737843 6.659900 13.749196 5.426184 31 C 4.388557 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144406 6.871433 10.871467 1.077299 33 H 3.224688 2.146233 6.090822 12.475539 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335375 8.951996 3.340207 7.704441 8.568958 37 H 7.587731 9.486867 4.073724 5.620265 8.821187 38 H 8.809252 10.877779 5.824969 3.481229 9.984878 39 H 7.095702 9.354180 4.862768 3.484676 8.225583 40 H 5.515318 7.699808 2.492519 5.633741 6.776328 41 H 3.965573 4.901116 4.926609 10.764105 4.542944 42 H 6.489430 5.761338 8.250321 14.929340 6.365869 43 H 6.061412 5.212363 7.413744 14.637423 6.087072 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067052 2.926149 9.532372 6.707714 47 H 6.655162 7.842921 3.442552 10.482104 7.720816 48 H 5.889251 6.796279 4.133894 11.228949 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643594 4.773663 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731206 8.840052 8.887352 8.883170 9.191977 20 C 7.543062 5.242805 5.253156 4.913392 5.438839 21 C 8.522853 6.303616 6.508269 6.130715 6.727516 22 C 9.478054 7.376858 7.568554 7.321246 7.830963 23 C 9.563537 7.551221 7.590090 7.509483 7.869120 24 C 8.703804 6.694708 6.549651 6.559681 6.806545 25 C 7.658341 5.494613 5.295490 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633793 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825529 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922961 5.584511 5.823653 4.937167 5.689679 37 H 8.692451 6.476419 6.810664 6.305110 7.012925 38 H 10.300709 8.246717 8.533927 8.253623 8.808248 39 H 9.012221 7.143665 6.881388 7.027709 7.141114 40 H 7.121674 4.993655 4.564460 4.567913 4.731895 41 H 4.508351 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468964 7.879735 11.890313 8.746481 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049161 31 C 4.498133 6.778730 6.559769 11.432960 7.716137 32 H 7.052056 8.484779 7.715503 10.082919 8.017580 33 H 5.477829 7.192279 7.023136 11.447376 8.015573 34 H 2.482994 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970221 9.581978 13.932384 10.590945 43 H 6.471762 8.679160 8.599749 13.561365 9.809290 44 H 3.046476 4.663581 4.600958 9.540937 5.745943 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785569 4.143138 8.473801 5.016507 47 H 2.699556 4.527743 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151413 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005993 10.743995 9.499084 8.426175 29 C 10.820701 11.836547 11.702805 10.517658 9.367348 30 C 10.277195 11.386841 11.413549 10.326480 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833726 32 H 8.930976 9.494543 9.221114 8.336550 7.697430 33 H 8.978466 10.029729 10.220517 9.389394 8.261647 34 H 5.155896 6.033404 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094468 8.717539 7.434476 6.438743 42 H 11.895455 12.902694 12.743286 11.538724 10.407949 43 H 10.986012 12.145943 12.257742 11.220825 9.958778 44 H 6.703892 7.875575 8.210804 7.454190 6.206357 45 H 5.301621 6.350086 6.570058 5.804447 4.638536 46 H 6.367074 7.341717 7.213403 6.059448 4.839737 47 H 6.751952 7.895613 8.041561 7.077718 5.777268 48 H 7.782842 8.869981 8.853395 7.735742 6.466119 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156691 5.741479 6.295201 6.289741 33 H 3.372164 4.275037 4.701528 4.417229 3.537042 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109773 37 H 8.321534 9.153169 10.512195 11.130706 10.464717 38 H 10.034544 10.649931 12.032409 12.830713 12.332765 39 H 8.115934 8.191264 9.489111 10.602107 10.550879 40 H 5.859792 6.114925 7.462976 8.459456 8.282722 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760229 9.330545 8.029705 5.263591 5.198598 37 H 9.090252 9.370223 9.046081 5.700991 6.825396 38 H 10.980991 10.308074 10.831917 7.061990 8.935436 39 H 9.390434 8.351521 9.764920 4.975088 8.040533 40 H 7.078889 7.175796 7.736603 2.709696 5.586506 41 H 3.358034 5.072412 4.972001 3.152421 4.414308 42 H 3.376654 6.981769 5.190671 6.903739 5.944638 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605608 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143843 7.368285 5.441932 42 H 10.992160 12.208861 13.901597 11.584584 9.481009 43 H 9.604301 11.088611 13.058009 11.499177 9.193486 44 H 5.524524 6.708736 8.680316 7.995873 5.790303 45 H 4.823562 5.486668 7.197591 6.331355 4.286145 46 H 5.803041 6.808355 8.363364 6.283002 3.964149 47 H 5.430691 6.943138 8.821891 7.489595 5.120639 48 H 6.718797 8.075275 9.859770 7.988827 5.621850 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724577 6.817898 6.074932 4.769784 4.903831 48 H 3.318897 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458387699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059982003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000218 0.000003488 0.000001021 2 9 0.000002001 0.000003033 0.000001403 3 9 -0.000001200 -0.000000790 -0.000000434 4 8 -0.000000557 -0.000000716 -0.000000336 5 7 0.000003126 -0.000000869 0.000000587 6 7 0.000002952 -0.000002232 -0.000000048 7 7 0.000004847 -0.000001760 0.000000552 8 7 -0.000001109 0.000000608 0.000000120 9 7 -0.000003027 -0.000005473 -0.000002349 10 6 0.000003891 -0.000002993 0.000000114 11 6 0.000004133 -0.000000388 0.000000714 12 6 0.000001997 0.000000397 0.000000573 13 6 0.000000309 0.000000579 0.000000343 14 6 -0.000000603 0.000002120 0.000000413 15 6 -0.000002332 0.000002353 0.000000165 16 6 -0.000000437 0.000001853 0.000000546 17 6 -0.000000377 0.000002192 0.000000601 18 6 -0.000000827 0.000000834 -0.000000247 19 6 -0.000002417 -0.000004569 -0.000001694 20 6 -0.000001389 -0.000000555 -0.000000461 21 6 -0.000001023 -0.000000546 -0.000000494 22 6 -0.000001570 -0.000001779 -0.000000809 23 6 -0.000002253 -0.000003085 -0.000001498 24 6 -0.000002562 -0.000003086 -0.000001688 25 6 -0.000002214 -0.000001806 -0.000001034 26 6 0.000000462 0.000000783 0.000000399 27 6 -0.000000334 -0.000000121 -0.000000242 28 6 -0.000000322 0.000000131 -0.000000071 29 6 0.000000577 0.000001262 0.000000539 30 6 0.000001367 0.000002313 0.000000853 31 6 0.000001147 0.000002139 0.000000869 32 1 0.000004194 -0.000004149 -0.000000264 33 1 0.000004391 0.000000755 0.000001203 34 1 -0.000000830 -0.000000732 -0.000000424 35 1 0.000000022 0.000003191 0.000000925 36 1 -0.000000307 0.000002620 0.000000702 37 1 -0.000000370 0.000000360 0.000000024 38 1 -0.000001132 -0.000001890 -0.000000775 39 1 -0.000003134 -0.000004094 -0.000001905 40 1 -0.000002421 -0.000001809 -0.000001037 41 1 -0.000001126 -0.000001028 -0.000000544 42 1 0.000000549 0.000001460 0.000000576 43 1 0.000002015 0.000003237 0.000001430 44 1 0.000002540 0.000001525 0.000001029 45 1 0.000001878 -0.000000055 0.000000414 46 1 -0.000002992 0.000001322 -0.000000290 47 1 -0.000002967 0.000003394 0.000000327 48 1 -0.000002349 0.000002577 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001876 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 0.000000055 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 Trust test= 0.00D+00 RLast= 8.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.39386045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -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 0.000385 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.732201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901337 8.099895 6.702109 2 9 0 -1.709389 11.024721 3.033154 3 9 0 2.316081 9.186783 -0.079978 4 8 0 1.179743 8.318103 4.482442 5 7 0 1.080689 11.283643 4.984211 6 7 0 2.361014 11.070285 5.349776 7 7 0 2.169827 13.016235 4.216798 8 7 0 -0.477955 7.325367 6.511302 9 7 0 3.571139 4.011238 12.033572 10 6 0 2.970036 12.136285 4.868231 11 6 0 0.988163 12.440476 4.307609 12 6 0 0.046240 10.312504 5.238146 13 6 0 0.063991 9.133636 4.235436 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255292 7.085031 3.484861 16 6 0 -1.424475 7.891944 5.821397 17 6 0 -2.169768 7.374198 8.069806 18 6 0 -0.875838 7.028312 7.794877 19 6 0 2.817517 4.523178 11.316889 20 6 0 0.070066 6.386974 8.713323 21 6 0 -0.202939 6.285419 10.081261 22 6 0 0.691560 5.673619 10.937466 23 6 0 1.888495 5.153192 10.435180 24 6 0 2.174714 5.253110 9.071212 25 6 0 1.270511 5.864618 8.222968 26 6 0 0.188455 9.632097 2.808214 27 6 0 1.219102 9.180651 1.990414 28 6 0 1.312102 9.638368 0.689202 29 6 0 0.412592 10.539305 0.150872 30 6 0 -0.617436 11.000271 0.958830 31 6 0 -0.707428 10.540663 2.257225 32 1 0 4.028763 12.286973 4.998472 33 1 0 0.053836 12.812383 3.921267 34 1 0 1.008406 7.866733 5.325737 35 1 0 -2.084544 8.968620 4.122028 36 1 0 -2.727031 7.230100 8.979006 37 1 0 -1.115668 6.699287 10.485784 38 1 0 0.474609 5.601468 11.993180 39 1 0 3.099587 4.850516 8.684511 40 1 0 1.485397 5.937016 7.167351 41 1 0 1.940682 8.479232 2.377274 42 1 0 0.521443 10.872213 -0.870353 43 1 0 -1.345861 11.710529 0.596848 44 1 0 -0.908422 10.830194 5.203826 45 1 0 0.195501 9.918164 6.240521 46 1 0 -0.401483 6.452382 3.719498 47 1 0 -2.168053 6.508970 3.625470 48 1 0 -1.191269 7.382867 2.439846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841134 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650779 4.215839 4.781374 0.000000 5 N 5.379958 3.414410 5.618631 3.009320 0.000000 6 N 6.192282 4.683695 5.747332 3.118040 1.348478 7 N 7.487581 4.518347 5.757462 4.808666 2.185640 8 N 2.551289 5.224861 7.397059 2.801743 4.519881 9 N 9.329231 12.573005 13.232518 9.015954 10.429943 10 C 7.357212 5.147824 5.797584 4.234677 2.076074 11 C 6.300991 3.302330 5.621459 4.130524 1.343360 12 C 3.965733 2.907142 5.890829 2.415275 1.441415 13 C 3.993277 2.857720 4.868010 1.403926 2.493365 14 C 2.843920 3.065318 5.789801 2.436824 3.823411 15 C 3.753678 3.991417 5.466273 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959116 4.298878 17 C 1.712432 6.237479 9.477725 4.997936 5.947279 18 C 2.538715 6.272169 8.767022 4.106239 5.462205 19 C 8.172784 11.462252 12.324335 7.987079 9.424610 20 C 3.975968 7.545826 9.497666 4.781318 6.237388 21 C 4.689600 8.625903 10.863432 6.114768 7.253265 22 C 6.060855 9.842612 11.677562 6.992779 8.189324 23 C 6.749916 10.109878 11.270370 6.778944 8.243061 24 C 6.283560 9.211726 9.961829 5.607224 7.366667 25 C 4.971297 7.901940 9.003828 4.474301 6.315965 26 C 5.201622 2.364701 3.614795 2.347823 2.873786 27 C 6.351859 3.614410 2.343058 2.637374 3.661223 28 C 7.501668 4.067615 1.342959 4.018618 4.605169 29 C 7.736378 3.611922 2.346460 4.927956 4.935742 30 C 6.827417 2.344307 3.601858 4.779091 4.378083 31 C 5.525177 1.356578 4.054270 3.667802 3.344522 32 H 8.274073 6.195332 6.191535 4.912752 3.114164 33 H 6.218815 2.663351 5.854287 4.667026 2.126340 34 H 4.151488 4.755549 5.716143 0.971719 3.434696 35 H 2.842296 2.356681 6.088510 3.347931 4.015145 36 H 2.443601 7.126564 10.551150 6.055223 6.847505 37 H 4.412087 8.637337 11.384193 6.627940 7.490501 38 H 6.755337 10.698766 12.728183 8.018012 9.043235 39 H 7.106298 9.653233 9.809860 5.776448 7.691118 40 H 4.913036 7.292667 7.985913 3.601630 5.789327 41 H 6.503325 4.498079 2.584500 2.244264 3.924338 42 H 8.760328 4.498581 2.585748 5.967349 5.895587 43 H 7.261569 2.556965 4.498578 5.743263 5.031831 44 H 3.697444 2.321897 6.404435 3.345359 2.051927 45 H 3.620714 3.891052 6.706749 2.572892 2.055822 46 H 4.226054 4.804995 5.412774 2.561889 5.209358 47 H 3.540403 4.577469 6.403786 3.900654 5.932790 48 H 4.648155 3.726066 4.680291 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840795 6.682924 0.000000 9 N 9.796309 12.006481 7.607501 0.000000 10 C 1.318768 1.356101 6.142740 10.849876 0.000000 11 C 2.201876 1.317602 5.759350 11.722386 2.081982 12 C 2.438211 3.586493 3.289179 9.915073 3.465775 13 C 3.204478 4.416952 2.956875 9.967446 4.226278 14 C 4.645915 5.819162 2.464148 10.010014 5.716715 15 C 5.695422 6.888131 3.133905 10.287035 6.729210 16 C 4.965301 6.461587 1.301107 8.866068 6.183420 17 C 6.448845 8.093846 2.300771 7.744608 7.703580 18 C 5.726541 7.611435 1.376269 6.844332 7.031884 19 C 8.870143 11.088860 6.465761 1.159165 9.978369 20 C 6.204458 8.280993 2.455566 5.378260 7.499943 21 C 7.201093 9.237198 3.728502 4.819448 8.454353 22 C 7.945650 10.063134 4.866925 3.500991 9.153858 23 C 7.816431 10.028702 5.071020 2.586543 8.995790 24 C 6.908206 9.155952 4.228952 3.502546 8.104053 25 C 6.045114 8.246441 2.849688 4.821680 7.312760 26 C 3.639772 4.166814 4.413385 11.320063 4.272215 27 C 4.019950 4.535677 5.173057 11.537761 4.481448 28 C 4.987139 4.958791 6.515454 12.863225 5.143211 29 C 5.577356 5.074920 7.181751 13.920870 5.598601 30 C 5.306268 4.737858 6.659904 13.749205 5.426223 31 C 4.388589 4.271648 5.337411 12.510655 4.784046 32 H 2.094071 2.144407 6.871441 10.871515 1.077299 33 H 3.224689 2.146232 6.090848 12.475619 3.139757 34 H 3.477480 5.394072 1.976844 8.150306 4.720845 35 H 5.068269 5.872976 3.315123 10.915810 6.011630 36 H 7.335294 8.951939 3.340206 7.704440 8.568880 37 H 7.587589 9.486754 4.073715 5.620268 8.821044 38 H 8.809160 10.877714 5.824963 3.481230 9.984783 39 H 7.095877 9.354351 4.862770 3.484675 8.225765 40 H 5.515499 7.699971 2.492523 5.633741 6.776507 41 H 3.965603 4.901097 4.926601 10.764081 4.542958 42 H 6.489474 5.761346 8.250318 14.929331 6.365912 43 H 6.061449 5.212385 7.413749 14.637439 6.087112 44 H 3.281487 3.902386 3.765449 10.640021 4.106206 45 H 2.609647 4.194218 2.692483 8.935667 3.808055 46 H 5.622653 7.067044 2.926111 9.532299 6.707718 47 H 6.655169 7.842918 3.442523 10.482040 7.720821 48 H 5.889267 6.796275 4.133870 11.228891 6.768197 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434312 1.547732 0.000000 14 C 4.696645 2.529393 1.560584 0.000000 15 C 5.864367 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056475 4.643558 4.773646 3.904014 4.684187 18 C 6.702765 4.262982 4.240906 3.657026 4.327059 19 C 10.731270 8.840101 8.887362 8.883161 9.191927 20 C 7.543084 5.242825 5.253158 4.913387 5.438812 21 C 8.522823 6.303592 6.508246 6.130706 6.727505 22 C 9.478045 7.376852 7.568538 7.321237 7.830941 23 C 9.563590 7.551263 7.590097 7.509475 7.869074 24 C 8.703910 6.694794 6.549684 6.559675 6.806481 25 C 7.658438 5.494697 5.295525 5.201492 5.506246 26 C 3.282486 2.527400 1.516877 2.515965 3.004963 27 C 4.006144 3.633794 2.525196 3.555856 3.570381 28 C 4.587986 4.769671 3.793193 4.696824 4.574577 29 C 4.606972 5.105488 4.333715 5.071825 5.082256 30 C 3.983272 4.384750 3.832077 4.405577 4.702850 31 C 3.269311 3.083174 2.547181 3.132701 3.707916 32 H 3.121875 4.451568 5.123005 6.638074 7.567857 33 H 1.077285 2.825530 3.692152 4.707525 5.891250 34 H 4.685736 2.629683 1.919823 2.489246 3.020631 35 H 4.640017 2.755356 2.157845 1.089807 2.154426 36 H 7.922919 5.584468 5.823634 4.937170 5.689701 37 H 8.692365 6.476347 6.810617 6.305099 7.012932 38 H 10.300669 8.246687 8.533898 8.253613 8.808236 39 H 9.012374 7.143786 6.881441 7.027704 7.141035 40 H 7.121823 4.993787 4.564527 4.567910 4.731812 41 H 4.508319 3.890294 2.720842 3.782160 3.658523 42 H 5.430338 6.152468 5.413039 6.115312 6.038827 43 H 4.444123 5.043219 4.676257 5.093721 5.453811 44 H 2.644475 1.086535 2.182126 2.665140 4.135385 45 H 3.275137 1.087446 2.157116 2.843992 4.210120 46 H 6.175295 4.172205 2.769834 2.157074 1.088250 47 H 6.753501 4.687290 3.498992 2.164361 1.088462 48 H 5.815314 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586339 2.530925 1.466149 4.219097 0.000000 21 C 4.713758 3.016589 2.496445 3.708830 1.398606 22 C 5.964288 4.393477 3.764013 2.446869 2.417010 23 C 6.305833 5.195898 4.257795 1.427379 2.791718 24 C 5.520770 4.937241 3.753164 2.447257 2.417286 25 C 4.140115 3.760028 2.478762 3.710126 1.397989 26 C 3.835225 6.192227 5.725314 10.266965 6.739077 27 C 4.829669 7.190739 6.535528 10.546570 7.370375 28 C 6.072749 8.468955 7.879727 11.890298 8.746471 29 C 6.522131 8.910443 8.509872 12.909585 9.522329 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498132 6.778720 6.559768 11.432973 7.716141 32 H 7.052042 8.484706 7.715472 10.082957 8.017568 33 H 5.477830 7.192263 7.023149 11.447448 8.015607 34 H 2.482988 4.227682 3.217138 7.095502 3.813910 35 H 2.117257 4.258450 4.326151 9.775387 5.690978 36 H 3.479251 1.076081 2.206761 6.598116 2.933462 37 H 4.824344 2.720952 2.721536 4.571228 2.155254 38 H 6.851548 5.052541 4.635229 2.666327 3.396783 39 H 6.157503 5.874771 4.619335 2.667608 3.396989 40 H 3.755089 4.029906 2.675845 4.581719 2.143747 41 H 4.850894 7.107870 6.276016 9.815086 6.929810 42 H 7.579454 9.970214 9.581972 13.932376 10.590938 43 H 6.471761 8.679153 8.599750 13.561379 9.809295 44 H 3.046477 4.663555 4.600969 9.540996 5.745974 45 H 2.627843 3.925881 3.451816 7.858139 4.312747 46 H 2.745329 4.785578 4.143117 8.473733 5.016466 47 H 2.699559 4.527775 4.395849 9.378551 5.559705 48 H 3.427599 5.714367 5.376017 10.151359 6.476055 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781923 2.420636 1.397253 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015651 9.055794 9.006739 7.895941 6.684632 27 C 8.710131 9.624309 9.379904 8.153311 7.059990 28 C 10.087041 11.005963 10.743981 9.499088 8.426183 29 C 10.820677 11.836525 11.702798 10.517670 9.367362 30 C 10.277177 11.386828 11.413555 10.326504 9.094338 31 C 8.920603 10.049471 10.131269 9.093699 7.833756 32 H 8.930884 9.494474 9.221138 8.336662 7.697531 33 H 8.978458 10.029740 10.220579 9.389497 8.261742 34 H 5.155863 6.033377 5.851860 4.713796 3.531446 35 H 6.800916 8.063124 8.378449 7.512703 6.140760 36 H 2.911774 4.236149 5.266599 5.286217 4.291442 37 H 1.080740 2.126519 3.379048 3.862519 3.392765 38 H 2.140630 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398809 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292125 9.094429 8.717517 7.434476 6.438748 42 H 11.895430 12.902671 12.743278 11.538732 10.407959 43 H 10.985999 12.145935 12.257753 11.220853 9.958805 44 H 6.703884 7.875585 8.210856 7.454278 6.206442 45 H 5.301591 6.350081 6.570110 5.804551 4.638640 46 H 6.367050 7.341680 7.213340 6.059363 4.839657 47 H 6.751954 7.895599 8.041509 7.077635 5.777188 48 H 7.782828 8.869956 8.853348 7.735678 6.466061 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156895 5.156729 5.741530 6.295257 6.289792 33 H 3.372125 4.274987 4.701473 4.417179 3.537002 34 H 3.182256 3.590983 4.972764 5.854644 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235214 8.259361 9.530751 9.937003 9.109764 37 H 8.321490 9.153121 10.512150 11.130666 10.464681 38 H 10.034514 10.649890 12.032369 12.830680 12.332742 39 H 8.115976 8.191290 9.489131 10.602134 10.550919 40 H 5.859843 6.114962 7.463006 8.459489 8.282765 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444215 4.433407 5.669412 6.125094 5.452347 46 H 3.359918 3.613790 4.719065 5.486415 5.324586 47 H 3.996868 4.613470 5.525059 5.914064 5.448592 48 H 2.664276 3.040379 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744174 0.000000 33 H 2.917065 4.151683 0.000000 34 H 4.416985 5.363598 5.229072 0.000000 35 H 2.800939 7.010859 4.403123 3.497058 0.000000 36 H 7.760217 9.330454 8.029684 5.263570 5.198603 37 H 9.090215 9.370059 9.046025 5.700939 6.825392 38 H 10.980969 10.307955 10.831903 7.061952 8.935436 39 H 9.390481 8.351715 9.765061 4.975135 8.040538 40 H 7.078939 7.175981 7.736737 2.709773 5.586510 41 H 3.358034 5.072441 4.971951 3.152416 4.414308 42 H 3.376654 6.981830 5.190620 6.903737 5.944637 43 H 2.129093 6.970879 3.771603 6.532973 4.526656 44 H 2.967606 5.151715 2.549504 3.531458 2.453367 45 H 4.131517 4.674167 3.711538 2.388727 3.253960 46 H 4.352687 7.436754 6.379470 2.562846 3.053879 47 H 4.501118 8.583180 6.690089 3.850237 2.510661 48 H 3.199864 7.605627 5.764073 3.660747 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.269060 0.000000 38 H 4.689156 2.450802 0.000000 39 H 6.300685 4.942764 4.289725 0.000000 40 H 4.764316 4.284692 4.941954 2.467360 0.000000 41 H 8.181121 8.846322 10.143794 7.368302 5.441965 42 H 10.992154 12.208821 13.901563 11.584606 9.481038 43 H 9.604293 11.088579 13.057991 11.499221 9.193530 44 H 5.524491 6.708683 8.680304 7.995990 5.790422 45 H 4.823503 5.486583 7.197559 6.331497 4.286302 46 H 5.803055 6.808351 8.363338 6.282899 3.964040 47 H 5.430731 6.943173 8.821893 7.489486 5.120522 48 H 6.718819 8.075278 9.859753 7.988748 5.621773 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181991 6.118776 1.767818 0.000000 46 H 3.375711 6.438434 6.187964 4.650317 4.327077 47 H 4.724577 6.817896 6.074929 4.769785 4.903824 48 H 3.318892 5.105520 4.706294 4.427601 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458962970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060557197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 0.000027 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2066. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3014 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 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 0.000000141 0.000003164 0.000000849 2 9 0.000002224 0.000002979 0.000001222 3 9 -0.000000841 -0.000000937 -0.000000713 4 8 -0.000000820 -0.000000617 -0.000000439 5 7 0.000003367 -0.000000415 -0.000000223 6 7 0.000002672 -0.000002263 0.000000387 7 7 0.000004814 -0.000001812 0.000000371 8 7 -0.000001093 0.000000763 -0.000000182 9 7 -0.000002965 -0.000005472 -0.000002232 10 6 0.000004165 -0.000003087 -0.000000119 11 6 0.000003953 -0.000000179 0.000001617 12 6 0.000001915 0.000000134 0.000000510 13 6 0.000000430 0.000000701 -0.000000122 14 6 -0.000000849 0.000001956 0.000000622 15 6 -0.000002234 0.000002450 0.000000200 16 6 -0.000000530 0.000002172 0.000000060 17 6 -0.000000527 0.000002265 0.000000553 18 6 -0.000001039 0.000000630 0.000000351 19 6 -0.000002770 -0.000004359 -0.000002117 20 6 -0.000001247 -0.000000596 -0.000000423 21 6 -0.000000995 -0.000000666 -0.000000509 22 6 -0.000001083 -0.000002056 -0.000000948 23 6 -0.000002343 -0.000003046 -0.000001462 24 6 -0.000002395 -0.000003204 -0.000001046 25 6 -0.000002327 -0.000001661 -0.000000926 26 6 0.000000131 0.000001080 0.000000239 27 6 -0.000000611 0.000000034 -0.000000039 28 6 -0.000000469 0.000000076 0.000000399 29 6 0.000000340 0.000001475 0.000000391 30 6 0.000001324 0.000002233 0.000001090 31 6 0.000001469 0.000001839 0.000001174 32 1 0.000004203 -0.000004127 -0.000000299 33 1 0.000004448 0.000000510 0.000001222 34 1 -0.000000728 -0.000000834 -0.000000263 35 1 0.000000156 0.000003149 0.000001008 36 1 -0.000000286 0.000002703 0.000000673 37 1 -0.000000444 0.000000332 0.000000005 38 1 -0.000001144 -0.000001903 -0.000000908 39 1 -0.000003224 -0.000004008 -0.000001900 40 1 -0.000002396 -0.000001747 -0.000001171 41 1 -0.000001032 -0.000001107 -0.000000646 42 1 0.000000543 0.000001480 0.000000528 43 1 0.000002072 0.000003227 0.000001388 44 1 0.000002628 0.000001506 0.000001004 45 1 0.000001883 0.000000045 0.000000492 46 1 -0.000003042 0.000001281 -0.000000308 47 1 -0.000003021 0.000003300 0.000000297 48 1 -0.000002425 0.000002613 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001882 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 0.000000113 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= 9.00D-11 DEPred=-3.73D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.04347250D-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: 0.33916 0.66084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02944 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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=-7.669322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099850 6.702091 2 9 0 -1.709373 11.024740 3.033176 3 9 0 2.316055 9.186780 -0.079996 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080715 11.283620 4.984207 6 7 0 2.361047 11.070242 5.349737 7 7 0 2.169851 13.016217 4.216803 8 7 0 -0.477956 7.325373 6.511304 9 7 0 3.571151 4.011302 12.033603 10 6 0 2.970068 12.136245 4.868196 11 6 0 0.988183 12.440470 4.307634 12 6 0 0.046263 10.312487 5.238149 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255320 7.085041 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169786 7.374157 8.069790 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817526 4.523228 11.316913 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202972 6.285373 10.081253 22 6 0 0.691530 5.673589 10.937465 23 6 0 1.888499 5.153224 10.435196 24 6 0 2.174748 5.253189 9.071238 25 6 0 1.270540 5.864680 8.222987 26 6 0 0.188453 9.632094 2.808212 27 6 0 1.219089 9.180643 1.990402 28 6 0 1.312086 9.638369 0.689193 29 6 0 0.412583 10.539321 0.150877 30 6 0 -0.617435 11.000293 0.958845 31 6 0 -0.707422 10.540676 2.257237 32 1 0 4.028800 12.286920 4.998413 33 1 0 0.053850 12.812392 3.921322 34 1 0 1.008405 7.866713 5.325724 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727055 7.230045 8.978984 37 1 0 -1.115729 6.699191 10.485765 38 1 0 0.474556 5.601402 11.993172 39 1 0 3.099647 4.850642 8.684549 40 1 0 1.485450 5.937113 7.167378 41 1 0 1.940664 8.479212 2.377252 42 1 0 0.521431 10.872236 -0.870347 43 1 0 -1.345853 11.710563 0.596874 44 1 0 -0.908395 10.830184 5.203842 45 1 0 0.195531 9.918140 6.240521 46 1 0 -0.401516 6.452381 3.719473 47 1 0 -2.168086 6.508989 3.625462 48 1 0 -1.191305 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414400 5.618626 3.009327 0.000000 6 N 6.192331 4.683679 5.747300 3.118036 1.348478 7 N 7.487620 4.518333 5.757469 4.808681 2.185640 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572984 13.232540 9.015957 10.429902 10 C 7.357259 5.147806 5.797559 4.234681 2.076074 11 C 6.301025 3.302324 5.621480 4.130542 1.343359 12 C 3.965770 2.907141 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789802 2.436822 3.823411 15 C 3.753653 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997947 5.947308 18 C 2.538716 6.272165 8.767030 4.106246 5.462209 19 C 8.172784 11.462232 12.324355 7.987082 9.424573 20 C 3.975968 7.545817 9.497678 4.781324 6.237377 21 C 4.689598 8.625905 10.863455 6.114790 7.253289 22 C 6.060854 9.842608 11.677587 6.992797 8.189334 23 C 6.749917 10.109861 11.270388 6.778948 8.243030 24 C 6.283562 9.211698 9.961836 5.607209 7.366602 25 C 4.971299 7.901914 9.003831 4.474284 6.315904 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614410 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274123 6.195311 6.191494 4.912752 3.114164 33 H 6.218839 2.663354 5.854330 4.667047 2.126339 34 H 4.151501 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126571 10.551156 6.055236 6.847542 37 H 4.412085 8.637353 11.384223 6.627975 7.490560 38 H 6.755335 10.698770 12.728215 8.018039 9.043264 39 H 7.106301 9.653195 9.809860 5.776419 7.691022 40 H 4.913041 7.292631 7.985904 3.601586 5.789230 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697480 2.321898 6.404437 3.345359 2.051927 45 H 3.620764 3.891052 6.706746 2.572892 2.055823 46 H 4.226033 4.804994 5.412772 2.561888 5.209360 47 H 3.540362 4.577470 6.403789 3.900653 5.932791 48 H 4.648131 3.726064 4.680295 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796277 12.006436 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849841 0.000000 11 C 2.201876 1.317602 5.759335 11.722337 2.081982 12 C 2.438211 3.586493 3.289161 9.915037 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448890 8.093875 2.300771 7.744608 7.703621 18 C 5.726558 7.611440 1.376269 6.844333 7.031899 19 C 8.870116 11.088820 6.465763 1.159165 9.978339 20 C 6.204461 8.280983 2.455567 5.378261 7.499944 21 C 7.201140 9.237225 3.728506 4.819447 8.454398 22 C 7.945681 10.063147 4.866928 3.500990 9.153889 23 C 7.816412 10.028671 5.071023 2.586543 8.995769 24 C 6.908139 9.155882 4.228953 3.502546 8.103984 25 C 6.045051 8.246378 2.849688 4.821681 7.312697 26 C 3.639751 4.166816 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173059 11.537771 4.481430 28 C 4.987108 4.958794 6.515457 12.863238 5.143185 29 C 5.577324 5.074915 7.181752 13.920875 5.598571 30 C 5.306240 4.737847 6.659901 13.749199 5.426194 31 C 4.388565 4.271640 5.337407 12.510645 4.784024 32 H 2.094071 2.144406 6.871436 10.871485 1.077299 33 H 3.224689 2.146233 6.090829 12.475563 3.139757 34 H 3.477473 5.394076 1.976845 8.150307 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335348 8.951975 3.340207 7.704440 8.568931 37 H 7.587677 9.486820 4.073720 5.620266 8.821132 38 H 8.809216 10.877749 5.824966 3.481229 9.984840 39 H 7.095768 9.354244 4.862770 3.484676 8.225652 40 H 5.515387 7.699871 2.492521 5.633741 6.776397 41 H 3.965581 4.901111 4.926607 10.764099 4.542947 42 H 6.489441 5.761340 8.250320 14.929338 6.365880 43 H 6.061421 5.212369 7.413745 14.637428 6.087082 44 H 3.281489 3.902383 3.765427 10.639977 4.106206 45 H 2.609654 4.194217 2.692462 8.935622 3.808059 46 H 5.622647 7.067051 2.926137 9.532350 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889255 6.796278 4.133887 11.228931 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643581 4.773657 3.904013 4.684177 18 C 6.702763 4.262981 4.240909 3.657028 4.327067 19 C 10.731226 8.840067 8.887356 8.883167 9.191962 20 C 7.543067 5.242810 5.253157 4.913391 5.438831 21 C 8.522837 6.303604 6.508259 6.130712 6.727514 22 C 9.478045 7.376852 7.568547 7.321243 7.830957 23 C 9.563553 7.551233 7.590092 7.509480 7.869106 24 C 8.703842 6.694738 6.549664 6.559680 6.806525 25 C 7.658376 5.494643 5.295504 5.201496 5.506287 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793192 4.696825 4.574578 29 C 4.606985 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077285 2.825529 3.692167 4.707531 5.891263 34 H 4.685741 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922944 5.584495 5.823646 4.937168 5.689687 37 H 8.692412 6.476388 6.810645 6.305105 7.012929 38 H 10.300687 8.246702 8.533915 8.253619 8.808246 39 H 9.012278 7.143709 6.881409 7.027708 7.141089 40 H 7.121731 4.993704 4.564486 4.567913 4.731867 41 H 4.508343 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447257 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725317 10.266963 6.739078 27 C 4.829670 7.190746 6.535534 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890309 8.746478 29 C 6.522132 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052051 8.484755 7.715493 10.082933 8.017576 33 H 5.477828 7.192270 7.023137 11.447398 8.015581 34 H 2.482992 4.227695 3.217147 7.095503 3.813916 35 H 2.117256 4.258447 4.326149 9.775386 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579455 9.970218 9.581976 13.932382 10.590943 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046475 4.663570 4.600959 9.540955 5.745951 45 H 2.627851 3.925914 3.451817 7.858097 4.312729 46 H 2.745331 4.785573 4.143132 8.473781 5.016495 47 H 2.699557 4.527755 4.395855 9.378592 5.559725 48 H 3.427598 5.714357 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006737 7.895927 6.684617 27 C 8.710150 9.624328 9.379913 8.153307 7.059984 28 C 10.087060 11.005982 10.743991 9.499087 8.426180 29 C 10.820691 11.836539 11.702803 10.517664 9.367354 30 C 10.277187 11.386835 11.413551 10.326490 9.094324 31 C 8.920611 10.049475 10.131261 9.093681 7.833738 32 H 8.930942 9.494517 9.221123 8.336593 7.697470 33 H 8.978457 10.029726 10.220535 9.389430 8.261680 34 H 5.155883 6.033394 5.851863 4.713782 3.531428 35 H 6.800915 8.063123 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292150 9.094455 8.717533 7.434478 6.438747 42 H 11.895446 12.902685 12.743284 11.538729 10.407954 43 H 10.986005 12.145938 12.257745 11.220836 9.958788 44 H 6.703884 7.875574 8.210820 7.454220 6.206386 45 H 5.301606 6.350080 6.570073 5.804483 4.638573 46 H 6.367068 7.341708 7.213384 6.059421 4.839711 47 H 6.751956 7.895611 8.041546 7.077691 5.777242 48 H 7.782839 8.869974 8.853381 7.735722 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156701 5.741492 6.295215 6.289754 33 H 3.372154 4.275024 4.701514 4.417216 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235223 8.259368 9.530757 9.937007 9.109769 37 H 8.321516 9.153151 10.512177 11.130690 10.464701 38 H 10.034532 10.649916 12.032394 12.830700 12.332754 39 H 8.115952 8.191277 9.489121 10.602120 10.550896 40 H 5.859813 6.114942 7.462990 8.459471 8.282740 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719063 5.486412 5.324584 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363595 5.229078 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330515 8.029693 5.263584 5.198599 37 H 9.090236 9.370161 9.046052 5.700972 6.825393 38 H 10.980980 10.308029 10.831903 7.061976 8.935435 39 H 9.390453 8.351596 9.764972 4.975107 8.040536 40 H 7.078909 7.175868 7.736654 2.709726 5.586508 41 H 3.358034 5.072420 4.971988 3.152420 4.414309 42 H 3.376654 6.981784 5.190658 6.903739 5.944638 43 H 2.129093 6.970841 3.771624 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388718 3.253964 46 H 4.352685 7.436749 6.379486 2.562860 3.053879 47 H 4.501120 8.583174 6.690099 3.850247 2.510662 48 H 3.199863 7.605613 5.764091 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846355 10.143825 7.368294 5.441947 42 H 10.992158 12.208844 13.901583 11.584595 9.481023 43 H 9.604298 11.088597 13.058000 11.499194 9.193504 44 H 5.524511 6.708711 8.680306 7.995914 5.790346 45 H 4.823541 5.486632 7.197574 6.331406 4.286202 46 H 5.803046 6.808356 8.363358 6.282968 3.964112 47 H 5.430706 6.943154 8.821895 7.489559 5.120599 48 H 6.718805 8.075278 9.859766 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650316 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318896 5.105521 4.706293 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458703281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060297566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000014 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2541 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000018 0.000003388 0.000000968 2 9 0.000002069 0.000003019 0.000001358 3 9 -0.000001095 -0.000000840 -0.000000523 4 8 -0.000000621 -0.000000721 -0.000000354 5 7 0.000003005 -0.000000720 0.000000368 6 7 0.000002908 -0.000002296 0.000000079 7 7 0.000004784 -0.000001794 0.000000511 8 7 -0.000001050 0.000000662 -0.000000082 9 7 -0.000002956 -0.000005521 -0.000002274 10 6 0.000004035 -0.000002922 0.000000041 11 6 0.000004101 -0.000000425 0.000000907 12 6 0.000001921 0.000000335 0.000000568 13 6 0.000000329 0.000000743 0.000000237 14 6 -0.000000612 0.000002082 0.000000516 15 6 -0.000002311 0.000002355 0.000000152 16 6 -0.000000628 0.000001999 0.000000376 17 6 -0.000000406 0.000002217 0.000000540 18 6 -0.000001005 0.000000770 0.000000115 19 6 -0.000002752 -0.000004341 -0.000002026 20 6 -0.000001338 -0.000000547 -0.000000526 21 6 -0.000000969 -0.000000642 -0.000000342 22 6 -0.000001316 -0.000001912 -0.000000898 23 6 -0.000002243 -0.000003102 -0.000001401 24 6 -0.000002562 -0.000003109 -0.000001397 25 6 -0.000002104 -0.000001836 -0.000000986 26 6 0.000000329 0.000000895 0.000000350 27 6 -0.000000459 -0.000000074 -0.000000118 28 6 -0.000000395 0.000000167 -0.000000016 29 6 0.000000532 0.000001305 0.000000500 30 6 0.000001349 0.000002277 0.000000982 31 6 0.000001335 0.000001978 0.000000921 32 1 0.000004205 -0.000004152 -0.000000267 33 1 0.000004468 0.000000694 0.000001232 34 1 -0.000000783 -0.000000752 -0.000000396 35 1 0.000000065 0.000003154 0.000000959 36 1 -0.000000301 0.000002630 0.000000705 37 1 -0.000000419 0.000000366 0.000000014 38 1 -0.000001148 -0.000001877 -0.000000876 39 1 -0.000003188 -0.000004054 -0.000001918 40 1 -0.000002417 -0.000001789 -0.000001099 41 1 -0.000001091 -0.000001052 -0.000000569 42 1 0.000000549 0.000001459 0.000000572 43 1 0.000002021 0.000003241 0.000001409 44 1 0.000002651 0.000001492 0.000001039 45 1 0.000001889 -0.000000015 0.000000393 46 1 -0.000003018 0.000001324 -0.000000303 47 1 -0.000002974 0.000003370 0.000000319 48 1 -0.000002367 0.000002570 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005521 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000026 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= -4.09D-11 DEPred=-7.67D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.80618191D-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: 0.88381 0.11619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69736 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 -0.00000 0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 -0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 -0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 -0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14847 0.00000 -0.00000 0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 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 0.000005 0.000004 NO Predicted change in Energy=-1.456936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099855 6.702093 2 9 0 -1.709375 11.024738 3.033173 3 9 0 2.316057 9.186780 -0.079994 4 8 0 1.179737 8.318080 4.482426 5 7 0 1.080712 11.283624 4.984208 6 7 0 2.361043 11.070248 5.349744 7 7 0 2.169850 13.016219 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011293 12.033599 10 6 0 2.970065 12.136250 4.868202 11 6 0 0.988182 12.440470 4.307630 12 6 0 0.046260 10.312490 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255317 7.085040 3.484852 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169784 7.374162 8.069792 18 6 0 -0.875845 7.028301 7.794873 19 6 0 2.817524 4.523221 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202969 6.285378 10.081254 22 6 0 0.691533 5.673591 10.937465 23 6 0 1.888498 5.153220 10.435194 24 6 0 2.174744 5.253180 9.071235 25 6 0 1.270538 5.864674 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312088 9.638369 0.689194 29 6 0 0.412583 10.539318 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028796 12.286926 4.998422 33 1 0 0.053850 12.812390 3.921313 34 1 0 1.008406 7.866717 5.325726 35 1 0 -2.084545 8.968633 4.122038 36 1 0 -2.727053 7.230051 8.978986 37 1 0 -1.115723 6.699201 10.485767 38 1 0 0.474561 5.601408 11.993173 39 1 0 3.099641 4.850628 8.684545 40 1 0 1.485445 5.937104 7.167375 41 1 0 1.940666 8.479215 2.377254 42 1 0 0.521430 10.872232 -0.870349 43 1 0 -1.345855 11.710558 0.596870 44 1 0 -0.908398 10.830186 5.203840 45 1 0 0.195527 9.918144 6.240521 46 1 0 -0.401512 6.452382 3.719476 47 1 0 -2.168082 6.508986 3.625464 48 1 0 -1.191301 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379995 3.414402 5.618628 3.009326 0.000000 6 N 6.192325 4.683682 5.747307 3.118037 1.348478 7 N 7.487617 4.518335 5.757467 4.808678 2.185640 8 N 2.551289 5.224853 7.397064 2.801742 4.519869 9 N 9.329232 12.572987 13.232538 9.015957 10.429908 10 C 7.357253 5.147809 5.797563 4.234680 2.076074 11 C 6.301022 3.302325 5.621477 4.130539 1.343359 12 C 3.965766 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753655 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997946 5.947305 18 C 2.538715 6.272166 8.767029 4.106246 5.462209 19 C 8.172784 11.462235 12.324353 7.987082 9.424579 20 C 3.975968 7.545818 9.497677 4.781324 6.237379 21 C 4.689599 8.625905 10.863453 6.114789 7.253288 22 C 6.060855 9.842609 11.677585 6.992796 8.189334 23 C 6.749917 10.109863 11.270386 6.778948 8.243035 24 C 6.283562 9.211702 9.961836 5.607212 7.366610 25 C 4.971299 7.901917 9.003831 4.474286 6.315911 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611922 2.346460 4.927956 4.935736 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274118 6.195315 6.191502 4.912752 3.114164 33 H 6.218838 2.663354 5.854322 4.667043 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126571 10.551155 6.055235 6.847538 37 H 4.412085 8.637352 11.384221 6.627972 7.490555 38 H 6.755336 10.698770 12.728212 8.018037 9.043262 39 H 7.106300 9.653200 9.809861 5.776423 7.691034 40 H 4.913041 7.292635 7.985905 3.601591 5.789240 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261576 2.556965 4.498578 5.743262 5.031822 44 H 3.697477 2.321897 6.404436 3.345359 2.051927 45 H 3.620758 3.891052 6.706747 2.572893 2.055823 46 H 4.226036 4.804993 5.412771 2.561888 5.209360 47 H 3.540366 4.577470 6.403788 3.900653 5.932791 48 H 4.648133 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796281 12.006442 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849845 0.000000 11 C 2.201876 1.317602 5.759337 11.722344 2.081982 12 C 2.438211 3.586493 3.289163 9.915043 3.465775 13 C 3.204472 4.416956 2.956871 9.967440 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888134 3.133922 10.287068 6.729207 16 C 4.965308 6.461591 1.301107 8.866070 6.183427 17 C 6.448884 8.093872 2.300771 7.744608 7.703616 18 C 5.726556 7.611440 1.376269 6.844332 7.031896 19 C 8.870119 11.088825 6.465763 1.159165 9.978343 20 C 6.204460 8.280985 2.455567 5.378260 7.499943 21 C 7.201134 9.237224 3.728505 4.819447 8.454393 22 C 7.945678 10.063147 4.866928 3.500990 9.153886 23 C 7.816414 10.028675 5.071022 2.586543 8.995771 24 C 6.908146 9.155890 4.228953 3.502546 8.103991 25 C 6.045058 8.246385 2.849688 4.821681 7.312703 26 C 3.639755 4.166815 4.413384 11.320062 4.272202 27 C 4.019929 4.535683 5.173059 11.537771 4.481433 28 C 4.987115 4.958794 6.515456 12.863237 5.143190 29 C 5.577331 5.074916 7.181752 13.920875 5.598577 30 C 5.306246 4.737850 6.659902 13.749201 5.426200 31 C 4.388570 4.271641 5.337407 12.510647 4.784028 32 H 2.094071 2.144407 6.871436 10.871489 1.077299 33 H 3.224688 2.146233 6.090832 12.475572 3.139757 34 H 3.477473 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335341 8.951971 3.340207 7.704440 8.568925 37 H 7.587667 9.486814 4.073720 5.620266 8.821123 38 H 8.809210 10.877747 5.824966 3.481229 9.984834 39 H 7.095780 9.354256 4.862770 3.484676 8.225664 40 H 5.515399 7.699881 2.492521 5.633741 6.776408 41 H 3.965585 4.901108 4.926606 10.764098 4.542949 42 H 6.489448 5.761342 8.250320 14.929338 6.365886 43 H 6.061427 5.212373 7.413746 14.637430 6.087089 44 H 3.281488 3.902383 3.765430 10.639984 4.106206 45 H 2.609653 4.194217 2.692465 8.935629 3.808059 46 H 5.622649 7.067050 2.926135 9.532344 6.707716 47 H 6.655165 7.842921 3.442541 10.482079 7.720818 48 H 5.889258 6.796278 4.133885 11.228927 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643579 4.773656 3.904013 4.684178 18 C 6.702764 4.262982 4.240909 3.657028 4.327066 19 C 10.731232 8.840073 8.887357 8.883166 9.191958 20 C 7.543070 5.242813 5.253157 4.913390 5.438829 21 C 8.522837 6.303604 6.508259 6.130711 6.727513 22 C 9.478047 7.376853 7.568547 7.321242 7.830955 23 C 9.563558 7.551238 7.590093 7.509480 7.869102 24 C 8.703850 6.694745 6.549667 6.559680 6.806520 25 C 7.658384 5.494650 5.295506 5.201496 5.506283 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006161 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567851 33 H 1.077284 2.825529 3.692164 4.707530 5.891261 34 H 4.685739 2.629677 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157845 1.089807 2.154425 36 H 7.922942 5.584492 5.823645 4.937168 5.689688 37 H 8.692409 6.476385 6.810642 6.305105 7.012929 38 H 10.300688 8.246702 8.533914 8.253618 8.808245 39 H 9.012289 7.143719 6.881413 7.027708 7.141083 40 H 7.121741 4.993713 4.564491 4.567913 4.731861 41 H 4.508339 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190745 6.535534 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746478 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432966 7.716139 32 H 7.052050 8.484749 7.715490 10.082936 8.017575 33 H 5.477829 7.192270 7.023140 11.447405 8.015585 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396989 40 H 3.755090 4.029911 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276024 9.815102 6.929821 42 H 7.579455 9.970218 9.581975 13.932382 10.590943 43 H 6.471761 8.679156 8.599749 13.561372 9.809292 44 H 3.046476 4.663570 4.600962 9.540962 5.745955 45 H 2.627850 3.925911 3.451817 7.858104 4.312732 46 H 2.745331 4.785574 4.143131 8.473775 5.016492 47 H 2.699557 4.527757 4.395854 9.378586 5.559722 48 H 3.427598 5.714358 5.376024 10.151392 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710149 9.624326 9.379912 8.153308 7.059985 28 C 10.087058 11.005981 10.743991 9.499088 8.426181 29 C 10.820690 11.836538 11.702803 10.517665 9.367355 30 C 10.277187 11.386835 11.413552 10.326492 9.094325 31 C 8.920611 10.049476 10.131263 9.093683 7.833740 32 H 8.930935 9.494512 9.221125 8.336600 7.697475 33 H 8.978459 10.029730 10.220542 9.389438 8.261687 34 H 5.155882 6.033393 5.851863 4.713784 3.531431 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911770 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292148 9.094452 8.717532 7.434479 6.438748 42 H 11.895444 12.902684 12.743284 11.538730 10.407955 43 H 10.986005 12.145938 12.257746 11.220838 9.958790 44 H 6.703886 7.875577 8.210826 7.454228 6.206394 45 H 5.301606 6.350082 6.570079 5.804493 4.638581 46 H 6.367067 7.341705 7.213380 6.059415 4.839706 47 H 6.751955 7.895609 8.041541 7.077684 5.777235 48 H 7.782838 8.869972 8.853377 7.735717 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156877 5.156706 5.741499 6.295223 6.289762 33 H 3.372148 4.275017 4.701506 4.417210 3.537027 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109768 37 H 8.321514 9.153148 10.512175 11.130688 10.464700 38 H 10.034530 10.649914 12.032392 12.830698 12.332754 39 H 8.115955 8.191279 9.489123 10.602122 10.550899 40 H 5.859816 6.114944 7.462992 8.459473 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330507 8.029694 5.263583 5.198599 37 H 9.090234 9.370150 9.046051 5.700969 6.825393 38 H 10.980980 10.308021 10.831906 7.061974 8.935435 39 H 9.390456 8.351608 9.764982 4.975110 8.040536 40 H 7.078913 7.175879 7.736663 2.709732 5.586508 41 H 3.358034 5.072423 4.971981 3.152419 4.414309 42 H 3.376654 6.981794 5.190651 6.903738 5.944638 43 H 2.129093 6.970849 3.771621 6.532973 4.526657 44 H 2.967606 5.151716 2.549496 3.531451 2.453365 45 H 4.131516 4.674173 3.711530 2.388719 3.253963 46 H 4.352685 7.436749 6.379483 2.562860 3.053879 47 H 4.501120 8.583175 6.690097 3.850246 2.510662 48 H 3.199862 7.605616 5.764087 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846352 10.143822 7.368296 5.441950 42 H 10.992157 12.208842 13.901582 11.584597 9.481024 43 H 9.604297 11.088595 13.057999 11.499198 9.193507 44 H 5.524510 6.708710 8.680308 7.995924 5.790355 45 H 4.823537 5.486628 7.197575 6.331418 4.286214 46 H 5.803048 6.808356 8.363356 6.282961 3.964105 47 H 5.430708 6.943155 8.821894 7.489550 5.120590 48 H 6.718806 8.075278 9.859765 7.988796 5.621819 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187961 4.650317 4.327082 47 H 4.724578 6.817897 6.074931 4.769784 4.903828 48 H 3.318897 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458347080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059941367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 1662. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000058 0.000003410 0.000000981 2 9 0.000002069 0.000003022 0.000001360 3 9 -0.000001094 -0.000000841 -0.000000524 4 8 -0.000000587 -0.000000707 -0.000000357 5 7 0.000003074 -0.000000690 0.000000425 6 7 0.000002918 -0.000002346 -0.000000032 7 7 0.000004783 -0.000001800 0.000000579 8 7 -0.000001009 0.000000681 -0.000000045 9 7 -0.000002962 -0.000005495 -0.000002277 10 6 0.000003996 -0.000002901 0.000000056 11 6 0.000004129 -0.000000441 0.000000860 12 6 0.000001973 0.000000347 0.000000571 13 6 0.000000327 0.000000650 0.000000230 14 6 -0.000000623 0.000002112 0.000000519 15 6 -0.000002336 0.000002379 0.000000163 16 6 -0.000000615 0.000001929 0.000000433 17 6 -0.000000449 0.000002194 0.000000528 18 6 -0.000000955 0.000000780 0.000000054 19 6 -0.000002752 -0.000004356 -0.000002028 20 6 -0.000001350 -0.000000550 -0.000000496 21 6 -0.000001019 -0.000000623 -0.000000382 22 6 -0.000001327 -0.000001918 -0.000000920 23 6 -0.000002171 -0.000003140 -0.000001390 24 6 -0.000002558 -0.000003099 -0.000001367 25 6 -0.000002119 -0.000001813 -0.000001023 26 6 0.000000359 0.000000891 0.000000340 27 6 -0.000000427 -0.000000106 -0.000000134 28 6 -0.000000372 0.000000127 0.000000021 29 6 0.000000521 0.000001329 0.000000483 30 6 0.000001333 0.000002295 0.000000982 31 6 0.000001266 0.000002035 0.000000913 32 1 0.000004201 -0.000004157 -0.000000275 33 1 0.000004431 0.000000723 0.000001237 34 1 -0.000000812 -0.000000745 -0.000000394 35 1 0.000000059 0.000003166 0.000000942 36 1 -0.000000301 0.000002628 0.000000705 37 1 -0.000000414 0.000000344 0.000000006 38 1 -0.000001169 -0.000001891 -0.000000839 39 1 -0.000003169 -0.000004034 -0.000001926 40 1 -0.000002414 -0.000001772 -0.000001086 41 1 -0.000001103 -0.000001046 -0.000000575 42 1 0.000000556 0.000001463 0.000000559 43 1 0.000002034 0.000003238 0.000001419 44 1 0.000002576 0.000001510 0.000001029 45 1 0.000001886 -0.000000043 0.000000426 46 1 -0.000002998 0.000001314 -0.000000295 47 1 -0.000002966 0.000003376 0.000000320 48 1 -0.000002363 0.000002570 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 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= -1.77D-11 DEPred=-1.46D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.60256616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.320516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099814 6.702077 2 9 0 -1.709359 11.024756 3.033195 3 9 0 2.316033 9.186776 -0.080011 4 8 0 1.179731 8.318054 4.482408 5 7 0 1.080736 11.283602 4.984204 6 7 0 2.361074 11.070208 5.349705 7 7 0 2.169870 13.016203 4.216806 8 7 0 -0.477956 7.325378 6.511305 9 7 0 3.571160 4.011353 12.033628 10 6 0 2.970093 12.136213 4.868168 11 6 0 0.988199 12.440465 4.307654 12 6 0 0.046281 10.312473 5.238152 13 6 0 0.063994 9.133615 4.235428 14 6 0 -1.255444 8.315257 4.392886 15 6 0 -1.255343 7.085049 3.484841 16 6 0 -1.424483 7.891932 5.821391 17 6 0 -2.169800 7.374124 8.069777 18 6 0 -0.875853 7.028288 7.794868 19 6 0 2.817532 4.523268 11.316933 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203000 6.285336 10.081247 22 6 0 0.691506 5.673564 10.937464 23 6 0 1.888502 5.153250 10.435210 24 6 0 2.174775 5.253253 9.071259 25 6 0 1.270564 5.864731 8.223003 26 6 0 0.188451 9.632093 2.808211 27 6 0 1.219078 9.180637 1.990392 28 6 0 1.312073 9.638371 0.689186 29 6 0 0.412576 10.539334 0.150880 30 6 0 -0.617433 11.000311 0.958858 31 6 0 -0.707418 10.540686 2.257247 32 1 0 4.028830 12.286878 4.998364 33 1 0 0.053860 12.812399 3.921367 34 1 0 1.008404 7.866697 5.325713 35 1 0 -2.084545 8.968646 4.122046 36 1 0 -2.727075 7.230002 8.978966 37 1 0 -1.115780 6.699113 10.485749 38 1 0 0.474512 5.601348 11.993166 39 1 0 3.099695 4.850745 8.684581 40 1 0 1.485493 5.937193 7.167399 41 1 0 1.940649 8.479196 2.377233 42 1 0 0.521420 10.872255 -0.870342 43 1 0 -1.345846 11.710590 0.596895 44 1 0 -0.908374 10.830176 5.203857 45 1 0 0.195557 9.918121 6.240521 46 1 0 -0.401542 6.452380 3.719453 47 1 0 -2.168113 6.509003 3.625457 48 1 0 -1.191334 7.382901 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380033 3.414392 5.618623 3.009332 0.000000 6 N 6.192371 4.683664 5.747274 3.118033 1.348478 7 N 7.487651 4.518320 5.757475 4.808693 2.185639 8 N 2.551289 5.224845 7.397070 2.801741 4.519856 9 N 9.329232 12.572966 13.232558 9.015959 10.429870 10 C 7.357297 5.147790 5.797539 4.234685 2.076074 11 C 6.301051 3.302317 5.621498 4.130556 1.343359 12 C 3.965801 2.907139 5.890826 2.415277 1.441416 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789802 2.436821 3.823411 15 C 3.753632 3.991416 5.466275 2.906032 5.033210 16 C 1.732056 4.203543 7.105957 2.959118 4.298887 17 C 1.712432 6.237490 9.477735 4.997957 5.947332 18 C 2.538716 6.272162 8.767037 4.106252 5.462213 19 C 8.172785 11.462216 12.324372 7.987084 9.424544 20 C 3.975968 7.545809 9.497688 4.781329 6.237369 21 C 4.689597 8.625906 10.863474 6.114809 7.253309 22 C 6.060854 9.842605 11.677607 6.992813 8.189342 23 C 6.749918 10.109847 11.270403 6.778951 8.243006 24 C 6.283564 9.211676 9.961843 5.607198 7.366550 25 C 4.971302 7.901892 9.003835 4.474270 6.315854 26 C 5.201639 2.364701 3.614795 2.347822 2.873778 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605158 29 C 7.736386 3.611922 2.346460 4.927956 4.935727 30 C 6.827431 2.344307 3.601858 4.779091 4.378064 31 C 5.525196 1.356578 4.054270 3.667801 3.344505 32 H 8.274164 6.195293 6.191462 4.912753 3.114164 33 H 6.218857 2.663355 5.854366 4.667065 2.126339 34 H 4.151511 4.755545 5.716149 0.971719 3.434691 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126577 10.551160 6.055247 6.847571 37 H 4.412082 8.637366 11.384248 6.628004 7.490609 38 H 6.755333 10.698772 12.728240 8.018061 9.043288 39 H 7.106303 9.653164 9.809861 5.776396 7.690945 40 H 4.913046 7.292601 7.985897 3.601550 5.789150 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895571 43 H 7.261584 2.556965 4.498578 5.743262 5.031809 44 H 3.697509 2.321898 6.404438 3.345359 2.051926 45 H 3.620804 3.891052 6.706744 2.572892 2.055824 46 H 4.226017 4.804993 5.412769 2.561886 5.209362 47 H 3.540330 4.577472 6.403790 3.900652 5.932791 48 H 4.648111 3.726062 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840782 6.682904 0.000000 9 N 9.796252 12.006400 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849813 0.000000 11 C 2.201876 1.317602 5.759323 11.722298 2.081982 12 C 2.438211 3.586494 3.289146 9.915007 3.465775 13 C 3.204463 4.416962 2.956865 9.967432 4.226271 14 C 4.645908 5.819165 2.464153 10.010026 5.716709 15 C 5.695409 6.888138 3.133939 10.287102 6.729203 16 C 4.965317 6.461596 1.301107 8.866071 6.183434 17 C 6.448927 8.093898 2.300771 7.744608 7.703655 18 C 5.726573 7.611444 1.376269 6.844333 7.031911 19 C 8.870095 11.088788 6.465765 1.159165 9.978316 20 C 6.204464 8.280976 2.455568 5.378261 7.499946 21 C 7.201179 9.237248 3.728508 4.819447 8.454436 22 C 7.945708 10.063158 4.866930 3.500989 9.153915 23 C 7.816398 10.028646 5.071024 2.586543 8.995753 24 C 6.908086 9.155826 4.228954 3.502546 8.103929 25 C 6.045002 8.246328 2.849688 4.821681 7.312647 26 C 3.639733 4.166817 4.413382 11.320059 4.272186 27 C 4.019902 4.535691 5.173062 11.537779 4.481415 28 C 4.987083 4.958797 6.515459 12.863248 5.143164 29 C 5.577298 5.074911 7.181753 13.920879 5.598547 30 C 5.306216 4.737838 6.659900 13.749195 5.426170 31 C 4.388545 4.271632 5.337403 12.510637 4.784005 32 H 2.094071 2.144406 6.871433 10.871463 1.077299 33 H 3.224688 2.146234 6.090814 12.475519 3.139757 34 H 3.477467 5.394079 1.976847 8.150307 4.720841 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335393 8.952004 3.340207 7.704441 8.568973 37 H 7.587749 9.486874 4.073724 5.620265 8.821204 38 H 8.809263 10.877779 5.824969 3.481228 9.984888 39 H 7.095680 9.354159 4.862769 3.484677 8.225561 40 H 5.515297 7.699790 2.492519 5.633741 6.776309 41 H 3.965563 4.901123 4.926612 10.764114 4.542939 42 H 6.489414 5.761335 8.250322 14.929344 6.365853 43 H 6.061398 5.212355 7.413742 14.637420 6.087057 44 H 3.281490 3.902380 3.765408 10.639941 4.106206 45 H 2.609660 4.194216 2.692445 8.935585 3.808063 46 H 5.622642 7.067057 2.926158 9.532390 6.707715 47 H 6.655160 7.842923 3.442560 10.482120 7.720815 48 H 5.889245 6.796281 4.133900 11.228964 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434330 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864382 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056510 4.643599 4.773665 3.904012 4.684169 18 C 6.702761 4.262980 4.240912 3.657029 4.327074 19 C 10.731191 8.840039 8.887350 8.883172 9.191990 20 C 7.543054 5.242798 5.253156 4.913394 5.438847 21 C 8.522848 6.303613 6.508271 6.130716 6.727521 22 C 9.478046 7.376852 7.568554 7.321247 7.830970 23 C 9.563523 7.551209 7.590088 7.509485 7.869131 24 C 8.703787 6.694692 6.549647 6.559684 6.806560 25 C 7.658326 5.494598 5.295486 5.201499 5.506320 26 C 3.282511 2.527398 1.516877 2.515965 3.004963 27 C 4.006181 3.633793 2.525196 3.555856 3.570381 28 C 4.588021 4.769668 3.793192 4.696824 4.574578 29 C 4.606996 5.105485 4.333715 5.071826 5.082257 30 C 3.983282 4.384746 3.832076 4.405578 4.702850 31 C 3.269318 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692179 4.707536 5.891274 34 H 4.685744 2.629670 1.919821 2.489253 3.020651 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922963 5.584516 5.823656 4.937166 5.689676 37 H 8.692451 6.476421 6.810667 6.305110 7.012927 38 H 10.300703 8.246713 8.533928 8.253624 8.808255 39 H 9.012200 7.143646 6.881382 7.027711 7.141132 40 H 7.121656 4.993636 4.564453 4.567916 4.731912 41 H 4.508363 3.890295 2.720843 3.782161 3.658525 42 H 5.430360 6.152464 5.413039 6.115313 6.038828 43 H 4.444122 5.043215 4.676256 5.093722 5.453812 44 H 2.644465 1.086535 2.182126 2.665136 4.135381 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175315 4.172207 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791720 24 C 5.520773 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829671 7.190751 6.535540 10.546587 7.370389 28 C 6.072751 8.468965 7.879738 11.890318 8.746485 29 C 6.522132 8.910452 8.509879 12.909593 9.522336 30 C 5.827313 8.131682 7.910422 12.690185 9.049160 31 C 4.498133 6.778730 6.559768 11.432957 7.716135 32 H 7.052059 8.484795 7.715511 10.082916 8.017585 33 H 5.477827 7.192274 7.023127 11.447356 8.015560 34 H 2.482996 4.227706 3.217154 7.095504 3.813921 35 H 2.117255 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666325 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755091 4.029917 2.675848 4.581718 2.143747 41 H 4.850898 7.107885 6.276033 9.815117 6.929832 42 H 7.579456 9.970222 9.581979 13.932388 10.590947 43 H 6.471761 8.679160 8.599748 13.561362 9.809288 44 H 3.046473 4.663582 4.600951 9.540921 5.745932 45 H 2.627859 3.925941 3.451818 7.858063 4.312714 46 H 2.745334 4.785569 4.143145 8.473819 5.016518 47 H 2.699556 4.527739 4.395860 9.378625 5.559741 48 H 3.427597 5.714349 5.376032 10.151426 6.476090 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006736 7.895916 6.684605 27 C 8.710167 9.624343 9.379920 8.153305 7.059980 28 C 10.087076 11.005998 10.744000 9.499087 8.426178 29 C 10.820704 11.836550 11.702807 10.517660 9.367349 30 C 10.277195 11.386840 11.413548 10.326479 9.094312 31 C 8.920618 10.049479 10.131255 9.093665 7.833723 32 H 8.930990 9.494554 9.221113 8.336539 7.697421 33 H 8.978455 10.029715 10.220500 9.389375 8.261630 34 H 5.155901 6.033408 5.851865 4.713770 3.531414 35 H 6.800915 8.063123 8.378448 7.512701 6.140757 36 H 2.911764 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292170 9.094476 8.717547 7.434481 6.438747 42 H 11.895458 12.902697 12.743289 11.538726 10.407951 43 H 10.986010 12.145940 12.257739 11.220822 9.958775 44 H 6.703884 7.875565 8.210789 7.454173 6.206340 45 H 5.301618 6.350079 6.570043 5.804428 4.638518 46 H 6.367083 7.341729 7.213420 6.059467 4.839755 47 H 6.751957 7.895621 8.041575 7.077736 5.777285 48 H 7.782847 8.869989 8.853408 7.735758 6.466133 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156678 5.741460 6.295181 6.289723 33 H 3.372178 4.275055 4.701548 4.417247 3.537056 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259374 9.530761 9.937011 9.109773 37 H 8.321537 9.153175 10.512200 11.130709 10.464718 38 H 10.034546 10.649937 12.032415 12.830716 12.332765 39 H 8.115931 8.191266 9.489114 10.602109 10.550877 40 H 5.859789 6.114925 7.462978 8.459456 8.282720 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996870 4.613472 5.525063 5.914068 5.448596 48 H 2.664278 3.040384 3.797228 4.216028 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744123 0.000000 33 H 2.917108 4.151684 0.000000 34 H 4.416984 5.363593 5.229083 0.000000 35 H 2.800940 7.010845 4.403122 3.497062 0.000000 36 H 7.760229 9.330565 8.029699 5.263596 5.198596 37 H 9.090253 9.370247 9.046073 5.700999 6.825394 38 H 10.980989 10.308091 10.831903 7.061995 8.935434 39 H 9.390429 8.351500 9.764899 4.975084 8.040534 40 H 7.078885 7.175777 7.736586 2.709688 5.586507 41 H 3.358034 5.072403 4.972019 3.152423 4.414309 42 H 3.376654 6.981747 5.190689 6.903740 5.944638 43 H 2.129093 6.970809 3.771641 6.532972 4.526657 44 H 2.967607 5.151717 2.549487 3.531444 2.453362 45 H 4.131516 4.674179 3.711523 2.388710 3.253967 46 H 4.352684 7.436745 6.379499 2.562872 3.053879 47 H 4.501122 8.583170 6.690107 3.850255 2.510663 48 H 3.199863 7.605603 5.764106 3.660768 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269033 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942762 4.289723 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181138 8.846383 10.143852 7.368289 5.441934 42 H 10.992161 12.208864 13.901600 11.584586 9.481011 43 H 9.604301 11.088610 13.058006 11.499173 9.193483 44 H 5.524526 6.708733 8.680307 7.995852 5.790284 45 H 4.823571 5.486673 7.197587 6.331331 4.286121 46 H 5.803040 6.808361 8.363375 6.283024 3.964171 47 H 5.430685 6.943138 8.821896 7.489617 5.120660 48 H 6.718793 8.075277 9.859777 7.988846 5.621867 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650315 4.327086 47 H 4.724578 6.817900 6.074934 4.769782 4.903833 48 H 3.318899 5.105522 4.706292 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458852696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060447020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000029 0.000003507 0.000001060 2 9 0.000002080 0.000002981 0.000001377 3 9 -0.000001188 -0.000000814 -0.000000464 4 8 -0.000000416 -0.000000783 -0.000000289 5 7 0.000002718 -0.000000766 0.000000746 6 7 0.000002978 -0.000002431 -0.000000179 7 7 0.000004673 -0.000001869 0.000000677 8 7 -0.000000932 0.000000643 -0.000000137 9 7 -0.000002955 -0.000005526 -0.000002306 10 6 0.000003985 -0.000002637 0.000000079 11 6 0.000004298 -0.000000706 0.000000453 12 6 0.000002084 0.000000583 0.000000603 13 6 0.000000120 0.000000643 0.000000350 14 6 -0.000000480 0.000002235 0.000000466 15 6 -0.000002424 0.000002335 0.000000143 16 6 -0.000000819 0.000001921 0.000000498 17 6 -0.000000455 0.000002212 0.000000528 18 6 -0.000000957 0.000000813 0.000000110 19 6 -0.000002718 -0.000004359 -0.000001943 20 6 -0.000001421 -0.000000538 -0.000000480 21 6 -0.000001020 -0.000000581 -0.000000328 22 6 -0.000001565 -0.000001794 -0.000000879 23 6 -0.000002066 -0.000003203 -0.000001333 24 6 -0.000002627 -0.000003039 -0.000001633 25 6 -0.000002004 -0.000001906 -0.000001075 26 6 0.000000411 0.000000875 0.000000320 27 6 -0.000000430 -0.000000170 -0.000000008 28 6 -0.000000255 0.000000159 -0.000000284 29 6 0.000000520 0.000001307 0.000000555 30 6 0.000001277 0.000002301 0.000001117 31 6 0.000001213 0.000002107 0.000000717 32 1 0.000004213 -0.000004189 -0.000000237 33 1 0.000004520 0.000000835 0.000001269 34 1 -0.000000823 -0.000000727 -0.000000451 35 1 0.000000052 0.000003115 0.000000936 36 1 -0.000000289 0.000002560 0.000000717 37 1 -0.000000370 0.000000352 0.000000011 38 1 -0.000001169 -0.000001884 -0.000000793 39 1 -0.000003123 -0.000004076 -0.000001942 40 1 -0.000002413 -0.000001801 -0.000001071 41 1 -0.000001114 -0.000001030 -0.000000519 42 1 0.000000583 0.000001450 0.000000541 43 1 0.000002034 0.000003224 0.000001425 44 1 0.000002612 0.000001490 0.000001064 45 1 0.000001883 -0.000000100 0.000000392 46 1 -0.000002963 0.000001319 -0.000000298 47 1 -0.000002915 0.000003433 0.000000331 48 1 -0.000002314 0.000002532 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005526 RMS 0.000001877 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 0.000000050 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= 3.18D-11 DEPred=-1.32D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.12892161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00001 0.00001 2.14915 A41 2.14847 -0.00000 0.00000 -0.00001 -0.00001 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 -0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D5 1.22530 0.00000 0.00000 0.00002 0.00002 1.22532 D6 -0.87094 0.00000 0.00000 0.00002 0.00002 -0.87092 D7 -2.95285 0.00000 0.00000 0.00002 0.00002 -2.95282 D8 0.00638 0.00000 0.00000 0.00001 0.00001 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00001 -0.00001 -0.00828 D11 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D12 -3.07246 -0.00000 0.00000 -0.00000 -0.00000 -3.07246 D13 0.08080 0.00000 0.00000 0.00001 0.00001 0.08081 D14 -1.36250 -0.00000 0.00000 -0.00003 -0.00003 -1.36253 D15 2.78245 -0.00000 0.00000 -0.00003 -0.00003 2.78242 D16 0.73455 -0.00000 0.00000 -0.00003 -0.00003 0.73452 D17 1.69335 -0.00000 0.00000 -0.00003 -0.00003 1.69331 D18 -0.44489 -0.00000 0.00000 -0.00004 -0.00004 -0.44492 D19 -2.49279 -0.00000 0.00000 -0.00004 -0.00004 -2.49282 D20 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D21 3.13074 -0.00000 0.00000 -0.00000 -0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D25 3.13536 -0.00000 0.00000 -0.00001 -0.00001 3.13536 D26 -0.00589 0.00000 0.00000 0.00000 0.00000 -0.00589 D27 -3.13923 0.00000 0.00000 -0.00001 -0.00001 -3.13923 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.13965 -0.00000 0.00000 -0.00001 -0.00001 -3.13965 D30 1.24184 -0.00000 0.00000 -0.00001 -0.00001 1.24183 D31 -2.92889 0.00000 0.00000 -0.00001 -0.00001 -2.92890 D32 -0.81838 -0.00000 0.00000 -0.00001 -0.00001 -0.81840 D33 -2.93206 -0.00000 0.00000 -0.00001 -0.00001 -2.93207 D34 -0.81961 0.00000 0.00000 -0.00001 -0.00001 -0.81962 D35 1.29090 -0.00000 0.00000 -0.00001 -0.00001 1.29089 D36 -0.84845 -0.00000 0.00000 -0.00001 -0.00001 -0.84846 D37 1.26400 0.00000 0.00000 -0.00001 -0.00001 1.26399 D38 -2.90868 -0.00000 0.00000 -0.00001 -0.00001 -2.90868 D39 -0.97590 -0.00000 0.00000 0.00000 0.00000 -0.97590 D40 1.14916 -0.00000 0.00000 -0.00000 -0.00000 1.14915 D41 -3.07119 -0.00000 0.00000 -0.00000 -0.00000 -3.07119 D42 -3.08054 -0.00000 0.00000 0.00000 0.00000 -3.08053 D43 -0.95548 -0.00000 0.00000 0.00000 0.00000 -0.95548 D44 1.10735 -0.00000 0.00000 0.00000 0.00000 1.10736 D45 1.07680 -0.00000 0.00000 0.00000 0.00000 1.07680 D46 -3.08133 -0.00000 0.00000 -0.00000 -0.00000 -3.08133 D47 -1.01850 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0.00000 0.00335 D84 3.13800 -0.00000 0.00000 0.00000 0.00000 3.13800 D85 0.00480 -0.00000 0.00000 0.00000 0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 -0.00000 0.00000 0.00000 0.00000 -3.12215 D88 0.01181 0.00000 0.00000 0.00000 0.00000 0.01181 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D91 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D92 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D95 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D96 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D97 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13377 D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.742146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099876 6.702102 2 9 0 -1.709381 11.024731 3.033164 3 9 0 2.316066 9.186778 -0.079988 4 8 0 1.179740 8.318093 4.482434 5 7 0 1.080702 11.283634 4.984209 6 7 0 2.361030 11.070267 5.349762 7 7 0 2.169842 13.016225 4.216797 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571144 4.011265 12.033584 10 6 0 2.970053 12.136266 4.868217 11 6 0 0.988176 12.440472 4.307616 12 6 0 0.046251 10.312499 5.238147 13 6 0 0.063991 9.133632 4.235434 14 6 0 -1.255435 8.315255 4.392888 15 6 0 -1.255305 7.085036 3.484858 16 6 0 -1.424477 7.891943 5.821396 17 6 0 -2.169776 7.374180 8.069800 18 6 0 -0.875842 7.028307 7.794876 19 6 0 2.817520 4.523199 11.316899 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202958 6.285390 10.081257 22 6 0 0.691542 5.673596 10.937464 23 6 0 1.888497 5.153206 10.435187 24 6 0 2.174733 5.253154 9.071225 25 6 0 1.270528 5.864654 8.222979 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219094 9.180646 1.990408 28 6 0 1.312093 9.638366 0.689197 29 6 0 0.412585 10.539309 0.150873 30 6 0 -0.617437 11.000279 0.958836 31 6 0 -0.707426 10.540668 2.257230 32 1 0 4.028782 12.286948 4.998449 33 1 0 0.053847 12.812385 3.921284 34 1 0 1.008406 7.866726 5.325732 35 1 0 -2.084545 8.968628 4.122034 36 1 0 -2.727043 7.230076 8.978997 37 1 0 -1.115703 6.699229 10.485774 38 1 0 0.474578 5.601423 11.993174 39 1 0 3.099621 4.850587 8.684530 40 1 0 1.485428 5.937074 7.167366 41 1 0 1.940672 8.479222 2.377264 42 1 0 0.521434 10.872219 -0.870352 43 1 0 -1.345859 11.710543 0.596859 44 1 0 -0.908409 10.830192 5.203833 45 1 0 0.195515 9.918156 6.240521 46 1 0 -0.401497 6.452383 3.719488 47 1 0 -2.168068 6.508979 3.625469 48 1 0 -1.191286 7.382876 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841142 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650784 4.215839 4.781374 0.000000 5 N 5.379978 3.414406 5.618631 3.009322 0.000000 6 N 6.192304 4.683689 5.747324 3.118039 1.348478 7 N 7.487601 4.518341 5.757465 4.808670 2.185640 8 N 2.551289 5.224857 7.397061 2.801743 4.519875 9 N 9.329231 12.572996 13.232527 9.015955 10.429925 10 C 7.357234 5.147818 5.797578 4.234678 2.076074 11 C 6.301009 3.302327 5.621466 4.130529 1.343359 12 C 3.965751 2.907141 5.890829 2.415276 1.441415 13 C 3.993284 2.857719 4.868011 1.403926 2.493365 14 C 2.843919 3.065318 5.789800 2.436823 3.823411 15 C 3.753666 3.991417 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298880 17 C 1.712432 6.237482 9.477727 4.997942 5.947294 18 C 2.538715 6.272168 8.767026 4.106243 5.462208 19 C 8.172783 11.462243 12.324344 7.987081 9.424594 20 C 3.975968 7.545823 9.497671 4.781321 6.237385 21 C 4.689599 8.625908 10.863444 6.114781 7.253283 22 C 6.060855 9.842613 11.677575 6.992790 8.189335 23 C 6.749917 10.109871 11.270378 6.778947 8.243048 24 C 6.283561 9.211712 9.961830 5.607215 7.366634 25 C 4.971298 7.901926 9.003827 4.474291 6.315933 26 C 5.201627 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605168 29 C 7.736379 3.611921 2.346460 4.927956 4.935740 30 C 6.827420 2.344306 3.601858 4.779091 4.378080 31 C 5.525182 1.356578 4.054270 3.667802 3.344519 32 H 8.274096 6.195325 6.191524 4.912751 3.114164 33 H 6.218830 2.663351 5.854301 4.667032 2.126340 34 H 4.151494 4.755547 5.716145 0.971719 3.434694 35 H 2.842295 2.356681 6.088509 3.347931 4.015144 36 H 2.443601 7.126568 10.551153 6.055230 6.847524 37 H 4.412086 8.637351 11.384211 6.627961 7.490540 38 H 6.755336 10.698773 12.728200 8.018028 9.043257 39 H 7.106299 9.653212 9.809856 5.776431 7.691067 40 H 4.913039 7.292646 7.985904 3.601604 5.789272 41 H 6.503326 4.498079 2.584500 2.244264 3.924339 42 H 8.760329 4.498581 2.585748 5.967349 5.895585 43 H 7.261573 2.556965 4.498578 5.743262 5.031827 44 H 3.697463 2.321897 6.404436 3.345359 2.051927 45 H 3.620737 3.891051 6.706749 2.572892 2.055822 46 H 4.226045 4.804994 5.412770 2.561888 5.209358 47 H 3.540383 4.577470 6.403786 3.900653 5.932790 48 H 4.648143 3.726065 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796293 12.006461 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849860 0.000000 11 C 2.201876 1.317602 5.759344 11.722365 2.081982 12 C 2.438211 3.586493 3.289171 9.915058 3.465775 13 C 3.204476 4.416953 2.956873 9.967443 4.226277 14 C 4.645914 5.819163 2.464149 10.010017 5.716714 15 C 5.695420 6.888132 3.133913 10.287050 6.729209 16 C 4.965304 6.461589 1.301107 8.866068 6.183423 17 C 6.448865 8.093861 2.300771 7.744608 7.703599 18 C 5.726549 7.611439 1.376269 6.844332 7.031891 19 C 8.870130 11.088842 6.465762 1.159165 9.978355 20 C 6.204459 8.280990 2.455567 5.378260 7.499943 21 C 7.201119 9.237219 3.728505 4.819447 8.454380 22 C 7.945669 10.063147 4.866927 3.500990 9.153878 23 C 7.816422 10.028689 5.071021 2.586543 8.995780 24 C 6.908169 9.155914 4.228952 3.502545 8.104015 25 C 6.045079 8.246407 2.849688 4.821680 7.312724 26 C 3.639766 4.166814 4.413384 11.320062 4.272210 27 C 4.019943 4.535679 5.173058 11.537766 4.481442 28 C 4.987131 4.958793 6.515455 12.863231 5.143204 29 C 5.577347 5.074919 7.181751 13.920872 5.598593 30 C 5.306260 4.737855 6.659902 13.749203 5.426215 31 C 4.388582 4.271645 5.337409 12.510650 4.784039 32 H 2.094071 2.144407 6.871438 10.871499 1.077299 33 H 3.224688 2.146233 6.090840 12.475596 3.139757 34 H 3.477476 5.394071 1.976845 8.150306 4.720842 35 H 5.068267 5.872974 3.315122 10.915809 6.011628 36 H 7.335318 8.951958 3.340207 7.704440 8.568904 37 H 7.587639 9.486797 4.073719 5.620266 8.821095 38 H 8.809193 10.877741 5.824965 3.481229 9.984818 39 H 7.095817 9.354292 4.862769 3.484675 8.225702 40 H 5.515436 7.699913 2.492521 5.633741 6.776443 41 H 3.965597 4.901101 4.926603 10.764089 4.542955 42 H 6.489465 5.761345 8.250319 14.929334 6.365903 43 H 6.061441 5.212380 7.413747 14.637434 6.087104 44 H 3.281487 3.902385 3.765440 10.640003 4.106206 45 H 2.609649 4.194217 2.692474 8.935648 3.808056 46 H 5.622651 7.067045 2.926123 9.532321 6.707716 47 H 6.655167 7.842919 3.442531 10.482057 7.720820 48 H 5.889264 6.796276 4.133877 11.228908 6.768195 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864369 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056487 4.643570 4.773652 3.904013 4.684181 18 C 6.702766 4.262984 4.240909 3.657027 4.327062 19 C 10.731252 8.840088 8.887360 8.883163 9.191941 20 C 7.543079 5.242820 5.253158 4.913389 5.438820 21 C 8.522838 6.303604 6.508255 6.130710 6.727507 22 C 9.478053 7.376858 7.568545 7.321240 7.830946 23 C 9.563575 7.551252 7.590096 7.509477 7.869087 24 C 8.703875 6.694766 6.549673 6.559677 6.806501 25 C 7.658406 5.494670 5.295513 5.201493 5.506265 26 C 3.282490 2.527400 1.516877 2.515965 3.004962 27 C 4.006150 3.633794 2.525196 3.555856 3.570380 28 C 4.587993 4.769671 3.793193 4.696824 4.574576 29 C 4.606977 5.105488 4.333715 5.071824 5.082255 30 C 3.983274 4.384749 3.832076 4.405577 4.702849 31 C 3.269312 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123003 6.638072 7.567854 33 H 1.077284 2.825530 3.692156 4.707527 5.891254 34 H 4.685736 2.629680 1.919823 2.489248 3.020636 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922934 5.584482 5.823640 4.937169 5.689693 37 H 8.692400 6.476376 6.810635 6.305103 7.012928 38 H 10.300689 8.246702 8.533910 8.253616 8.808238 39 H 9.012322 7.143746 6.881423 7.027705 7.141060 40 H 7.121771 4.993742 4.564503 4.567910 4.731839 41 H 4.508327 3.890295 2.720842 3.782160 3.658523 42 H 5.430342 6.152467 5.413039 6.115311 6.038825 43 H 4.444123 5.043219 4.676256 5.093721 5.453810 44 H 2.644474 1.086535 2.182126 2.665140 4.135385 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175297 4.172205 2.769833 2.157074 1.088250 47 H 6.753503 4.687291 3.498993 2.164362 1.088462 48 H 5.815317 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192231 5.725316 10.266964 6.739078 27 C 4.829669 7.190742 6.535531 10.546574 7.370379 28 C 6.072749 8.468958 7.879730 11.890303 8.746474 29 C 6.522130 8.910445 8.509874 12.909587 9.522331 30 C 5.827311 8.131676 7.910422 12.690192 9.049162 31 C 4.498132 6.778723 6.559769 11.432969 7.716141 32 H 7.052046 8.484728 7.715481 10.082944 8.017571 33 H 5.477830 7.192271 7.023147 11.447428 8.015598 34 H 2.482990 4.227689 3.217143 7.095502 3.813914 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635228 2.666326 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396988 40 H 3.755089 4.029910 2.675846 4.581718 2.143747 41 H 4.850895 7.107874 6.276020 9.815093 6.929816 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471760 8.679155 8.599750 13.561375 9.809293 44 H 3.046477 4.663565 4.600967 9.540980 5.745966 45 H 2.627847 3.925898 3.451818 7.858122 4.312741 46 H 2.745330 4.785575 4.143124 8.473753 5.016478 47 H 2.699557 4.527764 4.395850 9.378566 5.559711 48 H 3.427598 5.714361 5.376021 10.151375 6.476063 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006739 7.895933 6.684624 27 C 8.710142 9.624319 9.379908 8.153307 7.059985 28 C 10.087052 11.005974 10.743986 9.499086 8.426179 29 C 10.820686 11.836534 11.702801 10.517666 9.367356 30 C 10.277185 11.386834 11.413553 10.326496 9.094329 31 C 8.920610 10.049476 10.131266 9.093689 7.833746 32 H 8.930916 9.494498 9.221130 8.336622 7.697495 33 H 8.978467 10.029743 10.220563 9.389464 8.261710 34 H 5.155875 6.033387 5.851862 4.713788 3.531436 35 H 6.800917 8.063125 8.378449 7.512702 6.140758 36 H 2.911772 4.236148 5.266601 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292138 9.094443 8.717525 7.434475 6.438745 42 H 11.895440 12.902680 12.743281 11.538729 10.407955 43 H 10.986005 12.145939 12.257750 11.220843 9.958795 44 H 6.703891 7.875586 8.210842 7.454250 6.206414 45 H 5.301605 6.350087 6.570096 5.804519 4.638606 46 H 6.367057 7.341691 7.213359 6.059390 4.839682 47 H 6.751951 7.895600 8.041523 7.077660 5.777213 48 H 7.782832 8.869963 8.853362 7.735698 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156888 5.156721 5.741519 6.295245 6.289781 33 H 3.372134 4.274998 4.701486 4.417190 3.537011 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235219 8.259364 9.530753 9.937005 9.109766 37 H 8.321507 9.153139 10.512166 11.130681 10.464695 38 H 10.034526 10.649905 12.032383 12.830692 12.332751 39 H 8.115961 8.191280 9.489123 10.602124 10.550904 40 H 5.859824 6.114948 7.462994 8.459476 8.282749 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613469 5.525059 5.914064 5.448593 48 H 2.664277 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744166 0.000000 33 H 2.917072 4.151683 0.000000 34 H 4.416984 5.363595 5.229073 0.000000 35 H 2.800939 7.010857 4.403123 3.497059 0.000000 36 H 7.760221 9.330482 8.029694 5.263577 5.198601 37 H 9.090230 9.370116 9.046052 5.700958 6.825395 38 H 10.980979 10.307997 10.831916 7.061966 8.935437 39 H 9.390464 8.351647 9.765013 4.975118 8.040535 40 H 7.078921 7.175915 7.736690 2.709746 5.586507 41 H 3.358034 5.072435 4.971963 3.152417 4.414308 42 H 3.376654 6.981818 5.190632 6.903738 5.944637 43 H 2.129093 6.970868 3.771609 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453366 45 H 4.131517 4.674169 3.711535 2.388723 3.253961 46 H 4.352685 7.436751 6.379474 2.562853 3.053879 47 H 4.501119 8.583178 6.690093 3.850241 2.510662 48 H 3.199863 7.605623 5.764078 3.660753 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467359 0.000000 41 H 8.181125 8.846341 10.143811 7.368295 5.441952 42 H 10.992156 12.208836 13.901576 11.584597 9.481026 43 H 9.604295 11.088593 13.057999 11.499205 9.193513 44 H 5.524503 6.708706 8.680313 7.995952 5.790382 45 H 4.823522 5.486616 7.197574 6.331451 4.286249 46 H 5.803051 6.808351 8.363344 6.282931 3.964075 47 H 5.430717 6.943158 8.821888 7.489520 5.120560 48 H 6.718811 8.075276 9.859757 7.988773 5.621798 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187962 4.650317 4.327079 47 H 4.724576 6.817895 6.074930 4.769786 4.903826 48 H 3.318894 5.105519 4.706292 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458627507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060221758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000026 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 504. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000077 0.000003307 0.000000918 2 9 0.000002072 0.000003035 0.000001332 3 9 -0.000001050 -0.000000847 -0.000000551 4 8 -0.000000733 -0.000000642 -0.000000404 5 7 0.000003464 -0.000000649 0.000000166 6 7 0.000002825 -0.000002214 0.000000144 7 7 0.000004887 -0.000001715 0.000000447 8 7 -0.000001094 0.000000713 0.000000018 9 7 -0.000003003 -0.000005447 -0.000002284 10 6 0.000003963 -0.000003206 0.000000027 11 6 0.000003982 -0.000000170 0.000001242 12 6 0.000001960 0.000000195 0.000000540 13 6 0.000000451 0.000000542 0.000000105 14 6 -0.000000779 0.000002017 0.000000527 15 6 -0.000002266 0.000002423 0.000000195 16 6 -0.000000397 0.000001971 0.000000359 17 6 -0.000000504 0.000002230 0.000000570 18 6 -0.000000900 0.000000741 -0.000000072 19 6 -0.000002615 -0.000004463 -0.000001945 20 6 -0.000001298 -0.000000588 -0.000000431 21 6 -0.000001047 -0.000000615 -0.000000495 22 6 -0.000001232 -0.000001975 -0.000000901 23 6 -0.000002284 -0.000003072 -0.000001495 24 6 -0.000002466 -0.000003153 -0.000001248 25 6 -0.000002264 -0.000001708 -0.000000994 26 6 0.000000376 0.000000858 0.000000351 27 6 -0.000000415 -0.000000044 -0.000000257 28 6 -0.000000392 0.000000054 0.000000285 29 6 0.000000496 0.000001354 0.000000431 30 6 0.000001364 0.000002310 0.000000838 31 6 0.000001218 0.000002041 0.000001111 32 1 0.000004194 -0.000004126 -0.000000297 33 1 0.000004341 0.000000628 0.000001184 34 1 -0.000000798 -0.000000764 -0.000000344 35 1 0.000000079 0.000003202 0.000000951 36 1 -0.000000297 0.000002671 0.000000691 37 1 -0.000000422 0.000000339 0.000000004 38 1 -0.000001150 -0.000001906 -0.000000844 39 1 -0.000003198 -0.000004021 -0.000001899 40 1 -0.000002419 -0.000001757 -0.000001096 41 1 -0.000001102 -0.000001055 -0.000000617 42 1 0.000000536 0.000001474 0.000000559 43 1 0.000002039 0.000003244 0.000001412 44 1 0.000002498 0.000001545 0.000001000 45 1 0.000001877 0.000000003 0.000000475 46 1 -0.000003016 0.000001293 -0.000000294 47 1 -0.000003009 0.000003337 0.000000309 48 1 -0.000002397 0.000002611 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000067 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.86D-11 DEPred=-2.74D-11 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.07557347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38153 0.61847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89458 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 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2.07443 -0.00000 -0.00000 0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 0.00000 2.13955 A75 2.06317 -0.00000 -0.00000 0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 0.00000 2.07762 A79 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 -0.00000 0.00000 0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A82 2.05712 -0.00000 -0.00000 0.00000 -0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D2 3.13359 -0.00000 -0.00001 -0.00000 -0.00001 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D4 -3.11884 -0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22532 -0.00000 -0.00001 0.00000 -0.00001 1.22531 D6 -0.87092 -0.00000 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D115 0.00470 0.00000 0.00000 -0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 -0.00000 -3.13635 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=-4.412671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901360 8.099838 6.702087 2 9 0 -1.709368 11.024746 3.033183 3 9 0 2.316045 9.186776 -0.080002 4 8 0 1.179734 8.318069 4.482418 5 7 0 1.080723 11.283614 4.984206 6 7 0 2.361057 11.070231 5.349728 7 7 0 2.169861 13.016211 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011320 12.033611 10 6 0 2.970078 12.136233 4.868187 11 6 0 0.988191 12.440467 4.307638 12 6 0 0.046269 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255328 7.085044 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169791 7.374146 8.069786 18 6 0 -0.875849 7.028296 7.794871 19 6 0 2.817528 4.523242 11.316919 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202985 6.285355 10.081251 22 6 0 0.691519 5.673575 10.937464 23 6 0 1.888500 5.153233 10.435201 24 6 0 2.174760 5.253217 9.071246 25 6 0 1.270551 5.864703 8.222994 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219084 9.180640 1.990398 28 6 0 1.312080 9.638368 0.689190 29 6 0 0.412579 10.539324 0.150877 30 6 0 -0.617435 11.000298 0.958849 31 6 0 -0.707421 10.540680 2.257240 32 1 0 4.028812 12.286904 4.998398 33 1 0 0.053857 12.812394 3.921334 34 1 0 1.008404 7.866709 5.325720 35 1 0 -2.084545 8.968640 4.122042 36 1 0 -2.727063 7.230030 8.978978 37 1 0 -1.115752 6.699154 10.485758 38 1 0 0.474536 5.601373 11.993168 39 1 0 3.099668 4.850688 8.684562 40 1 0 1.485470 5.937151 7.167387 41 1 0 1.940657 8.479205 2.377245 42 1 0 0.521425 10.872240 -0.870346 43 1 0 -1.345851 11.710572 0.596881 44 1 0 -0.908387 10.830183 5.203847 45 1 0 0.195540 9.918135 6.240521 46 1 0 -0.401525 6.452382 3.719467 47 1 0 -2.168096 6.508994 3.625462 48 1 0 -1.191316 7.382891 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380012 3.414398 5.618626 3.009328 0.000000 6 N 6.192345 4.683675 5.747295 3.118035 1.348478 7 N 7.487633 4.518329 5.757471 4.808684 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572978 13.232545 9.015957 10.429891 10 C 7.357273 5.147801 5.797555 4.234682 2.076074 11 C 6.301036 3.302321 5.621485 4.130545 1.343359 12 C 3.965782 2.907140 5.890827 2.415277 1.441415 13 C 3.993297 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753645 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237487 9.477732 4.997951 5.947318 18 C 2.538716 6.272165 8.767033 4.106249 5.462211 19 C 8.172784 11.462227 12.324360 7.987082 9.424563 20 C 3.975968 7.545814 9.497681 4.781326 6.237375 21 C 4.689598 8.625908 10.863463 6.114798 7.253301 22 C 6.060854 9.842609 11.677595 6.992804 8.189341 23 C 6.749917 10.109856 11.270393 6.778949 8.243022 24 C 6.283563 9.211689 9.961837 5.607204 7.366581 25 C 4.971300 7.901905 9.003831 4.474277 6.315883 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501671 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827427 2.344307 3.601858 4.779091 4.378071 31 C 5.525191 1.356578 4.054270 3.667802 3.344511 32 H 8.274138 6.195306 6.191487 4.912752 3.114164 33 H 6.218848 2.663354 5.854339 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126574 10.551157 6.055241 6.847553 37 H 4.412084 8.637362 11.384234 6.627989 7.490585 38 H 6.755334 10.698773 12.728225 8.018049 9.043278 39 H 7.106302 9.653181 9.809857 5.776408 7.690989 40 H 4.913043 7.292617 7.985898 3.601569 5.789194 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261580 2.556965 4.498578 5.743262 5.031817 44 H 3.697492 2.321898 6.404437 3.345359 2.051927 45 H 3.620779 3.891052 6.706746 2.572892 2.055824 46 H 4.226027 4.804993 5.412769 2.561887 5.209360 47 H 3.540350 4.577471 6.403788 3.900652 5.932791 48 H 4.648123 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796267 12.006422 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849830 0.000000 11 C 2.201876 1.317602 5.759331 11.722324 2.081982 12 C 2.438211 3.586493 3.289156 9.915027 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226274 14 C 4.645911 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133929 10.287082 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448903 8.093884 2.300771 7.744608 7.703634 18 C 5.726563 7.611442 1.376269 6.844333 7.031903 19 C 8.870108 11.088808 6.465764 1.159165 9.978329 20 C 6.204461 8.280981 2.455568 5.378260 7.499944 21 C 7.201157 9.237238 3.728507 4.819447 8.454415 22 C 7.945694 10.063155 4.866929 3.500989 9.153901 23 C 7.816406 10.028662 5.071023 2.586543 8.995762 24 C 6.908115 9.155858 4.228953 3.502546 8.103959 25 C 6.045029 8.246356 2.849688 4.821681 7.312674 26 C 3.639746 4.166816 4.413383 11.320060 4.272196 27 C 4.019919 4.535687 5.173060 11.537773 4.481426 28 C 4.987102 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598566 30 C 5.306234 4.737845 6.659901 13.749198 5.426189 31 C 4.388560 4.271638 5.337406 12.510642 4.784019 32 H 2.094071 2.144406 6.871434 10.871475 1.077299 33 H 3.224688 2.146233 6.090824 12.475549 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011622 36 H 7.335364 8.951987 3.340207 7.704441 8.568947 37 H 7.587709 9.486847 4.073723 5.620265 8.821165 38 H 8.809238 10.877767 5.824968 3.481228 9.984863 39 H 7.095729 9.354207 4.862769 3.484676 8.225611 40 H 5.515347 7.699833 2.492520 5.633741 6.776357 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761339 8.250321 14.929340 6.365874 43 H 6.061416 5.212366 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765421 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935610 3.808060 46 H 5.622645 7.067052 2.926144 9.532363 6.707715 47 H 6.655163 7.842921 3.442548 10.482096 7.720817 48 H 5.889253 6.796279 4.133891 11.228942 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731214 8.840058 8.887353 8.883168 9.191971 20 C 7.543064 5.242807 5.253157 4.913392 5.438836 21 C 8.522846 6.303611 6.508266 6.130714 6.727515 22 C 9.478050 7.376855 7.568551 7.321245 7.830961 23 C 9.563543 7.551226 7.590091 7.509482 7.869114 24 C 8.703820 6.694720 6.549657 6.559681 6.806537 25 C 7.658355 5.494625 5.295496 5.201497 5.506299 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633793 2.525196 3.555856 3.570381 28 C 4.588009 4.769669 3.793192 4.696824 4.574577 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922953 5.584504 5.823650 4.937167 5.689682 37 H 8.692435 6.476406 6.810656 6.305108 7.012927 38 H 10.300700 8.246711 8.533922 8.253621 8.808248 39 H 9.012244 7.143683 6.881397 7.027709 7.141104 40 H 7.121697 4.993675 4.564471 4.567913 4.731884 41 H 4.508348 3.890295 2.720842 3.782160 3.658524 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210125 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468962 7.879734 11.890312 8.746480 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052054 8.484769 7.715499 10.082925 8.017579 33 H 5.477829 7.192274 7.023136 11.447384 8.015576 34 H 2.482994 4.227699 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815107 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679158 8.599749 13.561367 9.809290 44 H 3.046475 4.663576 4.600958 9.540944 5.745946 45 H 2.627854 3.925925 3.451818 7.858086 4.312725 46 H 2.745332 4.785571 4.143137 8.473793 5.016503 47 H 2.699556 4.527748 4.395856 9.378602 5.559729 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055809 9.006737 7.895922 6.684612 27 C 8.710158 9.624334 9.379915 8.153305 7.059981 28 C 10.087067 11.005989 10.743994 9.499086 8.426177 29 C 10.820697 11.836544 11.702804 10.517661 9.367351 30 C 10.277192 11.386838 11.413550 10.326485 9.094318 31 C 8.920616 10.049479 10.131260 9.093674 7.833731 32 H 8.930962 9.494533 9.221118 8.336568 7.697447 33 H 8.978462 10.029727 10.220524 9.389408 8.261660 34 H 5.155891 6.033400 5.851864 4.713777 3.531422 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292158 9.094463 8.717538 7.434478 6.438745 42 H 11.895451 12.902691 12.743286 11.538726 10.407951 43 H 10.986009 12.145941 12.257743 11.220829 9.958782 44 H 6.703889 7.875574 8.210810 7.454202 6.206369 45 H 5.301615 6.350083 6.570064 5.804462 4.638551 46 H 6.367072 7.341714 7.213396 6.059438 4.839727 47 H 6.751954 7.895612 8.041555 7.077707 5.777257 48 H 7.782841 8.869979 8.853390 7.735735 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156696 5.741484 6.295207 6.289747 33 H 3.372160 4.275032 4.701522 4.417224 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259370 9.530758 9.937009 9.109771 37 H 8.321526 9.153162 10.512188 11.130700 10.464710 38 H 10.034539 10.649925 12.032403 12.830707 12.332761 39 H 8.115942 8.191270 9.489116 10.602113 10.550886 40 H 5.859801 6.114932 7.462982 8.459462 8.282730 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917093 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760226 9.330533 8.029699 5.263589 5.198598 37 H 9.090246 9.370198 9.046069 5.700984 6.825395 38 H 10.980986 10.308056 10.831911 7.061984 8.935436 39 H 9.390442 8.351552 9.764941 4.975096 8.040534 40 H 7.078897 7.175826 7.736624 2.709709 5.586507 41 H 3.358034 5.072416 4.971996 3.152421 4.414308 42 H 3.376654 6.981776 5.190666 6.903739 5.944638 43 H 2.129093 6.970833 3.771628 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379489 2.562864 3.053879 47 H 4.501121 8.583173 6.690101 3.850249 2.510663 48 H 3.199863 7.605611 5.764095 3.660762 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846367 10.143836 7.368290 5.441939 42 H 10.992159 12.208854 13.901591 11.584589 9.481015 43 H 9.604299 11.088605 13.058005 11.499184 9.193494 44 H 5.524518 6.708725 8.680312 7.995889 5.790320 45 H 4.823553 5.486654 7.197584 6.331375 4.286168 46 H 5.803044 6.808356 8.363363 6.282989 3.964135 47 H 5.430697 6.943144 8.821892 7.489580 5.120623 48 H 6.718800 8.075276 9.859769 7.988818 5.621841 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458660847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060255144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 1480. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000059 0.000003434 0.000000989 2 9 0.000002071 0.000003007 0.000001362 3 9 -0.000001116 -0.000000833 -0.000000504 4 8 -0.000000571 -0.000000741 -0.000000336 5 7 0.000002915 -0.000000752 0.000000482 6 7 0.000002919 -0.000002337 0.000000009 7 7 0.000004774 -0.000001805 0.000000561 8 7 -0.000001029 0.000000641 -0.000000020 9 7 -0.000002966 -0.000005513 -0.000002290 10 6 0.000004013 -0.000002828 0.000000033 11 6 0.000004177 -0.000000495 0.000000797 12 6 0.000001988 0.000000394 0.000000575 13 6 0.000000293 0.000000708 0.000000276 14 6 -0.000000585 0.000002125 0.000000477 15 6 -0.000002342 0.000002350 0.000000154 16 6 -0.000000650 0.000001961 0.000000416 17 6 -0.000000385 0.000002204 0.000000549 18 6 -0.000000954 0.000000776 0.000000061 19 6 -0.000002631 -0.000004422 -0.000001907 20 6 -0.000001372 -0.000000542 -0.000000515 21 6 -0.000000993 -0.000000603 -0.000000402 22 6 -0.000001451 -0.000001848 -0.000000864 23 6 -0.000002228 -0.000003113 -0.000001400 24 6 -0.000002573 -0.000003082 -0.000001553 25 6 -0.000002141 -0.000001825 -0.000001018 26 6 0.000000323 0.000000900 0.000000352 27 6 -0.000000437 -0.000000105 -0.000000100 28 6 -0.000000364 0.000000175 -0.000000101 29 6 0.000000515 0.000001311 0.000000527 30 6 0.000001341 0.000002271 0.000001019 31 6 0.000001298 0.000002025 0.000000846 32 1 0.000004204 -0.000004163 -0.000000258 33 1 0.000004469 0.000000731 0.000001236 34 1 -0.000000800 -0.000000740 -0.000000416 35 1 0.000000056 0.000003149 0.000000949 36 1 -0.000000294 0.000002612 0.000000703 37 1 -0.000000395 0.000000361 0.000000015 38 1 -0.000001147 -0.000001886 -0.000000832 39 1 -0.000003149 -0.000004071 -0.000001919 40 1 -0.000002416 -0.000001795 -0.000001071 41 1 -0.000001090 -0.000001054 -0.000000551 42 1 0.000000560 0.000001453 0.000000569 43 1 0.000002029 0.000003234 0.000001415 44 1 0.000002622 0.000001494 0.000001043 45 1 0.000001883 -0.000000036 0.000000394 46 1 -0.000003001 0.000001319 -0.000000299 47 1 -0.000002961 0.000003388 0.000000322 48 1 -0.000002351 0.000002564 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001875 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 0.000000020 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= -2.96D-11 DEPred=-4.41D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.25617736D-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: 0.75490 0.24510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 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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=-3.828890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099846 6.702090 2 9 0 -1.709371 11.024742 3.033178 3 9 0 2.316051 9.186777 -0.079999 4 8 0 1.179736 8.318074 4.482422 5 7 0 1.080718 11.283619 4.984207 6 7 0 2.361050 11.070239 5.349736 7 7 0 2.169856 13.016214 4.216802 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571151 4.011306 12.033605 10 6 0 2.970072 12.136241 4.868195 11 6 0 0.988187 12.440469 4.307634 12 6 0 0.046265 10.312487 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255323 7.085042 3.484850 16 6 0 -1.424480 7.891937 5.821394 17 6 0 -2.169788 7.374154 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523231 11.316915 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202977 6.285365 10.081252 22 6 0 0.691526 5.673582 10.937464 23 6 0 1.888499 5.153227 10.435198 24 6 0 2.174753 5.253200 9.071241 25 6 0 1.270545 5.864690 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312083 9.638368 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617436 11.000294 0.958846 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028805 12.286915 4.998410 33 1 0 0.053854 12.812392 3.921323 34 1 0 1.008405 7.866713 5.325723 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727058 7.230040 8.978982 37 1 0 -1.115738 6.699175 10.485763 38 1 0 0.474547 5.601389 11.993170 39 1 0 3.099656 4.850660 8.684554 40 1 0 1.485458 5.937129 7.167382 41 1 0 1.940661 8.479210 2.377249 42 1 0 0.521427 10.872236 -0.870348 43 1 0 -1.345853 11.710565 0.596876 44 1 0 -0.908392 10.830185 5.203844 45 1 0 0.195534 9.918140 6.240521 46 1 0 -0.401519 6.452382 3.719472 47 1 0 -2.168089 6.508991 3.625463 48 1 0 -1.191308 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380004 3.414400 5.618627 3.009327 0.000000 6 N 6.192335 4.683678 5.747301 3.118036 1.348478 7 N 7.487625 4.518332 5.757470 4.808681 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572982 13.232542 9.015957 10.429899 10 C 7.357263 5.147805 5.797560 4.234681 2.076074 11 C 6.301029 3.302323 5.621481 4.130542 1.343359 12 C 3.965774 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947312 18 C 2.538716 6.272165 8.767031 4.106248 5.462210 19 C 8.172784 11.462231 12.324357 7.987082 9.424571 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625907 10.863458 6.114794 7.253295 22 C 6.060854 9.842610 11.677590 6.992801 8.189338 23 C 6.749917 10.109860 11.270390 6.778949 8.243029 24 C 6.283563 9.211695 9.961837 5.607208 7.366595 25 C 4.971300 7.901910 9.003831 4.474281 6.315896 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274128 6.195311 6.191496 4.912752 3.114164 33 H 6.218844 2.663354 5.854331 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055238 6.847546 37 H 4.412085 8.637358 11.384228 6.627981 7.490571 38 H 6.755335 10.698772 12.728219 8.018043 9.043271 39 H 7.106301 9.653190 9.809859 5.776415 7.691010 40 H 4.913042 7.292625 7.985901 3.601579 5.789216 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697485 2.321897 6.404437 3.345359 2.051927 45 H 3.620769 3.891052 6.706747 2.572892 2.055823 46 H 4.226031 4.804993 5.412770 2.561888 5.209360 47 H 3.540358 4.577471 6.403788 3.900653 5.932791 48 H 4.648128 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722334 2.081982 12 C 2.438211 3.586493 3.289159 9.915034 3.465775 13 C 3.204470 4.416957 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133925 10.287075 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183428 17 C 6.448894 8.093878 2.300771 7.744608 7.703625 18 C 5.726560 7.611441 1.376269 6.844332 7.031900 19 C 8.870113 11.088816 6.465763 1.159165 9.978336 20 C 6.204460 8.280983 2.455568 5.378260 7.499944 21 C 7.201146 9.237232 3.728506 4.819447 8.454405 22 C 7.945686 10.063152 4.866928 3.500989 9.153894 23 C 7.816410 10.028668 5.071023 2.586543 8.995767 24 C 6.908130 9.155873 4.228953 3.502546 8.103974 25 C 6.045042 8.246369 2.849688 4.821681 7.312688 26 C 3.639751 4.166816 4.413383 11.320061 4.272199 27 C 4.019925 4.535685 5.173060 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863239 5.143186 29 C 5.577325 5.074916 7.181752 13.920876 5.598572 30 C 5.306240 4.737848 6.659901 13.749199 5.426195 31 C 4.388565 4.271640 5.337406 12.510644 4.784024 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475560 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335353 8.951980 3.340207 7.704441 8.568936 37 H 7.587690 9.486832 4.073721 5.620266 8.821145 38 H 8.809225 10.877758 5.824967 3.481229 9.984850 39 H 7.095753 9.354230 4.862769 3.484676 8.225636 40 H 5.515371 7.699855 2.492520 5.633741 6.776380 41 H 3.965582 4.901111 4.926607 10.764101 4.542948 42 H 6.489442 5.761341 8.250320 14.929339 6.365881 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765425 10.639974 4.106206 45 H 2.609654 4.194217 2.692460 8.935619 3.808059 46 H 5.622647 7.067051 2.926139 9.532354 6.707716 47 H 6.655164 7.842921 3.442545 10.482087 7.720818 48 H 5.889255 6.796278 4.133888 11.228934 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643584 4.773658 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731223 8.840065 8.887355 8.883167 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522843 6.303608 6.508263 6.130713 6.727514 22 C 9.478049 7.376855 7.568549 7.321244 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869108 24 C 8.703834 6.694732 6.549661 6.559680 6.806529 25 C 7.658368 5.494636 5.295501 5.201496 5.506291 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588006 4.769670 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922948 5.584498 5.823648 4.937168 5.689685 37 H 8.692424 6.476397 6.810650 6.305107 7.012928 38 H 10.300695 8.246707 8.533918 8.253620 8.808246 39 H 9.012265 7.143699 6.881404 7.027708 7.141094 40 H 7.121717 4.993692 4.564480 4.567913 4.731873 41 H 4.508344 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498133 6.778726 6.559769 11.432963 7.716138 32 H 7.052052 8.484759 7.715495 10.082930 8.017577 33 H 5.477829 7.192273 7.023138 11.447395 8.015581 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720945 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663573 4.600960 9.540952 5.745951 45 H 2.627852 3.925918 3.451818 7.858094 4.312729 46 H 2.745332 4.785572 4.143134 8.473784 5.016497 47 H 2.699557 4.527752 4.395855 9.378594 5.559726 48 H 3.427598 5.714355 5.376026 10.151399 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015668 9.055807 9.006738 7.895925 6.684615 27 C 8.710154 9.624331 9.379914 8.153306 7.059983 28 C 10.087063 11.005985 10.743993 9.499087 8.426179 29 C 10.820694 11.836541 11.702804 10.517663 9.367353 30 C 10.277189 11.386837 11.413551 10.326488 9.094321 31 C 8.920613 10.049477 10.131261 9.093678 7.833735 32 H 8.930950 9.494523 9.221121 8.336583 7.697460 33 H 8.978462 10.029730 10.220533 9.389422 8.261673 34 H 5.155887 6.033397 5.851863 4.713780 3.531426 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292153 9.094458 8.717535 7.434478 6.438747 42 H 11.895448 12.902688 12.743285 11.538728 10.407953 43 H 10.986008 12.145940 12.257745 11.220833 9.958786 44 H 6.703888 7.875576 8.210818 7.454214 6.206380 45 H 5.301611 6.350083 6.570071 5.804476 4.638565 46 H 6.367069 7.341709 7.213388 6.059426 4.839717 47 H 6.751954 7.895610 8.041548 7.077696 5.777247 48 H 7.782839 8.869975 8.853383 7.735726 6.466104 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156701 5.741493 6.295216 6.289755 33 H 3.372154 4.275024 4.701514 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321521 9.153156 10.512182 11.130694 10.464705 38 H 10.034535 10.649920 12.032398 12.830703 12.332758 39 H 8.115948 8.191274 9.489119 10.602117 10.550892 40 H 5.859808 6.114937 7.462987 8.459467 8.282735 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330520 8.029697 5.263586 5.198599 37 H 9.090241 9.370176 9.046062 5.700977 6.825394 38 H 10.980984 10.308040 10.831910 7.061979 8.935435 39 H 9.390448 8.351578 9.764960 4.975102 8.040535 40 H 7.078904 7.175850 7.736641 2.709719 5.586507 41 H 3.358034 5.072420 4.971988 3.152420 4.414308 42 H 3.376654 6.981786 5.190658 6.903739 5.944637 43 H 2.129093 6.970842 3.771625 6.532972 4.526657 44 H 2.967607 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352684 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605614 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846360 10.143830 7.368292 5.441944 42 H 10.992158 12.208849 13.901587 11.584592 9.481019 43 H 9.604298 11.088601 13.058002 11.499190 9.193499 44 H 5.524514 6.708718 8.680311 7.995906 5.790336 45 H 4.823545 5.486642 7.197580 6.331395 4.286189 46 H 5.803046 6.808356 8.363359 6.282975 3.964120 47 H 5.430702 6.943149 8.821893 7.489565 5.120607 48 H 6.718803 8.075277 9.859766 7.988807 5.621830 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458498525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060092818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2565 2453. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000098 0.000003411 0.000000988 2 9 0.000002057 0.000003022 0.000001370 3 9 -0.000001131 -0.000000827 -0.000000498 4 8 -0.000000583 -0.000000716 -0.000000354 5 7 0.000003086 -0.000000741 0.000000460 6 7 0.000002931 -0.000002315 -0.000000029 7 7 0.000004795 -0.000001790 0.000000562 8 7 -0.000001038 0.000000668 -0.000000001 9 7 -0.000003015 -0.000005462 -0.000002329 10 6 0.000003968 -0.000002937 0.000000065 11 6 0.000004114 -0.000000409 0.000000841 12 6 0.000001978 0.000000375 0.000000571 13 6 0.000000311 0.000000632 0.000000262 14 6 -0.000000611 0.000002116 0.000000485 15 6 -0.000002331 0.000002365 0.000000165 16 6 -0.000000571 0.000001935 0.000000453 17 6 -0.000000423 0.000002196 0.000000552 18 6 -0.000000919 0.000000786 -0.000000016 19 6 -0.000002479 -0.000004540 -0.000001767 20 6 -0.000001366 -0.000000554 -0.000000477 21 6 -0.000001028 -0.000000600 -0.000000456 22 6 -0.000001520 -0.000001834 -0.000000850 23 6 -0.000002252 -0.000003082 -0.000001476 24 6 -0.000002532 -0.000003069 -0.000001587 25 6 -0.000002179 -0.000001786 -0.000001023 26 6 0.000000390 0.000000858 0.000000355 27 6 -0.000000410 -0.000000108 -0.000000158 28 6 -0.000000348 0.000000127 -0.000000015 29 6 0.000000533 0.000001308 0.000000505 30 6 0.000001343 0.000002303 0.000000949 31 6 0.000001231 0.000002065 0.000000904 32 1 0.000004202 -0.000004159 -0.000000274 33 1 0.000004426 0.000000732 0.000001232 34 1 -0.000000809 -0.000000745 -0.000000399 35 1 0.000000051 0.000003169 0.000000941 36 1 -0.000000301 0.000002620 0.000000699 37 1 -0.000000397 0.000000330 0.000000014 38 1 -0.000001152 -0.000001912 -0.000000802 39 1 -0.000003130 -0.000004055 -0.000001909 40 1 -0.000002404 -0.000001778 -0.000001067 41 1 -0.000001112 -0.000001045 -0.000000565 42 1 0.000000555 0.000001462 0.000000562 43 1 0.000002030 0.000003241 0.000001421 44 1 0.000002579 0.000001511 0.000001033 45 1 0.000001883 -0.000000044 0.000000420 46 1 -0.000002999 0.000001316 -0.000000296 47 1 -0.000002968 0.000003381 0.000000322 48 1 -0.000002358 0.000002573 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001875 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 0.000000027 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= 7.73D-12 DEPred=-3.83D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.70285478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000041 0.000004 NO Predicted change in Energy=-1.377888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901373 8.099805 6.702074 2 9 0 -1.709356 11.024761 3.033199 3 9 0 2.316026 9.186772 -0.080016 4 8 0 1.179729 8.318049 4.482406 5 7 0 1.080743 11.283598 4.984203 6 7 0 2.361081 11.070200 5.349699 7 7 0 2.169879 13.016198 4.216805 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571163 4.011366 12.033633 10 6 0 2.970102 12.136205 4.868162 11 6 0 0.988206 12.440462 4.307656 12 6 0 0.046286 10.312471 5.238153 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255446 8.315259 4.392887 15 6 0 -1.255349 7.085052 3.484841 16 6 0 -1.424484 7.891932 5.821391 17 6 0 -2.169804 7.374115 8.069775 18 6 0 -0.875855 7.028286 7.794868 19 6 0 2.817534 4.523277 11.316937 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203010 6.285320 10.081245 22 6 0 0.691497 5.673551 10.937463 23 6 0 1.888504 5.153257 10.435213 24 6 0 2.174785 5.253275 9.071265 25 6 0 1.270573 5.864750 8.223008 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219074 9.180634 1.990390 28 6 0 1.312068 9.638369 0.689184 29 6 0 0.412572 10.539335 0.150880 30 6 0 -0.617433 11.000314 0.958860 31 6 0 -0.707417 10.540689 2.257249 32 1 0 4.028839 12.286866 4.998354 33 1 0 0.053867 12.812401 3.921373 34 1 0 1.008403 7.866695 5.325711 35 1 0 -2.084546 8.968651 4.122049 36 1 0 -2.727081 7.229989 8.978962 37 1 0 -1.115798 6.699081 10.485744 38 1 0 0.474496 5.601323 11.993162 39 1 0 3.099713 4.850783 8.684590 40 1 0 1.485510 5.937224 7.167407 41 1 0 1.940644 8.479191 2.377229 42 1 0 0.521416 10.872256 -0.870342 43 1 0 -1.345845 11.710596 0.596899 44 1 0 -0.908368 10.830177 5.203859 45 1 0 0.195562 9.918118 6.240521 46 1 0 -0.401550 6.452381 3.719450 47 1 0 -2.168120 6.509008 3.625457 48 1 0 -1.191342 7.382905 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841169 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650801 4.215838 4.781374 0.000000 5 N 5.380043 3.414391 5.618623 3.009332 0.000000 6 N 6.192382 4.683663 5.747272 3.118032 1.348478 7 N 7.487662 4.518319 5.757476 4.808694 2.185639 8 N 2.551289 5.224844 7.397070 2.801741 4.519854 9 N 9.329233 12.572963 13.232561 9.015959 10.429862 10 C 7.357307 5.147788 5.797537 4.234684 2.076073 11 C 6.301061 3.302316 5.621501 4.130558 1.343359 12 C 3.965810 2.907139 5.890826 2.415277 1.441416 13 C 3.993308 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753627 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298889 17 C 1.712432 6.237493 9.477736 4.997960 5.947341 18 C 2.538716 6.272163 8.767038 4.106254 5.462215 19 C 8.172785 11.462213 12.324375 7.987085 9.424537 20 C 3.975968 7.545808 9.497690 4.781330 6.237368 21 C 4.689597 8.625910 10.863479 6.114815 7.253319 22 C 6.060853 9.842608 11.677613 6.992818 8.189349 23 C 6.749918 10.109845 11.270406 6.778952 8.243001 24 C 6.283565 9.211669 9.961842 5.607193 7.366533 25 C 4.971302 7.901886 9.003832 4.474264 6.315838 26 C 5.201642 2.364701 3.614795 2.347822 2.873778 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605158 29 C 7.736387 3.611922 2.346460 4.927956 4.935726 30 C 6.827433 2.344307 3.601858 4.779091 4.378064 31 C 5.525199 1.356578 4.054270 3.667801 3.344504 32 H 8.274175 6.195290 6.191458 4.912752 3.114164 33 H 6.218866 2.663356 5.854371 4.667067 2.126339 34 H 4.151514 4.755545 5.716149 0.971719 3.434689 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126581 10.551161 6.055250 6.847581 37 H 4.412082 8.637375 11.384257 6.628015 7.490630 38 H 6.755332 10.698777 12.728248 8.018068 9.043301 39 H 7.106304 9.653153 9.809856 5.776386 7.690918 40 H 4.913047 7.292590 7.985890 3.601536 5.789122 41 H 6.503334 4.498079 2.584499 2.244265 3.924341 42 H 8.760334 4.498581 2.585749 5.967349 5.895570 43 H 7.261587 2.556965 4.498578 5.743262 5.031808 44 H 3.697519 2.321898 6.404438 3.345359 2.051926 45 H 3.620815 3.891052 6.706744 2.572892 2.055824 46 H 4.226012 4.804992 5.412767 2.561886 5.209362 47 H 3.540320 4.577472 6.403789 3.900652 5.932791 48 H 4.648106 3.726062 4.680297 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840779 6.682902 0.000000 9 N 9.796245 12.006390 7.607506 0.000000 10 C 1.318768 1.356101 6.142724 10.849804 0.000000 11 C 2.201876 1.317602 5.759321 11.722289 2.081982 12 C 2.438211 3.586494 3.289143 9.915001 3.465775 13 C 3.204462 4.416962 2.956864 9.967431 4.226271 14 C 4.645907 5.819165 2.464154 10.010028 5.716709 15 C 5.695408 6.888138 3.133942 10.287109 6.729202 16 C 4.965318 6.461597 1.301107 8.866072 6.183436 17 C 6.448936 8.093906 2.300771 7.744609 7.703665 18 C 5.726576 7.611446 1.376269 6.844334 7.031914 19 C 8.870089 11.088780 6.465766 1.159165 9.978308 20 C 6.204464 8.280975 2.455568 5.378261 7.499945 21 C 7.201192 9.237260 3.728509 4.819447 8.454450 22 C 7.945718 10.063166 4.866931 3.500989 9.153925 23 C 7.816393 10.028639 5.071025 2.586543 8.995747 24 C 6.908066 9.155806 4.228954 3.502546 8.103908 25 C 6.044983 8.246309 2.849687 4.821681 7.312628 26 C 3.639731 4.166817 4.413381 11.320058 4.272185 27 C 4.019900 4.535692 5.173062 11.537781 4.481413 28 C 4.987080 4.958798 6.515460 12.863249 5.143162 29 C 5.577295 5.074911 7.181753 13.920880 5.598544 30 C 5.306213 4.737837 6.659899 13.749194 5.426168 31 C 4.388543 4.271631 5.337403 12.510635 4.784002 32 H 2.094071 2.144406 6.871431 10.871454 1.077299 33 H 3.224688 2.146234 6.090811 12.475510 3.139757 34 H 3.477465 5.394078 1.976847 8.150308 4.720840 35 H 5.068257 5.872967 3.315119 10.915808 6.011617 36 H 7.335405 8.952014 3.340207 7.704442 8.568986 37 H 7.587775 9.486898 4.073726 5.620265 8.821231 38 H 8.809281 10.877795 5.824970 3.481228 9.984906 39 H 7.095649 9.354128 4.862768 3.484677 8.225527 40 H 5.515263 7.699759 2.492518 5.633741 6.776275 41 H 3.965561 4.901125 4.926612 10.764116 4.542938 42 H 6.489411 5.761335 8.250322 14.929345 6.365850 43 H 6.061396 5.212354 7.413742 14.637418 6.087054 44 H 3.281490 3.902380 3.765405 10.639934 4.106206 45 H 2.609661 4.194216 2.692442 8.935578 3.808063 46 H 5.622641 7.067057 2.926163 9.532400 6.707714 47 H 6.655159 7.842923 3.442563 10.482128 7.720815 48 H 5.889244 6.796281 4.133903 11.228971 6.768181 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056518 4.643605 4.773668 3.904012 4.684165 18 C 6.702763 4.262981 4.240913 3.657030 4.327075 19 C 10.731183 8.840034 8.887349 8.883173 9.191997 20 C 7.543052 5.242796 5.253156 4.913394 5.438850 21 C 8.522858 6.303621 6.508276 6.130717 6.727521 22 C 9.478052 7.376856 7.568558 7.321249 7.830972 23 C 9.563517 7.551205 7.590087 7.509486 7.869137 24 C 8.703770 6.694679 6.549641 6.559684 6.806568 25 C 7.658309 5.494585 5.295479 5.201499 5.506328 26 C 3.282512 2.527398 1.516877 2.515965 3.004962 27 C 4.006183 3.633793 2.525196 3.555856 3.570381 28 C 4.588023 4.769668 3.793192 4.696824 4.574577 29 C 4.606997 5.105485 4.333715 5.071826 5.082256 30 C 3.983282 4.384746 3.832076 4.405578 4.702849 31 C 3.269318 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122992 6.638065 7.567842 33 H 1.077285 2.825529 3.692181 4.707537 5.891276 34 H 4.685744 2.629669 1.919821 2.489254 3.020653 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922972 5.584524 5.823659 4.937166 5.689672 37 H 8.692472 6.476437 6.810677 6.305113 7.012924 38 H 10.300716 8.246723 8.533935 8.253626 8.808255 39 H 9.012173 7.143626 6.881372 7.027711 7.141143 40 H 7.121629 4.993613 4.564441 4.567915 4.731925 41 H 4.508365 3.890295 2.720843 3.782160 3.658524 42 H 5.430361 6.152464 5.413039 6.115312 6.038826 43 H 4.444122 5.043215 4.676256 5.093722 5.453811 44 H 2.644465 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175316 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815332 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192243 5.725321 10.266961 6.739079 27 C 4.829671 7.190753 6.535541 10.546588 7.370390 28 C 6.072751 8.468966 7.879738 11.890320 8.746486 29 C 6.522133 8.910453 8.509880 12.909594 9.522337 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559769 11.432955 7.716135 32 H 7.052061 8.484805 7.715515 10.082909 8.017585 33 H 5.477828 7.192280 7.023128 11.447349 8.015558 34 H 2.482997 4.227709 3.217156 7.095504 3.813922 35 H 2.117255 4.258444 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143747 41 H 4.850898 7.107887 6.276034 9.815119 6.929834 42 H 7.579456 9.970223 9.581980 13.932389 10.590948 43 H 6.471762 8.679162 8.599749 13.561360 9.809288 44 H 3.046474 4.663588 4.600952 9.540915 5.745930 45 H 2.627860 3.925949 3.451820 7.858056 4.312712 46 H 2.745334 4.785566 4.143147 8.473828 5.016523 47 H 2.699555 4.527733 4.395860 9.378632 5.559744 48 H 3.427597 5.714346 5.376033 10.151433 6.476093 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015681 9.055818 9.006736 7.895911 6.684600 27 C 8.710172 9.624348 9.379922 8.153301 7.059976 28 C 10.087081 11.006003 10.744002 9.499084 8.426174 29 C 10.820708 11.836554 11.702808 10.517656 9.367345 30 C 10.277199 11.386844 11.413547 10.326474 9.094307 31 C 8.920622 10.049483 10.131254 9.093660 7.833717 32 H 8.931006 9.494566 9.221108 8.336517 7.697401 33 H 8.978463 10.029719 10.220493 9.389359 8.261615 34 H 5.155906 6.033412 5.851865 4.713765 3.531408 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911762 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292176 9.094481 8.717549 7.434479 6.438744 42 H 11.895463 12.902702 12.743290 11.538723 10.407947 43 H 10.986015 12.145943 12.257738 11.220816 9.958770 44 H 6.703890 7.875568 8.210784 7.454160 6.206328 45 H 5.301627 6.350084 6.570038 5.804412 4.638501 46 H 6.367085 7.341733 7.213428 6.059479 4.839767 47 H 6.751954 7.895621 8.041581 7.077748 5.777296 48 H 7.782848 8.869992 8.853414 7.735766 6.466141 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156853 5.156676 5.741457 6.295177 6.289720 33 H 3.372181 4.275059 4.701552 4.417252 3.537059 34 H 3.182257 3.590987 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035572 36 H 7.235232 8.259376 9.530762 9.937013 9.109775 37 H 8.321546 9.153184 10.512209 11.130718 10.464726 38 H 10.034553 10.649944 12.032422 12.830723 12.332771 39 H 8.115923 8.191259 9.489108 10.602102 10.550868 40 H 5.859778 6.114916 7.462970 8.459448 8.282711 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359913 3.613784 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744120 0.000000 33 H 2.917111 4.151684 0.000000 34 H 4.416984 5.363591 5.229083 0.000000 35 H 2.800941 7.010844 4.403123 3.497062 0.000000 36 H 7.760232 9.330578 8.029707 5.263599 5.198595 37 H 9.090262 9.370276 9.046091 5.701008 6.825396 38 H 10.980995 10.308112 10.831914 7.062002 8.935435 39 H 9.390420 8.351463 9.764875 4.975075 8.040532 40 H 7.078874 7.175741 7.736562 2.709673 5.586506 41 H 3.358034 5.072401 4.972023 3.152423 4.414308 42 H 3.376654 6.981743 5.190693 6.903740 5.944638 43 H 2.129093 6.970805 3.771644 6.532972 4.526658 44 H 2.967608 5.151717 2.549486 3.531442 2.453362 45 H 4.131515 4.674179 3.711522 2.388708 3.253967 46 H 4.352683 7.436743 6.379500 2.562874 3.053879 47 H 4.501122 8.583169 6.690108 3.850257 2.510663 48 H 3.199862 7.605601 5.764108 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269028 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289723 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181139 8.846392 10.143860 7.368283 5.441925 42 H 10.992162 12.208872 13.901607 11.584580 9.481003 43 H 9.604303 11.088619 13.058012 11.499164 9.193474 44 H 5.524533 6.708747 8.680315 7.995834 5.790264 45 H 4.823581 5.486692 7.197597 6.331308 4.286094 46 H 5.803037 6.808359 8.363377 6.283039 3.964188 47 H 5.430678 6.943129 8.821893 7.489633 5.120679 48 H 6.718789 8.075275 9.859778 7.988857 5.621878 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650315 4.327087 47 H 4.724578 6.817899 6.074934 4.769783 4.903834 48 H 3.318900 5.105521 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458097326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059691667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000009 0.000003514 0.000001065 2 9 0.000002085 0.000002980 0.000001375 3 9 -0.000001198 -0.000000808 -0.000000458 4 8 -0.000000426 -0.000000778 -0.000000282 5 7 0.000002687 -0.000000780 0.000000785 6 7 0.000002973 -0.000002433 -0.000000205 7 7 0.000004659 -0.000001847 0.000000683 8 7 -0.000000938 0.000000655 -0.000000156 9 7 -0.000002966 -0.000005519 -0.000002317 10 6 0.000003991 -0.000002636 0.000000081 11 6 0.000004321 -0.000000727 0.000000426 12 6 0.000002081 0.000000582 0.000000599 13 6 0.000000129 0.000000651 0.000000357 14 6 -0.000000471 0.000002244 0.000000469 15 6 -0.000002426 0.000002332 0.000000142 16 6 -0.000000837 0.000001914 0.000000479 17 6 -0.000000474 0.000002216 0.000000538 18 6 -0.000000964 0.000000813 0.000000104 19 6 -0.000002708 -0.000004364 -0.000001935 20 6 -0.000001418 -0.000000545 -0.000000465 21 6 -0.000000997 -0.000000591 -0.000000310 22 6 -0.000001545 -0.000001801 -0.000000882 23 6 -0.000002112 -0.000003173 -0.000001367 24 6 -0.000002634 -0.000003044 -0.000001621 25 6 -0.000001981 -0.000001925 -0.000001058 26 6 0.000000424 0.000000868 0.000000312 27 6 -0.000000446 -0.000000162 0.000000002 28 6 -0.000000236 0.000000145 -0.000000294 29 6 0.000000534 0.000001305 0.000000550 30 6 0.000001266 0.000002308 0.000001119 31 6 0.000001211 0.000002087 0.000000735 32 1 0.000004216 -0.000004185 -0.000000235 33 1 0.000004531 0.000000833 0.000001275 34 1 -0.000000823 -0.000000720 -0.000000466 35 1 0.000000053 0.000003109 0.000000936 36 1 -0.000000287 0.000002556 0.000000722 37 1 -0.000000373 0.000000363 0.000000015 38 1 -0.000001160 -0.000001881 -0.000000800 39 1 -0.000003127 -0.000004080 -0.000001933 40 1 -0.000002413 -0.000001804 -0.000001079 41 1 -0.000001119 -0.000001026 -0.000000517 42 1 0.000000583 0.000001453 0.000000536 43 1 0.000002028 0.000003228 0.000001424 44 1 0.000002618 0.000001485 0.000001066 45 1 0.000001883 -0.000000099 0.000000386 46 1 -0.000002963 0.000001321 -0.000000299 47 1 -0.000002912 0.000003438 0.000000332 48 1 -0.000002311 0.000002529 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005519 RMS 0.000001878 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 0.000000054 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= 3.68D-11 DEPred=-1.38D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.52555725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36678 0.63322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 -0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 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D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.413943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901362 8.099833 6.702085 2 9 0 -1.709365 11.024749 3.033186 3 9 0 2.316041 9.186774 -0.080005 4 8 0 1.179733 8.318066 4.482416 5 7 0 1.080727 11.283612 4.984205 6 7 0 2.361062 11.070226 5.349723 7 7 0 2.169865 13.016208 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571156 4.011327 12.033614 10 6 0 2.970083 12.136228 4.868183 11 6 0 0.988195 12.440466 4.307640 12 6 0 0.046273 10.312482 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255332 7.085046 3.484847 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169794 7.374140 8.069784 18 6 0 -0.875850 7.028294 7.794871 19 6 0 2.817529 4.523248 11.316923 20 6 0 0.070060 6.386976 8.713326 21 6 0 -0.202990 6.285346 10.081249 22 6 0 0.691514 5.673568 10.937463 23 6 0 1.888501 5.153237 10.435203 24 6 0 2.174766 5.253229 9.071250 25 6 0 1.270556 5.864714 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539325 0.150877 30 6 0 -0.617435 11.000301 0.958851 31 6 0 -0.707420 10.540681 2.257242 32 1 0 4.028817 12.286897 4.998390 33 1 0 0.053860 12.812395 3.921339 34 1 0 1.008404 7.866707 5.325719 35 1 0 -2.084545 8.968642 4.122043 36 1 0 -2.727066 7.230022 8.978975 37 1 0 -1.115762 6.699136 10.485755 38 1 0 0.474526 5.601360 11.993167 39 1 0 3.099679 4.850709 8.684567 40 1 0 1.485479 5.937168 7.167391 41 1 0 1.940654 8.479202 2.377242 42 1 0 0.521423 10.872242 -0.870346 43 1 0 -1.345850 11.710576 0.596884 44 1 0 -0.908383 10.830183 5.203849 45 1 0 0.195545 9.918133 6.240521 46 1 0 -0.401530 6.452382 3.719465 47 1 0 -2.168100 6.508997 3.625462 48 1 0 -1.191320 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380018 3.414396 5.618626 3.009328 0.000000 6 N 6.192352 4.683673 5.747292 3.118035 1.348478 7 N 7.487638 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519862 9 N 9.329232 12.572975 13.232548 9.015958 10.429886 10 C 7.357279 5.147799 5.797553 4.234682 2.076074 11 C 6.301041 3.302320 5.621487 4.130547 1.343359 12 C 3.965788 2.907140 5.890828 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753642 3.991417 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477733 4.997953 5.947323 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172785 11.462225 12.324363 7.987083 9.424559 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625909 10.863466 6.114802 7.253306 22 C 6.060854 9.842610 11.677599 6.992808 8.189344 23 C 6.749917 10.109854 11.270395 6.778950 8.243019 24 C 6.283563 9.211685 9.961837 5.607201 7.366571 25 C 4.971301 7.901901 9.003830 4.474274 6.315873 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274145 6.195303 6.191484 4.912752 3.114164 33 H 6.218853 2.663354 5.854344 4.667054 2.126339 34 H 4.151506 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126576 10.551158 6.055242 6.847559 37 H 4.412084 8.637366 11.384239 6.627995 7.490597 38 H 6.755334 10.698776 12.728230 8.018053 9.043285 39 H 7.106302 9.653175 9.809856 5.776403 7.690974 40 H 4.913044 7.292611 7.985895 3.601561 5.789178 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697497 2.321898 6.404438 3.345359 2.051926 45 H 3.620786 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412768 2.561887 5.209360 47 H 3.540344 4.577472 6.403787 3.900652 5.932791 48 H 4.648120 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796264 12.006417 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849826 0.000000 11 C 2.201876 1.317602 5.759329 11.722318 2.081982 12 C 2.438211 3.586494 3.289154 9.915023 3.465775 13 C 3.204467 4.416959 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133931 10.287087 6.729204 16 C 4.965313 6.461594 1.301107 8.866071 6.183431 17 C 6.448909 8.093889 2.300771 7.744609 7.703640 18 C 5.726566 7.611444 1.376269 6.844333 7.031906 19 C 8.870105 11.088804 6.465764 1.159165 9.978326 20 C 6.204462 8.280981 2.455568 5.378261 7.499945 21 C 7.201165 9.237245 3.728508 4.819447 8.454424 22 C 7.945700 10.063160 4.866930 3.500990 9.153908 23 C 7.816404 10.028659 5.071024 2.586543 8.995760 24 C 6.908105 9.155847 4.228953 3.502546 8.103948 25 C 6.045019 8.246346 2.849687 4.821681 7.312664 26 C 3.639744 4.166816 4.413382 11.320060 4.272194 27 C 4.019916 4.535687 5.173060 11.537775 4.481425 28 C 4.987100 4.958796 6.515458 12.863242 5.143178 29 C 5.577315 5.074914 7.181752 13.920877 5.598563 30 C 5.306231 4.737844 6.659900 13.749197 5.426185 31 C 4.388557 4.271636 5.337405 12.510641 4.784016 32 H 2.094071 2.144406 6.871434 10.871472 1.077299 33 H 3.224688 2.146233 6.090822 12.475543 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335372 8.951993 3.340207 7.704441 8.568955 37 H 7.587724 9.486861 4.073724 5.620265 8.821181 38 H 8.809248 10.877776 5.824968 3.481229 9.984874 39 H 7.095712 9.354189 4.862769 3.484676 8.225593 40 H 5.515328 7.699816 2.492519 5.633741 6.776338 41 H 3.965575 4.901116 4.926609 10.764106 4.542945 42 H 6.489432 5.761339 8.250321 14.929341 6.365871 43 H 6.061413 5.212364 7.413744 14.637424 6.087073 44 H 3.281489 3.902382 3.765418 10.639960 4.106206 45 H 2.609656 4.194217 2.692454 8.935605 3.808061 46 H 5.622645 7.067052 2.926148 9.532369 6.707715 47 H 6.655162 7.842921 3.442551 10.482101 7.720817 48 H 5.889251 6.796279 4.133893 11.228947 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056506 4.643592 4.773662 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731209 8.840054 8.887353 8.883169 9.191976 20 C 7.543062 5.242806 5.253157 4.913392 5.438838 21 C 8.522851 6.303615 6.508268 6.130715 6.727515 22 C 9.478053 7.376857 7.568553 7.321246 7.830962 23 C 9.563539 7.551222 7.590090 7.509483 7.869118 24 C 8.703809 6.694712 6.549653 6.559681 6.806542 25 C 7.658346 5.494617 5.295492 5.201497 5.506304 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825529 3.692172 4.707533 5.891267 34 H 4.685741 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922958 5.584508 5.823652 4.937167 5.689680 37 H 8.692446 6.476415 6.810661 6.305109 7.012925 38 H 10.300706 8.246715 8.533926 8.253622 8.808248 39 H 9.012229 7.143671 6.881391 7.027709 7.141111 40 H 7.121682 4.993661 4.564464 4.567913 4.731892 41 H 4.508351 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432961 7.716137 32 H 7.052055 8.484776 7.715502 10.082923 8.017580 33 H 5.477829 7.192277 7.023135 11.447379 8.015573 34 H 2.482995 4.227701 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850897 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046475 4.663579 4.600957 9.540939 5.745944 45 H 2.627855 3.925930 3.451819 7.858081 4.312723 46 H 2.745332 4.785570 4.143138 8.473799 5.016506 47 H 2.699556 4.527745 4.395856 9.378607 5.559731 48 H 3.427598 5.714352 5.376028 10.151411 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055812 9.006737 7.895919 6.684609 27 C 8.710161 9.624337 9.379916 8.153303 7.059979 28 C 10.087070 11.005992 10.743996 9.499085 8.426176 29 C 10.820700 11.836547 11.702805 10.517660 9.367349 30 C 10.277194 11.386840 11.413549 10.326482 9.094315 31 C 8.920618 10.049480 10.131259 9.093671 7.833728 32 H 8.930973 9.494541 9.221117 8.336557 7.697436 33 H 8.978465 10.029728 10.220520 9.389399 8.261651 34 H 5.155894 6.033403 5.851864 4.713774 3.531418 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286226 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717540 7.434477 6.438744 42 H 11.895454 12.902694 12.743287 11.538725 10.407950 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703891 7.875575 8.210806 7.454194 6.206360 45 H 5.301619 6.350085 6.570060 5.804452 4.638541 46 H 6.367074 7.341716 7.213401 6.059445 4.839734 47 H 6.751953 7.895612 8.041559 7.077715 5.777264 48 H 7.782842 8.869980 8.853394 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156693 5.741481 6.295203 6.289743 33 H 3.372163 4.275036 4.701527 4.417228 3.537041 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321532 9.153167 10.512193 11.130704 10.464715 38 H 10.034543 10.649930 12.032408 12.830711 12.332764 39 H 8.115937 8.191267 9.489113 10.602110 10.550882 40 H 5.859795 6.114928 7.462979 8.459458 8.282725 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719059 5.486410 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744137 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330542 8.029702 5.263591 5.198598 37 H 9.090250 9.370216 9.046077 5.700989 6.825396 38 H 10.980989 10.308069 10.831915 7.061988 8.935436 39 H 9.390436 8.351532 9.764927 4.975091 8.040533 40 H 7.078892 7.175806 7.736610 2.709700 5.586506 41 H 3.358034 5.072414 4.972000 3.152421 4.414308 42 H 3.376654 6.981771 5.190670 6.903739 5.944637 43 H 2.129093 6.970829 3.771630 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388714 3.253965 46 H 4.352684 7.436746 6.379490 2.562866 3.053879 47 H 4.501121 8.583172 6.690102 3.850250 2.510663 48 H 3.199863 7.605609 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846373 10.143841 7.368287 5.441935 42 H 10.992160 12.208858 13.901595 11.584586 9.481011 43 H 9.604300 11.088609 13.058007 11.499179 9.193489 44 H 5.524522 6.708732 8.680315 7.995878 5.790308 45 H 4.823559 5.486664 7.197589 6.331361 4.286152 46 H 5.803042 6.808356 8.363364 6.282998 3.964145 47 H 5.430693 6.943140 8.821891 7.489590 5.120634 48 H 6.718798 8.075275 9.859770 7.988824 5.621847 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327084 47 H 4.724577 6.817898 6.074932 4.769784 4.903831 48 H 3.318897 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458317304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059911609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000181 0.000003448 0.000001015 2 9 0.000002024 0.000003031 0.000001401 3 9 -0.000001202 -0.000000802 -0.000000446 4 8 -0.000000543 -0.000000732 -0.000000341 5 7 0.000003114 -0.000000827 0.000000603 6 7 0.000002974 -0.000002291 -0.000000118 7 7 0.000004815 -0.000001767 0.000000596 8 7 -0.000001038 0.000000668 0.000000064 9 7 -0.000002934 -0.000005512 -0.000002256 10 6 0.000003893 -0.000002977 0.000000088 11 6 0.000004144 -0.000000383 0.000000726 12 6 0.000002006 0.000000419 0.000000577 13 6 0.000000286 0.000000553 0.000000337 14 6 -0.000000590 0.000002142 0.000000436 15 6 -0.000002343 0.000002359 0.000000171 16 6 -0.000000510 0.000001878 0.000000530 17 6 -0.000000442 0.000002191 0.000000573 18 6 -0.000000863 0.000000823 -0.000000184 19 6 -0.000002874 -0.000004273 -0.000002133 20 6 -0.000001383 -0.000000562 -0.000000458 21 6 -0.000001022 -0.000000615 -0.000000390 22 6 -0.000001319 -0.000001936 -0.000000910 23 6 -0.000002088 -0.000003183 -0.000001362 24 6 -0.000002580 -0.000003078 -0.000001358 25 6 -0.000002091 -0.000001830 -0.000001018 26 6 0.000000457 0.000000798 0.000000388 27 6 -0.000000342 -0.000000143 -0.000000225 28 6 -0.000000312 0.000000127 -0.000000082 29 6 0.000000557 0.000001278 0.000000543 30 6 0.000001367 0.000002319 0.000000883 31 6 0.000001130 0.000002159 0.000000850 32 1 0.000004196 -0.000004162 -0.000000275 33 1 0.000004397 0.000000770 0.000001228 34 1 -0.000000832 -0.000000728 -0.000000420 35 1 0.000000031 0.000003184 0.000000925 36 1 -0.000000306 0.000002601 0.000000705 37 1 -0.000000408 0.000000333 0.000000009 38 1 -0.000001175 -0.000001902 -0.000000839 39 1 -0.000003172 -0.000004020 -0.000001916 40 1 -0.000002414 -0.000001768 -0.000001063 41 1 -0.000001130 -0.000001038 -0.000000546 42 1 0.000000555 0.000001460 0.000000573 43 1 0.000002030 0.000003239 0.000001435 44 1 0.000002534 0.000001526 0.000001033 45 1 0.000001879 -0.000000066 0.000000425 46 1 -0.000002986 0.000001316 -0.000000292 47 1 -0.000002964 0.000003397 0.000000327 48 1 -0.000002347 0.000002576 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005512 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000048 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= -1.96D-11 DEPred=-2.41D-11 R= 8.10D-01 Trust test= 8.10D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.07355887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54917 0.45083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.075717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099822 6.702081 2 9 0 -1.709361 11.024755 3.033191 3 9 0 2.316033 9.186770 -0.080010 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361071 11.070215 5.349712 7 7 0 2.169872 13.016203 4.216801 8 7 0 -0.477957 7.325379 6.511307 9 7 0 3.571159 4.011344 12.033621 10 6 0 2.970092 12.136218 4.868173 11 6 0 0.988201 12.440464 4.307645 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255340 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374129 8.069780 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523261 11.316928 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203001 6.285331 10.081247 22 6 0 0.691505 5.673557 10.937462 23 6 0 1.888502 5.153246 10.435207 24 6 0 2.174776 5.253253 9.071257 25 6 0 1.270565 5.864733 8.223002 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412575 10.539328 0.150878 30 6 0 -0.617434 11.000306 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028828 12.286883 4.998374 33 1 0 0.053864 12.812397 3.921352 34 1 0 1.008403 7.866702 5.325716 35 1 0 -2.084546 8.968647 4.122046 36 1 0 -2.727073 7.230007 8.978970 37 1 0 -1.115781 6.699106 10.485750 38 1 0 0.474510 5.601337 11.993163 39 1 0 3.099697 4.850747 8.684578 40 1 0 1.485495 5.937198 7.167399 41 1 0 1.940649 8.479196 2.377237 42 1 0 0.521420 10.872247 -0.870344 43 1 0 -1.345847 11.710585 0.596890 44 1 0 -0.908377 10.830181 5.203854 45 1 0 0.195552 9.918127 6.240521 46 1 0 -0.401538 6.452382 3.719459 47 1 0 -2.168109 6.509003 3.625461 48 1 0 -1.191330 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380030 3.414394 5.618625 3.009329 0.000000 6 N 6.192366 4.683668 5.747284 3.118033 1.348478 7 N 7.487650 4.518323 5.757474 4.808688 2.185639 8 N 2.551289 5.224847 7.397068 2.801741 4.519858 9 N 9.329232 12.572970 13.232552 9.015957 10.429875 10 C 7.357292 5.147794 5.797546 4.234682 2.076074 11 C 6.301051 3.302318 5.621492 4.130551 1.343359 12 C 3.965798 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753635 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947332 18 C 2.538716 6.272165 8.767035 4.106252 5.462214 19 C 8.172785 11.462220 12.324367 7.987083 9.424549 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625912 10.863472 6.114808 7.253315 22 C 6.060854 9.842610 11.677605 6.992813 8.189349 23 C 6.749918 10.109850 11.270398 6.778950 8.243012 24 C 6.283564 9.211677 9.961837 5.607196 7.366552 25 C 4.971302 7.901893 9.003829 4.474268 6.315856 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378067 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274159 6.195298 6.191474 4.912752 3.114164 33 H 6.218860 2.663354 5.854355 4.667059 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055246 6.847570 37 H 4.412083 8.637373 11.384248 6.628005 7.490616 38 H 6.755333 10.698778 12.728238 8.018061 9.043296 39 H 7.106303 9.653164 9.809853 5.776393 7.690946 40 H 4.913046 7.292600 7.985890 3.601547 5.789149 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895574 43 H 7.261585 2.556965 4.498578 5.743262 5.031812 44 H 3.697508 2.321898 6.404438 3.345359 2.051926 45 H 3.620799 3.891052 6.706745 2.572892 2.055824 46 H 4.226019 4.804993 5.412766 2.561886 5.209360 47 H 3.540334 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796255 12.006405 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849816 0.000000 11 C 2.201876 1.317602 5.759326 11.722306 2.081982 12 C 2.438211 3.586494 3.289150 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133936 10.287095 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448922 8.093898 2.300771 7.744608 7.703652 18 C 5.726571 7.611446 1.376269 6.844333 7.031910 19 C 8.870097 11.088793 6.465764 1.159165 9.978318 20 C 6.204463 8.280979 2.455568 5.378261 7.499946 21 C 7.201180 9.237255 3.728508 4.819447 8.454438 22 C 7.945710 10.063166 4.866930 3.500989 9.153918 23 C 7.816399 10.028650 5.071024 2.586543 8.995754 24 C 6.908085 9.155826 4.228953 3.502546 8.103928 25 C 6.045001 8.246328 2.849687 4.821681 7.312646 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019910 4.535689 5.173060 11.537776 4.481420 28 C 4.987092 4.958797 6.515458 12.863244 5.143172 29 C 5.577307 5.074912 7.181752 13.920877 5.598555 30 C 5.306223 4.737840 6.659900 13.749195 5.426178 31 C 4.388551 4.271634 5.337404 12.510638 4.784010 32 H 2.094071 2.144406 6.871433 10.871463 1.077299 33 H 3.224689 2.146233 6.090818 12.475529 3.139757 34 H 3.477467 5.394077 1.976846 8.150307 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335387 8.952004 3.340207 7.704441 8.568970 37 H 7.587751 9.486883 4.073725 5.620265 8.821208 38 H 8.809266 10.877789 5.824969 3.481228 9.984893 39 H 7.095679 9.354158 4.862768 3.484676 8.225559 40 H 5.515294 7.699786 2.492518 5.633741 6.776305 41 H 3.965569 4.901119 4.926609 10.764109 4.542942 42 H 6.489423 5.761336 8.250321 14.929341 6.365862 43 H 6.061406 5.212359 7.413743 14.637421 6.087065 44 H 3.281490 3.902381 3.765413 10.639949 4.106206 45 H 2.609658 4.194217 2.692449 8.935593 3.808062 46 H 5.622642 7.067053 2.926154 9.532381 6.707713 47 H 6.655161 7.842922 3.442556 10.482111 7.720815 48 H 5.889248 6.796279 4.133897 11.228956 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643599 4.773665 3.904012 4.684168 18 C 6.702765 4.262982 4.240912 3.657029 4.327071 19 C 10.731198 8.840045 8.887351 8.883171 9.191984 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522858 6.303620 6.508273 6.130716 6.727517 22 C 9.478056 7.376859 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590088 7.509484 7.869125 24 C 8.703790 6.694696 6.549647 6.559682 6.806553 25 C 7.658328 5.494601 5.295485 5.201497 5.506314 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633794 2.525196 3.555856 3.570380 28 C 4.588015 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825530 3.692175 4.707535 5.891270 34 H 4.685742 2.629672 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584516 5.823656 4.937167 5.689676 37 H 8.692463 6.476429 6.810670 6.305111 7.012923 38 H 10.300715 8.246721 8.533931 8.253624 8.808250 39 H 9.012200 7.143649 6.881381 7.027709 7.141125 40 H 7.121654 4.993637 4.564451 4.567913 4.731906 41 H 4.508356 3.890295 2.720843 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072750 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522335 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432958 7.716137 32 H 7.052058 8.484789 7.715508 10.082916 8.017583 33 H 5.477829 7.192281 7.023134 11.447366 8.015568 34 H 2.482995 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046475 4.663584 4.600956 9.540929 5.745939 45 H 2.627858 3.925940 3.451820 7.858070 4.312719 46 H 2.745333 4.785567 4.143141 8.473810 5.016512 47 H 2.699555 4.527739 4.395857 9.378617 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743997 9.499083 8.426174 29 C 10.820705 11.836550 11.702805 10.517657 9.367346 30 C 10.277197 11.386843 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930990 9.494555 9.221113 8.336536 7.697418 33 H 8.978468 10.029728 10.220509 9.389380 8.261634 34 H 5.155900 6.033407 5.851864 4.713769 3.531412 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438742 42 H 11.895459 12.902698 12.743287 11.538723 10.407947 43 H 10.986014 12.145944 12.257740 11.220821 9.958774 44 H 6.703893 7.875574 8.210797 7.454178 6.206345 45 H 5.301625 6.350087 6.570050 5.804433 4.638522 46 H 6.367077 7.341722 7.213412 6.059459 4.839748 47 H 6.751952 7.895614 8.041567 7.077729 5.777278 48 H 7.782844 8.869984 8.853402 7.735751 6.466127 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156686 5.741471 6.295192 6.289733 33 H 3.372170 4.275045 4.701537 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235230 8.259373 9.530760 9.937011 9.109774 37 H 8.321540 9.153176 10.512201 11.130712 10.464722 38 H 10.034548 10.649937 12.032415 12.830717 12.332768 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859785 6.114920 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613783 4.719058 5.486408 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330559 8.029707 5.263594 5.198597 37 H 9.090258 9.370248 9.046089 5.700999 6.825397 38 H 10.980994 10.308092 10.831919 7.061995 8.935436 39 H 9.390427 8.351496 9.764901 4.975082 8.040532 40 H 7.078882 7.175772 7.736585 2.709685 5.586505 41 H 3.358034 5.072409 4.972009 3.152422 4.414308 42 H 3.376654 6.981759 5.190678 6.903740 5.944638 43 H 2.129093 6.970819 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453363 45 H 4.131516 4.674177 3.711526 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605606 5.764101 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846382 10.143849 7.368282 5.441927 42 H 10.992161 12.208866 13.901601 11.584580 9.481005 43 H 9.604302 11.088616 13.058011 11.499171 9.193480 44 H 5.524528 6.708743 8.680318 7.995856 5.790286 45 H 4.823570 5.486681 7.197596 6.331335 4.286123 46 H 5.803039 6.808355 8.363368 6.283016 3.964164 47 H 5.430685 6.943133 8.821889 7.489609 5.120655 48 H 6.718794 8.075274 9.859772 7.988838 5.621861 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458462246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060056554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2851 1477. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000003416 0.000000999 2 9 0.000002112 0.000002980 0.000001334 3 9 -0.000001105 -0.000000837 -0.000000519 4 8 -0.000000553 -0.000000734 -0.000000323 5 7 0.000002889 -0.000000690 0.000000508 6 7 0.000002883 -0.000002371 -0.000000028 7 7 0.000004719 -0.000001822 0.000000569 8 7 -0.000000993 0.000000675 -0.000000152 9 7 -0.000002977 -0.000005500 -0.000002301 10 6 0.000004038 -0.000002782 0.000000039 11 6 0.000004211 -0.000000561 0.000000781 12 6 0.000002056 0.000000439 0.000000566 13 6 0.000000231 0.000000667 0.000000223 14 6 -0.000000592 0.000002159 0.000000503 15 6 -0.000002375 0.000002362 0.000000159 16 6 -0.000000736 0.000001988 0.000000364 17 6 -0.000000488 0.000002241 0.000000551 18 6 -0.000000976 0.000000759 0.000000149 19 6 -0.000002610 -0.000004439 -0.000001886 20 6 -0.000001373 -0.000000557 -0.000000462 21 6 -0.000001018 -0.000000590 -0.000000372 22 6 -0.000001476 -0.000001839 -0.000000867 23 6 -0.000002202 -0.000003130 -0.000001396 24 6 -0.000002557 -0.000003089 -0.000001552 25 6 -0.000002097 -0.000001842 -0.000001049 26 6 0.000000347 0.000000911 0.000000299 27 6 -0.000000492 -0.000000098 -0.000000025 28 6 -0.000000295 0.000000122 -0.000000093 29 6 0.000000486 0.000001345 0.000000503 30 6 0.000001281 0.000002289 0.000001090 31 6 0.000001287 0.000002016 0.000000875 32 1 0.000004213 -0.000004166 -0.000000250 33 1 0.000004494 0.000000743 0.000001249 34 1 -0.000000794 -0.000000746 -0.000000417 35 1 0.000000083 0.000003119 0.000000957 36 1 -0.000000281 0.000002597 0.000000707 37 1 -0.000000385 0.000000364 0.000000008 38 1 -0.000001149 -0.000001884 -0.000000818 39 1 -0.000003147 -0.000004074 -0.000001924 40 1 -0.000002419 -0.000001793 -0.000001096 41 1 -0.000001094 -0.000001048 -0.000000553 42 1 0.000000570 0.000001460 0.000000537 43 1 0.000002036 0.000003231 0.000001412 44 1 0.000002609 0.000001497 0.000001047 45 1 0.000001879 -0.000000050 0.000000413 46 1 -0.000002985 0.000001305 -0.000000301 47 1 -0.000002943 0.000003400 0.000000319 48 1 -0.000002341 0.000002555 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 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= 9.55D-12 DEPred=-1.08D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.56089183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 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-0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000038 0.000004 NO Predicted change in Energy=-1.182060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099860 6.702095 2 9 0 -1.709375 11.024738 3.033173 3 9 0 2.316056 9.186776 -0.079995 4 8 0 1.179738 8.318082 4.482427 5 7 0 1.080712 11.283625 4.984207 6 7 0 2.361042 11.070251 5.349746 7 7 0 2.169851 13.016218 4.216799 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571149 4.011290 12.033596 10 6 0 2.970064 12.136252 4.868203 11 6 0 0.988183 12.440470 4.307625 12 6 0 0.046260 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315256 4.392887 15 6 0 -1.255315 7.085040 3.484854 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169783 7.374165 8.069794 18 6 0 -0.875845 7.028302 7.794874 19 6 0 2.817524 4.523219 11.316908 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937463 23 6 0 1.888498 5.153218 10.435193 24 6 0 2.174746 5.253183 9.071235 25 6 0 1.270539 5.864677 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180643 1.990404 28 6 0 1.312087 9.638366 0.689194 29 6 0 0.412582 10.539316 0.150875 30 6 0 -0.617436 11.000288 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028796 12.286929 4.998425 33 1 0 0.053852 12.812389 3.921306 34 1 0 1.008405 7.866718 5.325727 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727052 7.230055 8.978988 37 1 0 -1.115726 6.699192 10.485767 38 1 0 0.474557 5.601398 11.993171 39 1 0 3.099643 4.850635 8.684544 40 1 0 1.485447 5.937111 7.167376 41 1 0 1.940665 8.479214 2.377255 42 1 0 0.521429 10.872229 -0.870350 43 1 0 -1.345855 11.710556 0.596869 44 1 0 -0.908399 10.830188 5.203840 45 1 0 0.195527 9.918146 6.240521 46 1 0 -0.401510 6.452382 3.719480 47 1 0 -2.168080 6.508986 3.625466 48 1 0 -1.191298 7.382882 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215838 4.781374 0.000000 5 N 5.379993 3.414402 5.618629 3.009325 0.000000 6 N 6.192323 4.683682 5.747311 3.118037 1.348478 7 N 7.487615 4.518335 5.757468 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801743 4.519870 9 N 9.329232 12.572987 13.232535 9.015955 10.429909 10 C 7.357251 5.147810 5.797568 4.234680 2.076074 11 C 6.301021 3.302324 5.621475 4.130536 1.343359 12 C 3.965765 2.907140 5.890829 2.415276 1.441415 13 C 3.993290 2.857719 4.868011 1.403926 2.493365 14 C 2.843918 3.065318 5.789800 2.436823 3.823411 15 C 3.753657 3.991417 5.466272 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997946 5.947305 18 C 2.538716 6.272166 8.767029 4.106246 5.462210 19 C 8.172784 11.462235 12.324351 7.987081 9.424580 20 C 3.975968 7.545819 9.497676 4.781323 6.237381 21 C 4.689599 8.625908 10.863453 6.114789 7.253292 22 C 6.060855 9.842611 11.677584 6.992797 8.189339 23 C 6.749917 10.109864 11.270384 6.778947 8.243037 24 C 6.283562 9.211700 9.961833 5.607209 7.366609 25 C 4.971299 7.901915 9.003828 4.474284 6.315909 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935737 30 C 6.827423 2.344306 3.601858 4.779091 4.378076 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274115 6.195316 6.191508 4.912752 3.114164 33 H 6.218838 2.663352 5.854319 4.667041 2.126340 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055235 6.847538 37 H 4.412085 8.637356 11.384222 6.627974 7.490562 38 H 6.755335 10.698773 12.728212 8.018037 9.043268 39 H 7.106301 9.653197 9.809856 5.776419 7.691030 40 H 4.913041 7.292631 7.985900 3.601587 5.789235 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895582 43 H 7.261576 2.556965 4.498578 5.743262 5.031822 44 H 3.697475 2.321898 6.404437 3.345359 2.051927 45 H 3.620756 3.891051 6.706748 2.572891 2.055823 46 H 4.226036 4.804994 5.412770 2.561888 5.209359 47 H 3.540369 4.577471 6.403786 3.900653 5.932790 48 H 4.648135 3.726065 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682915 0.000000 9 N 9.796282 12.006444 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849846 0.000000 11 C 2.201876 1.317602 5.759338 11.722346 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204472 4.416956 2.956871 9.967439 4.226275 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695416 6.888133 3.133919 10.287064 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448883 8.093872 2.300771 7.744608 7.703615 18 C 5.726556 7.611441 1.376269 6.844332 7.031897 19 C 8.870120 11.088827 6.465763 1.159165 9.978344 20 C 6.204461 8.280987 2.455567 5.378260 7.499944 21 C 7.201138 9.237229 3.728506 4.819447 8.454398 22 C 7.945682 10.063152 4.866928 3.500990 9.153890 23 C 7.816415 10.028677 5.071022 2.586543 8.995773 24 C 6.908144 9.155888 4.228953 3.502545 8.103989 25 C 6.045056 8.246383 2.849688 4.821680 7.312701 26 C 3.639757 4.166814 4.413383 11.320061 4.272203 27 C 4.019932 4.535683 5.173058 11.537769 4.481435 28 C 4.987118 4.958794 6.515456 12.863235 5.143193 29 C 5.577333 5.074916 7.181751 13.920873 5.598580 30 C 5.306247 4.737850 6.659901 13.749200 5.426202 31 C 4.388571 4.271641 5.337407 12.510646 4.784030 32 H 2.094071 2.144407 6.871437 10.871489 1.077299 33 H 3.224688 2.146233 6.090833 12.475575 3.139757 34 H 3.477474 5.394074 1.976846 8.150306 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335340 8.951972 3.340207 7.704441 8.568924 37 H 7.587673 9.486822 4.073721 5.620266 8.821129 38 H 8.809215 10.877755 5.824966 3.481229 9.984841 39 H 7.095776 9.354252 4.862769 3.484675 8.225659 40 H 5.515394 7.699875 2.492520 5.633741 6.776402 41 H 3.965588 4.901107 4.926605 10.764095 4.542951 42 H 6.489451 5.761342 8.250319 14.929336 6.365890 43 H 6.061429 5.212373 7.413745 14.637430 6.087090 44 H 3.281488 3.902384 3.765431 10.639985 4.106206 45 H 2.609652 4.194217 2.692466 8.935630 3.808058 46 H 5.622648 7.067048 2.926131 9.532338 6.707716 47 H 6.655165 7.842920 3.442538 10.482074 7.720819 48 H 5.889258 6.796277 4.133883 11.228921 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643579 4.773656 3.904013 4.684177 18 C 6.702765 4.262983 4.240910 3.657028 4.327065 19 C 10.731235 8.840074 8.887357 8.883165 9.191954 20 C 7.543072 5.242814 5.253157 4.913390 5.438826 21 C 8.522843 6.303608 6.508260 6.130712 6.727510 22 C 9.478053 7.376857 7.568548 7.321242 7.830952 23 C 9.563561 7.551240 7.590093 7.509479 7.869099 24 C 8.703849 6.694744 6.549665 6.559678 6.806516 25 C 7.658382 5.494649 5.295505 5.201494 5.506279 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570380 28 C 4.588000 4.769670 3.793193 4.696823 4.574576 29 C 4.606981 5.105487 4.333715 5.071825 5.082255 30 C 3.983275 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077284 2.825530 3.692162 4.707530 5.891260 34 H 4.685738 2.629678 1.919822 2.489249 3.020639 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922943 5.584492 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810645 6.305106 7.012927 38 H 10.300696 8.246707 8.533916 8.253619 8.808241 39 H 9.012285 7.143716 6.881410 7.027706 7.141079 40 H 7.121736 4.993710 4.564487 4.567911 4.731858 41 H 4.508336 3.890295 2.720842 3.782159 3.658522 42 H 5.430346 6.152467 5.413039 6.115311 6.038826 43 H 4.444122 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829669 7.190744 6.535533 10.546577 7.370381 28 C 6.072749 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909588 9.522332 30 C 5.827312 8.131677 7.910422 12.690189 9.049161 31 C 4.498132 6.778725 6.559769 11.432965 7.716139 32 H 7.052050 8.484747 7.715490 10.082936 8.017575 33 H 5.477830 7.192273 7.023142 11.447408 8.015589 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117256 4.258448 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721536 4.571227 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970218 9.581975 13.932381 10.590942 43 H 6.471760 8.679156 8.599749 13.561371 9.809292 44 H 3.046476 4.663569 4.600962 9.540963 5.745957 45 H 2.627851 3.925911 3.451819 7.858105 4.312734 46 H 2.745331 4.785572 4.143128 8.473769 5.016488 47 H 2.699557 4.527757 4.395853 9.378582 5.559719 48 H 3.427598 5.714358 5.376023 10.151387 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895927 6.684617 27 C 8.710149 9.624326 9.379911 8.153305 7.059982 28 C 10.087059 11.005981 10.743989 9.499085 8.426178 29 C 10.820691 11.836538 11.702802 10.517663 9.367353 30 C 10.277188 11.386836 11.413551 10.326490 9.094323 31 C 8.920613 10.049477 10.131263 9.093681 7.833738 32 H 8.930939 9.494516 9.221125 8.336597 7.697472 33 H 8.978466 10.029737 10.220546 9.389438 8.261687 34 H 5.155882 6.033393 5.851862 4.713782 3.531429 35 H 6.800917 8.063124 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717530 7.434475 6.438745 42 H 11.895445 12.902685 12.743283 11.538727 10.407953 43 H 10.986007 12.145940 12.257746 11.220836 9.958788 44 H 6.703890 7.875581 8.210827 7.454227 6.206392 45 H 5.301610 6.350086 6.570081 5.804492 4.638580 46 H 6.367062 7.341699 7.213374 6.059410 4.839701 47 H 6.751952 7.895605 8.041537 7.077681 5.777233 48 H 7.782835 8.869969 8.853373 7.735713 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156879 5.156709 5.741504 6.295228 6.289765 33 H 3.372146 4.275014 4.701503 4.417206 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937360 4.875455 4.947001 4.035570 36 H 7.235222 8.259367 9.530755 9.937007 9.109768 37 H 8.321516 9.153150 10.512177 11.130690 10.464703 38 H 10.034532 10.649915 12.032393 12.830700 12.332756 39 H 8.115951 8.191274 9.489118 10.602118 10.550895 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324584 47 H 3.996869 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363595 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760223 9.330506 8.029697 5.263583 5.198600 37 H 9.090238 9.370156 9.046062 5.700971 6.825396 38 H 10.980982 10.308026 10.831915 7.061975 8.935437 39 H 9.390453 8.351603 9.764979 4.975107 8.040534 40 H 7.078909 7.175873 7.736658 2.709728 5.586507 41 H 3.358034 5.072426 4.971978 3.152418 4.414307 42 H 3.376654 6.981799 5.190647 6.903738 5.944636 43 H 2.129093 6.970852 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531452 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253964 46 H 4.352685 7.436749 6.379481 2.562857 3.053879 47 H 4.501119 8.583176 6.690096 3.850244 2.510662 48 H 3.199863 7.605617 5.764086 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941953 2.467359 0.000000 41 H 8.181128 8.846353 10.143822 7.368291 5.441945 42 H 10.992157 12.208845 13.901583 11.584592 9.481020 43 H 9.604297 11.088599 13.058002 11.499194 9.193503 44 H 5.524510 6.708715 8.680313 7.995922 5.790352 45 H 4.823537 5.486635 7.197580 6.331415 4.286210 46 H 5.803046 6.808352 8.363350 6.282956 3.964101 47 H 5.430708 6.943151 8.821890 7.489547 5.120589 48 H 6.718806 8.075276 9.859761 7.988791 5.621816 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187963 4.650317 4.327080 47 H 4.724576 6.817896 6.074931 4.769785 4.903828 48 H 3.318893 5.105520 4.706293 4.427601 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458946152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060540414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3335 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000110 0.000003331 0.000000942 2 9 0.000002051 0.000003038 0.000001349 3 9 -0.000001085 -0.000000835 -0.000000522 4 8 -0.000000693 -0.000000670 -0.000000400 5 7 0.000003398 -0.000000714 0.000000222 6 7 0.000002852 -0.000002200 0.000000145 7 7 0.000004902 -0.000001735 0.000000451 8 7 -0.000001062 0.000000667 0.000000024 9 7 -0.000003001 -0.000005463 -0.000002294 10 6 0.000003951 -0.000003165 0.000000042 11 6 0.000003979 -0.000000210 0.000001153 12 6 0.000001952 0.000000252 0.000000551 13 6 0.000000413 0.000000569 0.000000174 14 6 -0.000000727 0.000002023 0.000000512 15 6 -0.000002270 0.000002399 0.000000181 16 6 -0.000000426 0.000001977 0.000000431 17 6 -0.000000464 0.000002238 0.000000550 18 6 -0.000000913 0.000000762 -0.000000080 19 6 -0.000002626 -0.000004447 -0.000001939 20 6 -0.000001304 -0.000000578 -0.000000456 21 6 -0.000001036 -0.000000608 -0.000000477 22 6 -0.000001268 -0.000001948 -0.000000894 23 6 -0.000002267 -0.000003079 -0.000001483 24 6 -0.000002490 -0.000003140 -0.000001302 25 6 -0.000002241 -0.000001737 -0.000000998 26 6 0.000000389 0.000000840 0.000000370 27 6 -0.000000390 -0.000000060 -0.000000262 28 6 -0.000000391 0.000000088 0.000000194 29 6 0.000000511 0.000001326 0.000000466 30 6 0.000001376 0.000002305 0.000000834 31 6 0.000001211 0.000002068 0.000001049 32 1 0.000004189 -0.000004136 -0.000000292 33 1 0.000004347 0.000000658 0.000001180 34 1 -0.000000806 -0.000000756 -0.000000354 35 1 0.000000066 0.000003201 0.000000945 36 1 -0.000000302 0.000002662 0.000000691 37 1 -0.000000417 0.000000340 0.000000005 38 1 -0.000001150 -0.000001902 -0.000000842 39 1 -0.000003192 -0.000004033 -0.000001904 40 1 -0.000002420 -0.000001768 -0.000001086 41 1 -0.000001102 -0.000001052 -0.000000602 42 1 0.000000537 0.000001469 0.000000571 43 1 0.000002035 0.000003241 0.000001413 44 1 0.000002528 0.000001535 0.000001012 45 1 0.000001877 -0.000000007 0.000000453 46 1 -0.000003018 0.000001305 -0.000000295 47 1 -0.000003004 0.000003346 0.000000314 48 1 -0.000002389 0.000002604 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000049 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -5.37D-11 DEPred=-1.18D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.03332809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14984 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00001 -0.00001 2.14914 A41 2.14847 0.00000 0.00000 0.00001 0.00001 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07441 0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13358 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22532 -0.00000 0.00000 -0.00002 -0.00002 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95283 -0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00001 -0.00001 0.00638 D9 3.07648 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.772770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901376 8.099799 6.702072 2 9 0 -1.709354 11.024763 3.033202 3 9 0 2.316023 9.186771 -0.080018 4 8 0 1.179727 8.318045 4.482403 5 7 0 1.080746 11.283595 4.984203 6 7 0 2.361086 11.070193 5.349693 7 7 0 2.169883 13.016195 4.216806 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571165 4.011377 12.033637 10 6 0 2.970107 12.136198 4.868157 11 6 0 0.988209 12.440461 4.307660 12 6 0 0.046289 10.312469 5.238153 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255447 8.315260 4.392886 15 6 0 -1.255354 7.085054 3.484839 16 6 0 -1.424485 7.891931 5.821390 17 6 0 -2.169807 7.374109 8.069772 18 6 0 -0.875856 7.028284 7.794867 19 6 0 2.817536 4.523286 11.316940 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203015 6.285314 10.081244 22 6 0 0.691493 5.673547 10.937463 23 6 0 1.888505 5.153262 10.435215 24 6 0 2.174790 5.253287 9.071269 25 6 0 1.270577 5.864759 8.223010 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219073 9.180633 1.990389 28 6 0 1.312066 9.638369 0.689183 29 6 0 0.412572 10.539338 0.150881 30 6 0 -0.617433 11.000318 0.958862 31 6 0 -0.707416 10.540691 2.257251 32 1 0 4.028845 12.286857 4.998346 33 1 0 0.053869 12.812402 3.921381 34 1 0 1.008402 7.866692 5.325709 35 1 0 -2.084546 8.968653 4.122051 36 1 0 -2.727084 7.229980 8.978959 37 1 0 -1.115806 6.699068 10.485741 38 1 0 0.474489 5.601314 11.993161 39 1 0 3.099722 4.850801 8.684595 40 1 0 1.485517 5.937238 7.167410 41 1 0 1.940641 8.479188 2.377226 42 1 0 0.521415 10.872260 -0.870341 43 1 0 -1.345843 11.710601 0.596902 44 1 0 -0.908364 10.830176 5.203862 45 1 0 0.195566 9.918115 6.240521 46 1 0 -0.401555 6.452381 3.719447 47 1 0 -2.168126 6.509011 3.625456 48 1 0 -1.191347 7.382908 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841171 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650803 4.215838 4.781374 0.000000 5 N 5.380049 3.414390 5.618622 3.009333 0.000000 6 N 6.192389 4.683660 5.747266 3.118031 1.348478 7 N 7.487668 4.518317 5.757476 4.808696 2.185639 8 N 2.551289 5.224842 7.397071 2.801741 4.519851 9 N 9.329233 12.572959 13.232563 9.015959 10.429854 10 C 7.357314 5.147785 5.797532 4.234685 2.076073 11 C 6.301067 3.302316 5.621503 4.130560 1.343359 12 C 3.965816 2.907139 5.890826 2.415278 1.441416 13 C 3.993311 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753623 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298889 17 C 1.712432 6.237494 9.477737 4.997961 5.947345 18 C 2.538716 6.272162 8.767039 4.106255 5.462215 19 C 8.172785 11.462210 12.324377 7.987084 9.424531 20 C 3.975968 7.545806 9.497691 4.781330 6.237366 21 C 4.689597 8.625910 10.863482 6.114817 7.253322 22 C 6.060853 9.842607 11.677616 6.992820 8.189350 23 C 6.749918 10.109842 11.270407 6.778952 8.242996 24 C 6.283565 9.211665 9.961842 5.607190 7.366523 25 C 4.971303 7.901882 9.003832 4.474261 6.315828 26 C 5.201644 2.364701 3.614795 2.347822 2.873777 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935725 30 C 6.827435 2.344307 3.601858 4.779091 4.378062 31 C 5.525201 1.356578 4.054270 3.667801 3.344503 32 H 8.274183 6.195288 6.191451 4.912752 3.114164 33 H 6.218870 2.663357 5.854377 4.667070 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126582 10.551162 6.055252 6.847586 37 H 4.412081 8.637377 11.384261 6.628019 7.490638 38 H 6.755332 10.698777 12.728252 8.018072 9.043304 39 H 7.106305 9.653148 9.809855 5.776381 7.690904 40 H 4.913048 7.292584 7.985889 3.601529 5.789107 41 H 6.503334 4.498079 2.584499 2.244265 3.924340 42 H 8.760335 4.498581 2.585749 5.967349 5.895569 43 H 7.261589 2.556965 4.498578 5.743262 5.031807 44 H 3.697525 2.321898 6.404438 3.345359 2.051926 45 H 3.620822 3.891052 6.706744 2.572892 2.055825 46 H 4.226008 4.804992 5.412767 2.561886 5.209362 47 H 3.540314 4.577472 6.403790 3.900651 5.932791 48 H 4.648102 3.726061 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682900 0.000000 9 N 9.796239 12.006381 7.607506 0.000000 10 C 1.318768 1.356102 6.142723 10.849797 0.000000 11 C 2.201876 1.317602 5.759318 11.722280 2.081982 12 C 2.438211 3.586494 3.289140 9.914994 3.465775 13 C 3.204460 4.416963 2.956863 9.967429 4.226270 14 C 4.645907 5.819165 2.464154 10.010028 5.716708 15 C 5.695406 6.888139 3.133945 10.287115 6.729201 16 C 4.965319 6.461598 1.301107 8.866072 6.183437 17 C 6.448943 8.093911 2.300771 7.744609 7.703671 18 C 5.726578 7.611447 1.376270 6.844334 7.031916 19 C 8.870083 11.088772 6.465766 1.159165 9.978302 20 C 6.204464 8.280973 2.455569 5.378261 7.499945 21 C 7.201198 9.237263 3.728510 4.819446 8.454456 22 C 7.945722 10.063167 4.866932 3.500989 9.153928 23 C 7.816389 10.028634 5.071025 2.586543 8.995743 24 C 6.908056 9.155795 4.228954 3.502546 8.103897 25 C 6.044973 8.246300 2.849687 4.821681 7.312618 26 C 3.639727 4.166818 4.413381 11.320057 4.272182 27 C 4.019895 4.535693 5.173062 11.537781 4.481410 28 C 4.987075 4.958798 6.515460 12.863250 5.143157 29 C 5.577290 5.074909 7.181753 13.920879 5.598539 30 C 5.306209 4.737835 6.659899 13.749192 5.426163 31 C 4.388539 4.271630 5.337402 12.510633 4.783999 32 H 2.094071 2.144406 6.871430 10.871447 1.077299 33 H 3.224688 2.146234 6.090809 12.475501 3.139757 34 H 3.477463 5.394079 1.976846 8.150307 4.720839 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335413 8.952020 3.340207 7.704442 8.568993 37 H 7.587787 9.486907 4.073727 5.620264 8.821243 38 H 8.809288 10.877799 5.824971 3.481228 9.984913 39 H 7.095632 9.354111 4.862768 3.484677 8.225510 40 H 5.515247 7.699744 2.492518 5.633741 6.776258 41 H 3.965557 4.901126 4.926612 10.764118 4.542935 42 H 6.489406 5.761333 8.250322 14.929345 6.365845 43 H 6.061392 5.212351 7.413741 14.637416 6.087050 44 H 3.281491 3.902379 3.765401 10.639927 4.106206 45 H 2.609662 4.194216 2.692438 8.935570 3.808064 46 H 5.622640 7.067058 2.926167 9.532407 6.707713 47 H 6.655158 7.842923 3.442567 10.482135 7.720814 48 H 5.889241 6.796281 4.133905 11.228977 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891772 2.504520 1.499468 2.477727 17 C 7.056521 4.643609 4.773670 3.904012 4.684164 18 C 6.702762 4.262981 4.240913 3.657030 4.327076 19 C 10.731175 8.840028 8.887347 8.883174 9.192002 20 C 7.543049 5.242794 5.253155 4.913395 5.438852 21 C 8.522859 6.303622 6.508277 6.130718 6.727523 22 C 9.478051 7.376856 7.568559 7.321250 7.830975 23 C 9.563511 7.551200 7.590085 7.509487 7.869141 24 C 8.703759 6.694670 6.549638 6.559685 6.806574 25 C 7.658300 5.494577 5.295476 5.201500 5.506334 26 C 3.282514 2.527398 1.516877 2.515965 3.004962 27 C 4.006186 3.633793 2.525196 3.555856 3.570381 28 C 4.588025 4.769668 3.793192 4.696824 4.574577 29 C 4.606999 5.105485 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122991 6.638065 7.567840 33 H 1.077285 2.825529 3.692184 4.707538 5.891278 34 H 4.685745 2.629668 1.919821 2.489254 3.020654 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922976 5.584528 5.823661 4.937166 5.689670 37 H 8.692478 6.476443 6.810681 6.305114 7.012923 38 H 10.300717 8.246724 8.533937 8.253627 8.808256 39 H 9.012158 7.143614 6.881367 7.027712 7.141151 40 H 7.121615 4.993601 4.564435 4.567916 4.731932 41 H 4.508369 3.890295 2.720843 3.782160 3.658524 42 H 5.430362 6.152464 5.413039 6.115313 6.038827 43 H 4.444122 5.043215 4.676256 5.093723 5.453811 44 H 2.644464 1.086536 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937247 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266960 6.739079 27 C 4.829671 7.190754 6.535541 10.546588 7.370391 28 C 6.072751 8.468967 7.879739 11.890321 8.746487 29 C 6.522133 8.910454 8.509881 12.909594 9.522337 30 C 5.827313 8.131685 7.910423 12.690182 9.049160 31 C 4.498134 6.778734 6.559769 11.432953 7.716135 32 H 7.052062 8.484812 7.715517 10.082903 8.017586 33 H 5.477828 7.192282 7.023126 11.447340 8.015554 34 H 2.482997 4.227710 3.217157 7.095504 3.813923 35 H 2.117255 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666325 3.396783 39 H 6.157504 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029920 2.675849 4.581717 2.143748 41 H 4.850898 7.107888 6.276035 9.815121 6.929835 42 H 7.579456 9.970223 9.581980 13.932389 10.590948 43 H 6.471762 8.679163 8.599749 13.561358 9.809287 44 H 3.046474 4.663591 4.600951 9.540908 5.745927 45 H 2.627862 3.925954 3.451820 7.858049 4.312709 46 H 2.745334 4.785565 4.143149 8.473834 5.016527 47 H 2.699555 4.527731 4.395861 9.378638 5.559747 48 H 3.427597 5.714345 5.376034 10.151438 6.476095 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015683 9.055819 9.006736 7.895909 6.684598 27 C 8.710175 9.624350 9.379922 8.153300 7.059975 28 C 10.087083 11.006005 10.744002 9.499084 8.426173 29 C 10.820710 11.836556 11.702808 10.517655 9.367344 30 C 10.277200 11.386845 11.413546 10.326471 9.094305 31 C 8.920623 10.049483 10.131253 9.093657 7.833714 32 H 8.931013 9.494571 9.221105 8.336506 7.697391 33 H 8.978462 10.029716 10.220486 9.389349 8.261606 34 H 5.155909 6.033414 5.851865 4.713763 3.531405 35 H 6.800916 8.063123 8.378447 7.512700 6.140756 36 H 2.911762 4.236141 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292179 9.094484 8.717550 7.434479 6.438744 42 H 11.895465 12.902703 12.743290 11.538722 10.407946 43 H 10.986015 12.145944 12.257736 11.220814 9.958767 44 H 6.703890 7.875566 8.210778 7.454151 6.206320 45 H 5.301628 6.350083 6.570032 5.804402 4.638491 46 H 6.367087 7.341736 7.213434 6.059487 4.839774 47 H 6.751955 7.895623 8.041587 7.077757 5.777304 48 H 7.782850 8.869994 8.853418 7.735772 6.466146 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156850 5.156671 5.741450 6.295170 6.289714 33 H 3.372185 4.275065 4.701558 4.417257 3.537063 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035572 36 H 7.235233 8.259377 9.530763 9.937014 9.109776 37 H 8.321550 9.153188 10.512212 11.130721 10.464729 38 H 10.034555 10.649947 12.032425 12.830725 12.332772 39 H 8.115919 8.191257 9.489106 10.602099 10.550864 40 H 5.859773 6.114912 7.462967 8.459445 8.282707 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669407 6.125090 5.452344 46 H 3.359913 3.613784 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744115 0.000000 33 H 2.917114 4.151684 0.000000 34 H 4.416983 5.363590 5.229084 0.000000 35 H 2.800941 7.010843 4.403124 3.497062 0.000000 36 H 7.760233 9.330587 8.029709 5.263601 5.198595 37 H 9.090264 9.370290 9.046094 5.701012 6.825396 38 H 10.980997 10.308121 10.831913 7.062005 8.935435 39 H 9.390415 8.351445 9.764861 4.975071 8.040532 40 H 7.078870 7.175724 7.736550 2.709666 5.586505 41 H 3.358035 5.072397 4.972029 3.152424 4.414309 42 H 3.376654 6.981735 5.190698 6.903740 5.944638 43 H 2.129093 6.970799 3.771647 6.532972 4.526658 44 H 2.967608 5.151717 2.549485 3.531441 2.453362 45 H 4.131515 4.674180 3.711521 2.388707 3.253968 46 H 4.352683 7.436742 6.379503 2.562876 3.053879 47 H 4.501122 8.583167 6.690110 3.850258 2.510663 48 H 3.199862 7.605598 5.764111 3.660772 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269026 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300700 4.942762 4.289723 0.000000 40 H 4.764337 4.284693 4.941952 2.467357 0.000000 41 H 8.181140 8.846396 10.143863 7.368281 5.441922 42 H 10.992163 12.208875 13.901609 11.584577 9.481001 43 H 9.604304 11.088621 13.058013 11.499160 9.193470 44 H 5.524537 6.708751 8.680315 7.995823 5.790253 45 H 4.823587 5.486698 7.197599 6.331294 4.286079 46 H 5.803035 6.808359 8.363379 6.283048 3.964198 47 H 5.430674 6.943127 8.821894 7.489644 5.120690 48 H 6.718788 8.075275 9.859779 7.988864 5.621885 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650315 4.327087 47 H 4.724578 6.817900 6.074934 4.769782 4.903834 48 H 3.318900 5.105521 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458458111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060052453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000061 0.000003545 0.000001078 2 9 0.000002062 0.000002995 0.000001397 3 9 -0.000001231 -0.000000795 -0.000000437 4 8 -0.000000407 -0.000000781 -0.000000280 5 7 0.000002686 -0.000000853 0.000000867 6 7 0.000003001 -0.000002420 -0.000000265 7 7 0.000004681 -0.000001844 0.000000705 8 7 -0.000000969 0.000000641 -0.000000082 9 7 -0.000002986 -0.000005508 -0.000002342 10 6 0.000003963 -0.000002640 0.000000115 11 6 0.000004309 -0.000000724 0.000000332 12 6 0.000002054 0.000000600 0.000000612 13 6 0.000000128 0.000000656 0.000000399 14 6 -0.000000427 0.000002259 0.000000454 15 6 -0.000002431 0.000002319 0.000000142 16 6 -0.000000806 0.000001860 0.000000538 17 6 -0.000000418 0.000002181 0.000000530 18 6 -0.000000940 0.000000838 0.000000043 19 6 -0.000002583 -0.000004449 -0.000001802 20 6 -0.000001434 -0.000000528 -0.000000489 21 6 -0.000001009 -0.000000585 -0.000000333 22 6 -0.000001663 -0.000001745 -0.000000858 23 6 -0.000002119 -0.000003163 -0.000001384 24 6 -0.000002647 -0.000003009 -0.000001756 25 6 -0.000001996 -0.000001918 -0.000001076 26 6 0.000000442 0.000000852 0.000000337 27 6 -0.000000407 -0.000000177 -0.000000036 28 6 -0.000000263 0.000000177 -0.000000334 29 6 0.000000573 0.000001273 0.000000571 30 6 0.000001304 0.000002302 0.000001079 31 6 0.000001184 0.000002111 0.000000698 32 1 0.000004213 -0.000004182 -0.000000239 33 1 0.000004524 0.000000853 0.000001281 34 1 -0.000000826 -0.000000725 -0.000000466 35 1 0.000000030 0.000003125 0.000000929 36 1 -0.000000291 0.000002555 0.000000723 37 1 -0.000000370 0.000000350 0.000000020 38 1 -0.000001163 -0.000001889 -0.000000778 39 1 -0.000003099 -0.000004087 -0.000001939 40 1 -0.000002408 -0.000001807 -0.000001054 41 1 -0.000001130 -0.000001021 -0.000000507 42 1 0.000000579 0.000001450 0.000000554 43 1 0.000002019 0.000003232 0.000001430 44 1 0.000002622 0.000001486 0.000001063 45 1 0.000001890 -0.000000104 0.000000372 46 1 -0.000002965 0.000001331 -0.000000298 47 1 -0.000002911 0.000003437 0.000000333 48 1 -0.000002307 0.000002528 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005508 RMS 0.000001878 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 0.000000060 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= -2.27D-12 DEPred=-2.77D-11 R= 8.20D-02 Trust test= 8.20D-02 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.40100746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48079 0.51921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.372284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099831 6.702085 2 9 0 -1.709365 11.024750 3.033186 3 9 0 2.316040 9.186773 -0.080005 4 8 0 1.179732 8.318065 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070223 5.349721 7 7 0 2.169867 13.016207 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011331 12.033615 10 6 0 2.970085 12.136226 4.868181 11 6 0 0.988197 12.440465 4.307640 12 6 0 0.046273 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069784 18 6 0 -0.875851 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202992 6.285343 10.081249 22 6 0 0.691512 5.673565 10.937463 23 6 0 1.888502 5.153239 10.435203 24 6 0 2.174768 5.253234 9.071251 25 6 0 1.270558 5.864718 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028819 12.286894 4.998388 33 1 0 0.053861 12.812395 3.921340 34 1 0 1.008403 7.866706 5.325719 35 1 0 -2.084546 8.968643 4.122044 36 1 0 -2.727067 7.230019 8.978974 37 1 0 -1.115766 6.699129 10.485754 38 1 0 0.474523 5.601354 11.993166 39 1 0 3.099682 4.850717 8.684569 40 1 0 1.485482 5.937175 7.167392 41 1 0 1.940653 8.479201 2.377242 42 1 0 0.521423 10.872243 -0.870346 43 1 0 -1.345849 11.710577 0.596884 44 1 0 -0.908382 10.830183 5.203850 45 1 0 0.195545 9.918132 6.240521 46 1 0 -0.401532 6.452382 3.719464 47 1 0 -2.168102 6.508999 3.625462 48 1 0 -1.191322 7.382895 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380020 3.414396 5.618626 3.009328 0.000000 6 N 6.192354 4.683672 5.747290 3.118034 1.348478 7 N 7.487641 4.518327 5.757471 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429883 10 C 7.357281 5.147799 5.797551 4.234682 2.076074 11 C 6.301043 3.302320 5.621487 4.130547 1.343359 12 C 3.965789 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997953 5.947325 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172784 11.462224 12.324363 7.987082 9.424557 20 C 3.975968 7.545813 9.497683 4.781326 6.237374 21 C 4.689598 8.625910 10.863467 6.114803 7.253308 22 C 6.060854 9.842610 11.677599 6.992808 8.189345 23 C 6.749918 10.109854 11.270395 6.778949 8.243017 24 C 6.283564 9.211683 9.961836 5.607200 7.366567 25 C 4.971301 7.901899 9.003829 4.474272 6.315870 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274147 6.195303 6.191482 4.912751 3.114164 33 H 6.218855 2.663354 5.854345 4.667054 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847561 37 H 4.412083 8.637368 11.384241 6.627996 7.490601 38 H 6.755334 10.698777 12.728231 8.018054 9.043288 39 H 7.106303 9.653173 9.809854 5.776400 7.690968 40 H 4.913045 7.292608 7.985893 3.601558 5.789172 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895576 43 H 7.261583 2.556965 4.498578 5.743262 5.031815 44 H 3.697500 2.321898 6.404438 3.345359 2.051927 45 H 3.620788 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540343 4.577471 6.403787 3.900652 5.932791 48 H 4.648120 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849822 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586494 3.289153 9.915021 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695412 6.888136 3.133931 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093891 2.300771 7.744609 7.703642 18 C 5.726566 7.611444 1.376269 6.844333 7.031906 19 C 8.870102 11.088801 6.465764 1.159165 9.978323 20 C 6.204462 8.280980 2.455568 5.378261 7.499945 21 C 7.201168 9.237247 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500989 9.153909 23 C 7.816402 10.028657 5.071024 2.586543 8.995758 24 C 6.908100 9.155842 4.228953 3.502546 8.103943 25 C 6.045015 8.246342 2.849687 4.821681 7.312660 26 C 3.639743 4.166816 4.413382 11.320059 4.272194 27 C 4.019915 4.535687 5.173060 11.537774 4.481424 28 C 4.987098 4.958795 6.515457 12.863242 5.143177 29 C 5.577314 5.074913 7.181752 13.920876 5.598561 30 C 5.306230 4.737843 6.659900 13.749196 5.426184 31 C 4.388557 4.271636 5.337405 12.510640 4.784016 32 H 2.094071 2.144406 6.871433 10.871468 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150306 4.720840 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335374 8.951996 3.340207 7.704441 8.568957 37 H 7.587730 9.486866 4.073724 5.620265 8.821186 38 H 8.809252 10.877779 5.824969 3.481228 9.984877 39 H 7.095704 9.354182 4.862768 3.484676 8.225585 40 H 5.515320 7.699809 2.492519 5.633741 6.776330 41 H 3.965574 4.901116 4.926608 10.764105 4.542944 42 H 6.489430 5.761338 8.250321 14.929340 6.365869 43 H 6.061412 5.212363 7.413744 14.637423 6.087072 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067052 2.926148 9.532370 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889251 6.796279 4.133894 11.228948 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643594 4.773663 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731207 8.840053 8.887352 8.883169 9.191976 20 C 7.543062 5.242805 5.253157 4.913392 5.438839 21 C 8.522853 6.303616 6.508269 6.130715 6.727515 22 C 9.478054 7.376858 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590090 7.509483 7.869119 24 C 8.703805 6.694709 6.549652 6.559681 6.806544 25 C 7.658342 5.494614 5.295490 5.201497 5.506305 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825530 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919821 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584510 5.823653 4.937167 5.689679 37 H 8.692450 6.476418 6.810663 6.305110 7.012925 38 H 10.300709 8.246717 8.533927 8.253622 8.808248 39 H 9.012222 7.143666 6.881389 7.027708 7.141113 40 H 7.121676 4.993656 4.564461 4.567913 4.731894 41 H 4.508351 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049161 31 C 4.498133 6.778730 6.559769 11.432960 7.716137 32 H 7.052055 8.484778 7.715503 10.082920 8.017580 33 H 5.477829 7.192278 7.023136 11.447377 8.015573 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276028 9.815109 6.929827 42 H 7.579455 9.970221 9.581978 13.932384 10.590945 43 H 6.471761 8.679160 8.599749 13.561365 9.809290 44 H 3.046475 4.663581 4.600958 9.540937 5.745944 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785569 4.143138 8.473800 5.016506 47 H 2.699556 4.527744 4.395856 9.378608 5.559732 48 H 3.427598 5.714351 5.376028 10.151411 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005992 10.743995 9.499084 8.426175 29 C 10.820701 11.836547 11.702804 10.517658 9.367348 30 C 10.277195 11.386841 11.413549 10.326481 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833726 32 H 8.930975 9.494543 9.221114 8.336551 7.697432 33 H 8.978467 10.029729 10.220518 9.389395 8.261648 34 H 5.155895 6.033403 5.851864 4.713772 3.531417 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717539 7.434476 6.438743 42 H 11.895455 12.902694 12.743286 11.538724 10.407949 43 H 10.986012 12.145943 12.257742 11.220825 9.958778 44 H 6.703892 7.875575 8.210805 7.454191 6.206358 45 H 5.301621 6.350086 6.570058 5.804449 4.638537 46 H 6.367073 7.341716 7.213402 6.059447 4.839736 47 H 6.751953 7.895613 8.041560 7.077717 5.777267 48 H 7.782842 8.869980 8.853394 7.735741 6.466118 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156691 5.741479 6.295201 6.289742 33 H 3.372163 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321533 9.153169 10.512194 11.130706 10.464717 38 H 10.034544 10.649931 12.032409 12.830712 12.332765 39 H 8.115935 8.191265 9.489111 10.602107 10.550879 40 H 5.859793 6.114925 7.462976 8.459456 8.282723 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330544 8.029704 5.263591 5.198598 37 H 9.090252 9.370222 9.046081 5.700991 6.825396 38 H 10.980990 10.308073 10.831917 7.061989 8.935436 39 H 9.390434 8.351524 9.764921 4.975089 8.040533 40 H 7.078889 7.175798 7.736605 2.709697 5.586506 41 H 3.358034 5.072412 4.972001 3.152421 4.414308 42 H 3.376654 6.981769 5.190670 6.903739 5.944638 43 H 2.129093 6.970828 3.771631 6.532972 4.526657 44 H 2.967607 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605608 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368285 5.441932 42 H 10.992160 12.208860 13.901596 11.584584 9.481009 43 H 9.604301 11.088611 13.058009 11.499177 9.193486 44 H 5.524524 6.708735 8.680316 7.995874 5.790304 45 H 4.823561 5.486668 7.197591 6.331356 4.286146 46 H 5.803041 6.808355 8.363364 6.283000 3.964148 47 H 5.430691 6.943139 8.821890 7.489594 5.120638 48 H 6.718797 8.075275 9.859770 7.988826 5.621849 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327084 47 H 4.724577 6.817898 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458599495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060193793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000088 0.000003423 0.000000988 2 9 0.000002094 0.000003003 0.000001350 3 9 -0.000001107 -0.000000840 -0.000000521 4 8 -0.000000563 -0.000000720 -0.000000345 5 7 0.000002972 -0.000000688 0.000000469 6 7 0.000002941 -0.000002380 -0.000000040 7 7 0.000004729 -0.000001846 0.000000611 8 7 -0.000001028 0.000000674 0.000000011 9 7 -0.000002915 -0.000005527 -0.000002235 10 6 0.000003995 -0.000002822 0.000000016 11 6 0.000004201 -0.000000436 0.000000806 12 6 0.000002002 0.000000394 0.000000571 13 6 0.000000274 0.000000621 0.000000224 14 6 -0.000000595 0.000002150 0.000000475 15 6 -0.000002348 0.000002372 0.000000168 16 6 -0.000000611 0.000001933 0.000000417 17 6 -0.000000428 0.000002189 0.000000553 18 6 -0.000000904 0.000000777 0.000000006 19 6 -0.000002894 -0.000004259 -0.000002157 20 6 -0.000001380 -0.000000552 -0.000000472 21 6 -0.000001002 -0.000000620 -0.000000409 22 6 -0.000001311 -0.000001931 -0.000000921 23 6 -0.000002107 -0.000003179 -0.000001342 24 6 -0.000002570 -0.000003091 -0.000001346 25 6 -0.000002123 -0.000001818 -0.000001004 26 6 0.000000351 0.000000907 0.000000323 27 6 -0.000000445 -0.000000111 -0.000000093 28 6 -0.000000335 0.000000128 -0.000000042 29 6 0.000000495 0.000001339 0.000000509 30 6 0.000001325 0.000002289 0.000001030 31 6 0.000001253 0.000002050 0.000000874 32 1 0.000004200 -0.000004169 -0.000000267 33 1 0.000004464 0.000000728 0.000001257 34 1 -0.000000810 -0.000000751 -0.000000396 35 1 0.000000059 0.000003154 0.000000947 36 1 -0.000000299 0.000002609 0.000000704 37 1 -0.000000408 0.000000338 0.000000011 38 1 -0.000001171 -0.000001895 -0.000000848 39 1 -0.000003170 -0.000004029 -0.000001924 40 1 -0.000002408 -0.000001773 -0.000001083 41 1 -0.000001102 -0.000001053 -0.000000560 42 1 0.000000564 0.000001462 0.000000551 43 1 0.000002042 0.000003233 0.000001420 44 1 0.000002582 0.000001509 0.000001036 45 1 0.000001885 -0.000000055 0.000000434 46 1 -0.000002991 0.000001311 -0.000000297 47 1 -0.000002961 0.000003387 0.000000322 48 1 -0.000002352 0.000002568 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005527 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000036 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= -9.09D-13 DEPred=-2.37D-11 R= 3.83D-02 Trust test= 3.83D-02 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.36824429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58190 0.41810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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 0.000013 0.000004 NO Predicted change in Energy=-8.354443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099819 6.702080 2 9 0 -1.709359 11.024756 3.033193 3 9 0 2.316032 9.186771 -0.080011 4 8 0 1.179731 8.318057 4.482411 5 7 0 1.080736 11.283605 4.984204 6 7 0 2.361073 11.070211 5.349709 7 7 0 2.169873 13.016202 4.216802 8 7 0 -0.477957 7.325379 6.511307 9 7 0 3.571160 4.011349 12.033624 10 6 0 2.970094 12.136215 4.868170 11 6 0 0.988202 12.440463 4.307647 12 6 0 0.046280 10.312476 5.238152 13 6 0 0.063994 9.133618 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255342 7.085050 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169800 7.374127 8.069779 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523265 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285328 10.081246 22 6 0 0.691503 5.673555 10.937462 23 6 0 1.888503 5.153248 10.435208 24 6 0 2.174778 5.253258 9.071259 25 6 0 1.270567 5.864738 8.223003 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990393 28 6 0 1.312072 9.638367 0.689186 29 6 0 0.412575 10.539330 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707418 10.540686 2.257246 32 1 0 4.028830 12.286879 4.998369 33 1 0 0.053865 12.812398 3.921356 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084546 8.968648 4.122047 36 1 0 -2.727075 7.230004 8.978968 37 1 0 -1.115786 6.699099 10.485748 38 1 0 0.474506 5.601332 11.993163 39 1 0 3.099701 4.850757 8.684580 40 1 0 1.485499 5.937205 7.167401 41 1 0 1.940648 8.479195 2.377235 42 1 0 0.521419 10.872249 -0.870344 43 1 0 -1.345847 11.710588 0.596892 44 1 0 -0.908374 10.830180 5.203856 45 1 0 0.195555 9.918125 6.240521 46 1 0 -0.401541 6.452382 3.719458 47 1 0 -2.168112 6.509004 3.625460 48 1 0 -1.191331 7.382900 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380032 3.414393 5.618624 3.009330 0.000000 6 N 6.192369 4.683666 5.747281 3.118033 1.348478 7 N 7.487652 4.518322 5.757474 4.808690 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329232 12.572967 13.232554 9.015957 10.429872 10 C 7.357295 5.147792 5.797544 4.234683 2.076074 11 C 6.301053 3.302317 5.621494 4.130552 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298887 17 C 1.712432 6.237492 9.477734 4.997957 5.947334 18 C 2.538716 6.272164 8.767036 4.106252 5.462215 19 C 8.172784 11.462218 12.324368 7.987083 9.424546 20 C 3.975968 7.545810 9.497686 4.781328 6.237372 21 C 4.689597 8.625911 10.863474 6.114810 7.253317 22 C 6.060853 9.842610 11.677607 6.992814 8.189350 23 C 6.749918 10.109849 11.270400 6.778950 8.243009 24 C 6.283564 9.211674 9.961838 5.607195 7.366547 25 C 4.971302 7.901891 9.003830 4.474266 6.315851 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935728 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525197 1.356578 4.054270 3.667802 3.344506 32 H 8.274162 6.195296 6.191470 4.912752 3.114164 33 H 6.218861 2.663354 5.854359 4.667061 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055247 6.847572 37 H 4.412082 8.637374 11.384250 6.628007 7.490620 38 H 6.755333 10.698778 12.728241 8.018062 9.043298 39 H 7.106303 9.653161 9.809853 5.776390 7.690939 40 H 4.913047 7.292597 7.985890 3.601544 5.789142 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261585 2.556965 4.498578 5.743262 5.031811 44 H 3.697509 2.321898 6.404439 3.345359 2.051926 45 H 3.620803 3.891052 6.706745 2.572891 2.055824 46 H 4.226017 4.804993 5.412767 2.561886 5.209361 47 H 3.540332 4.577472 6.403787 3.900652 5.932791 48 H 4.648113 3.726064 4.680295 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796253 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849813 0.000000 11 C 2.201876 1.317602 5.759325 11.722302 2.081982 12 C 2.438211 3.586494 3.289148 9.915010 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645908 5.819164 2.464153 10.010025 5.716710 15 C 5.695409 6.888136 3.133936 10.287098 6.729202 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448925 8.093900 2.300771 7.744608 7.703655 18 C 5.726573 7.611446 1.376269 6.844333 7.031912 19 C 8.870096 11.088790 6.465764 1.159165 9.978316 20 C 6.204464 8.280979 2.455568 5.378261 7.499946 21 C 7.201184 9.237257 3.728509 4.819446 8.454442 22 C 7.945713 10.063167 4.866931 3.500989 9.153921 23 C 7.816398 10.028648 5.071024 2.586543 8.995753 24 C 6.908081 9.155822 4.228953 3.502546 8.103923 25 C 6.044997 8.246323 2.849687 4.821681 7.312642 26 C 3.639736 4.166816 4.413382 11.320058 4.272189 27 C 4.019907 4.535689 5.173061 11.537777 4.481418 28 C 4.987088 4.958796 6.515458 12.863245 5.143169 29 C 5.577303 5.074911 7.181752 13.920877 5.598552 30 C 5.306220 4.737839 6.659900 13.749194 5.426175 31 C 4.388549 4.271633 5.337404 12.510637 4.784008 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475524 3.139757 34 H 3.477467 5.394078 1.976846 8.150306 4.720841 35 H 5.068259 5.872968 3.315120 10.915808 6.011619 36 H 7.335392 8.952007 3.340207 7.704441 8.568973 37 H 7.587759 9.486888 4.073726 5.620265 8.821215 38 H 8.809271 10.877792 5.824970 3.481228 9.984897 39 H 7.095672 9.354150 4.862768 3.484676 8.225551 40 H 5.515287 7.699779 2.492518 5.633741 6.776297 41 H 3.965567 4.901120 4.926610 10.764110 4.542941 42 H 6.489419 5.761335 8.250321 14.929342 6.365858 43 H 6.061402 5.212356 7.413743 14.637420 6.087061 44 H 3.281490 3.902381 3.765410 10.639944 4.106206 45 H 2.609659 4.194217 2.692448 8.935589 3.808062 46 H 5.622642 7.067054 2.926155 9.532384 6.707714 47 H 6.655160 7.842922 3.442557 10.482115 7.720815 48 H 5.889246 6.796279 4.133898 11.228958 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327072 19 C 10.731194 8.840042 8.887350 8.883171 9.191986 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522859 6.303620 6.508274 6.130716 6.727517 22 C 9.478055 7.376858 7.568557 7.321247 7.830966 23 C 9.563527 7.551212 7.590088 7.509484 7.869127 24 C 8.703785 6.694692 6.549645 6.559682 6.806556 25 C 7.658323 5.494597 5.295484 5.201498 5.506317 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006176 3.633793 2.525196 3.555856 3.570380 28 C 4.588016 4.769669 3.793192 4.696824 4.574576 29 C 4.606992 5.105485 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692177 4.707535 5.891272 34 H 4.685743 2.629671 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922968 5.584518 5.823656 4.937167 5.689675 37 H 8.692466 6.476431 6.810672 6.305112 7.012923 38 H 10.300716 8.246722 8.533932 8.253624 8.808250 39 H 9.012193 7.143642 6.881378 7.027709 7.141128 40 H 7.121648 4.993631 4.564448 4.567913 4.731910 41 H 4.508358 3.890295 2.720842 3.782160 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829671 7.190751 6.535539 10.546584 7.370388 28 C 6.072751 8.468965 7.879737 11.890316 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498133 6.778731 6.559769 11.432957 7.716136 32 H 7.052059 8.484793 7.715510 10.082915 8.017584 33 H 5.477829 7.192280 7.023132 11.447362 8.015566 34 H 2.482996 4.227705 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107884 6.276031 9.815113 6.929830 42 H 7.579455 9.970222 9.581979 13.932386 10.590946 43 H 6.471762 8.679161 8.599749 13.561362 9.809289 44 H 3.046474 4.663584 4.600954 9.540925 5.745936 45 H 2.627859 3.925942 3.451820 7.858066 4.312718 46 H 2.745333 4.785567 4.143141 8.473812 5.016513 47 H 2.699555 4.527738 4.395858 9.378620 5.559737 48 H 3.427598 5.714348 5.376030 10.151421 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624344 9.379918 8.153301 7.059976 28 C 10.087077 11.005998 10.743998 9.499083 8.426173 29 C 10.820706 11.836551 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413548 10.326476 9.094310 31 C 8.920621 10.049482 10.131256 9.093663 7.833721 32 H 8.930995 9.494559 9.221112 8.336532 7.697414 33 H 8.978467 10.029726 10.220506 9.389375 8.261629 34 H 5.155902 6.033409 5.851864 4.713768 3.531411 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292170 9.094475 8.717544 7.434476 6.438742 42 H 11.895460 12.902699 12.743288 11.538722 10.407947 43 H 10.986014 12.145944 12.257739 11.220819 9.958773 44 H 6.703892 7.875572 8.210793 7.454173 6.206340 45 H 5.301626 6.350086 6.570047 5.804428 4.638517 46 H 6.367077 7.341723 7.213414 6.059462 4.839751 47 H 6.751952 7.895615 8.041570 7.077733 5.777282 48 H 7.782844 8.869985 8.853403 7.735753 6.466129 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156859 5.156683 5.741467 6.295188 6.289729 33 H 3.372172 4.275049 4.701540 4.417240 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321542 9.153178 10.512203 11.130714 10.464723 38 H 10.034549 10.649939 12.032416 12.830719 12.332769 39 H 8.115927 8.191260 9.489107 10.602102 10.550872 40 H 5.859783 6.114918 7.462971 8.459450 8.282715 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433405 5.669408 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914067 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744127 0.000000 33 H 2.917103 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010846 4.403123 3.497061 0.000000 36 H 7.760230 9.330563 8.029707 5.263595 5.198597 37 H 9.090259 9.370256 9.046091 5.701001 6.825397 38 H 10.980994 10.308099 10.831919 7.061997 8.935436 39 H 9.390425 8.351488 9.764894 4.975080 8.040532 40 H 7.078880 7.175764 7.736579 2.709682 5.586505 41 H 3.358034 5.072407 4.972013 3.152422 4.414308 42 H 3.376654 6.981754 5.190681 6.903740 5.944637 43 H 2.129093 6.970815 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549489 3.531445 2.453363 45 H 4.131516 4.674177 3.711525 2.388710 3.253967 46 H 4.352684 7.436744 6.379496 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199863 7.605604 5.764103 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846384 10.143852 7.368282 5.441926 42 H 10.992161 12.208868 13.901603 11.584580 9.481004 43 H 9.604302 11.088617 13.058012 11.499168 9.193478 44 H 5.524529 6.708744 8.680317 7.995850 5.790280 45 H 4.823573 5.486684 7.197597 6.331328 4.286115 46 H 5.803038 6.808355 8.363368 6.283020 3.964168 47 H 5.430684 6.943132 8.821890 7.489615 5.120660 48 H 6.718793 8.075274 9.859772 7.988841 5.621864 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105521 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458904573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060498875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2549 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2609 46. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000014 0.000003426 0.000000999 2 9 0.000002053 0.000003006 0.000001375 3 9 -0.000001149 -0.000000820 -0.000000478 4 8 -0.000000557 -0.000000747 -0.000000325 5 7 0.000002953 -0.000000781 0.000000550 6 7 0.000002902 -0.000002313 -0.000000042 7 7 0.000004786 -0.000001757 0.000000542 8 7 -0.000001016 0.000000667 -0.000000115 9 7 -0.000003001 -0.000005487 -0.000002326 10 6 0.000004003 -0.000002882 0.000000083 11 6 0.000004143 -0.000000536 0.000000762 12 6 0.000002016 0.000000431 0.000000572 13 6 0.000000266 0.000000692 0.000000305 14 6 -0.000000586 0.000002135 0.000000489 15 6 -0.000002358 0.000002344 0.000000151 16 6 -0.000000679 0.000001972 0.000000412 17 6 -0.000000448 0.000002228 0.000000558 18 6 -0.000000981 0.000000783 0.000000083 19 6 -0.000002504 -0.000004508 -0.000001784 20 6 -0.000001371 -0.000000553 -0.000000504 21 6 -0.000001009 -0.000000597 -0.000000354 22 6 -0.000001523 -0.000001818 -0.000000837 23 6 -0.000002258 -0.000003092 -0.000001437 24 6 -0.000002561 -0.000003074 -0.000001631 25 6 -0.000002096 -0.000001844 -0.000001043 26 6 0.000000372 0.000000857 0.000000362 27 6 -0.000000431 -0.000000110 -0.000000112 28 6 -0.000000328 0.000000161 -0.000000127 29 6 0.000000535 0.000001293 0.000000529 30 6 0.000001327 0.000002293 0.000000993 31 6 0.000001273 0.000002045 0.000000851 32 1 0.000004214 -0.000004159 -0.000000257 33 1 0.000004458 0.000000759 0.000001230 34 1 -0.000000799 -0.000000729 -0.000000435 35 1 0.000000061 0.000003137 0.000000947 36 1 -0.000000290 0.000002599 0.000000705 37 1 -0.000000390 0.000000363 0.000000011 38 1 -0.000001142 -0.000001889 -0.000000819 39 1 -0.000003139 -0.000004078 -0.000001916 40 1 -0.000002420 -0.000001794 -0.000001079 41 1 -0.000001100 -0.000001046 -0.000000546 42 1 0.000000560 0.000001456 0.000000566 43 1 0.000002023 0.000003238 0.000001418 44 1 0.000002616 0.000001496 0.000001047 45 1 0.000001877 -0.000000041 0.000000384 46 1 -0.000002993 0.000001316 -0.000000300 47 1 -0.000002950 0.000003400 0.000000322 48 1 -0.000002344 0.000002560 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005487 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000027 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= 6.23D-11 DEPred=-8.35D-12 R=-7.46D+00 Trust test=-7.46D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.39919490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 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2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22530 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87094 0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.097742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099856 6.702094 2 9 0 -1.709374 11.024740 3.033174 3 9 0 2.316053 9.186774 -0.079996 4 8 0 1.179736 8.318081 4.482426 5 7 0 1.080714 11.283623 4.984207 6 7 0 2.361045 11.070247 5.349744 7 7 0 2.169855 13.016216 4.216798 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571151 4.011296 12.033597 10 6 0 2.970068 12.136247 4.868201 11 6 0 0.988186 12.440469 4.307626 12 6 0 0.046261 10.312491 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255318 7.085041 3.484854 16 6 0 -1.424480 7.891940 5.821395 17 6 0 -2.169785 7.374161 8.069792 18 6 0 -0.875846 7.028301 7.794874 19 6 0 2.817525 4.523223 11.316910 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202975 6.285366 10.081253 22 6 0 0.691528 5.673580 10.937463 23 6 0 1.888499 5.153221 10.435194 24 6 0 2.174750 5.253193 9.071237 25 6 0 1.270542 5.864685 8.222987 26 6 0 0.188452 9.632095 2.808213 27 6 0 1.219088 9.180642 1.990403 28 6 0 1.312085 9.638366 0.689193 29 6 0 0.412582 10.539316 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028800 12.286923 4.998422 33 1 0 0.053855 12.812390 3.921308 34 1 0 1.008405 7.866717 5.325726 35 1 0 -2.084545 8.968635 4.122038 36 1 0 -2.727055 7.230049 8.978987 37 1 0 -1.115733 6.699180 10.485765 38 1 0 0.474551 5.601388 11.993170 39 1 0 3.099651 4.850650 8.684548 40 1 0 1.485454 5.937124 7.167378 41 1 0 1.940663 8.479212 2.377254 42 1 0 0.521429 10.872229 -0.870349 43 1 0 -1.345854 11.710558 0.596870 44 1 0 -0.908397 10.830189 5.203841 45 1 0 0.195529 9.918146 6.240521 46 1 0 -0.401513 6.452383 3.719479 47 1 0 -2.168083 6.508989 3.625466 48 1 0 -1.191301 7.382884 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414402 5.618629 3.009324 0.000000 6 N 6.192327 4.683682 5.747310 3.118036 1.348478 7 N 7.487620 4.518335 5.757468 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801742 4.519869 9 N 9.329232 12.572986 13.232535 9.015955 10.429906 10 C 7.357256 5.147810 5.797566 4.234679 2.076074 11 C 6.301025 3.302324 5.621475 4.130536 1.343359 12 C 3.965769 2.907140 5.890828 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065319 5.789800 2.436822 3.823411 15 C 3.753654 3.991417 5.466271 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298883 17 C 1.712432 6.237486 9.477730 4.997947 5.947309 18 C 2.538716 6.272167 8.767029 4.106246 5.462211 19 C 8.172784 11.462234 12.324351 7.987081 9.424577 20 C 3.975968 7.545819 9.497676 4.781323 6.237380 21 C 4.689599 8.625910 10.863454 6.114791 7.253296 22 C 6.060855 9.842613 11.677586 6.992798 8.189341 23 C 6.749917 10.109863 11.270385 6.778947 8.243034 24 C 6.283562 9.211698 9.961831 5.607207 7.366602 25 C 4.971300 7.901913 9.003826 4.474281 6.315902 26 C 5.201632 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736382 3.611922 2.346460 4.927956 4.935737 30 C 6.827425 2.344307 3.601858 4.779091 4.378076 31 C 5.525187 1.356578 4.054270 3.667802 3.344515 32 H 8.274120 6.195316 6.191506 4.912751 3.114164 33 H 6.218843 2.663353 5.854320 4.667042 2.126340 34 H 4.151500 4.755547 5.716146 0.971719 3.434692 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126573 10.551155 6.055236 6.847542 37 H 4.412085 8.637360 11.384225 6.627978 7.490570 38 H 6.755335 10.698776 12.728214 8.018040 9.043273 39 H 7.106301 9.653193 9.809853 5.776415 7.691019 40 H 4.913042 7.292627 7.985897 3.601581 5.789224 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760331 4.498581 2.585748 5.967349 5.895581 43 H 7.261578 2.556965 4.498578 5.743262 5.031822 44 H 3.697480 2.321897 6.404437 3.345359 2.051927 45 H 3.620761 3.891051 6.706748 2.572892 2.055823 46 H 4.226034 4.804994 5.412769 2.561888 5.209359 47 H 3.540365 4.577471 6.403785 3.900653 5.932790 48 H 4.648133 3.726065 4.680291 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682914 0.000000 9 N 9.796277 12.006439 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849841 0.000000 11 C 2.201876 1.317602 5.759337 11.722342 2.081982 12 C 2.438211 3.586493 3.289163 9.915041 3.465775 13 C 3.204471 4.416956 2.956870 9.967438 4.226275 14 C 4.645912 5.819163 2.464150 10.010020 5.716712 15 C 5.695416 6.888133 3.133921 10.287066 6.729206 16 C 4.965308 6.461592 1.301107 8.866069 6.183427 17 C 6.448887 8.093876 2.300771 7.744608 7.703619 18 C 5.726557 7.611442 1.376269 6.844332 7.031898 19 C 8.870116 11.088823 6.465763 1.159165 9.978339 20 C 6.204460 8.280986 2.455567 5.378260 7.499944 21 C 7.201143 9.237234 3.728506 4.819447 8.454402 22 C 7.945685 10.063155 4.866928 3.500990 9.153893 23 C 7.816412 10.028674 5.071022 2.586543 8.995769 24 C 6.908135 9.155879 4.228953 3.502546 8.103979 25 C 6.045047 8.246375 2.849687 4.821680 7.312692 26 C 3.639756 4.166814 4.413383 11.320060 4.272203 27 C 4.019931 4.535683 5.173058 11.537768 4.481434 28 C 4.987117 4.958794 6.515456 12.863235 5.143192 29 C 5.577332 5.074916 7.181751 13.920873 5.598579 30 C 5.306247 4.737850 6.659901 13.749199 5.426202 31 C 4.388571 4.271641 5.337407 12.510645 4.784029 32 H 2.094071 2.144407 6.871435 10.871483 1.077299 33 H 3.224688 2.146233 6.090832 12.475571 3.139757 34 H 3.477473 5.394073 1.976845 8.150306 4.720841 35 H 5.068265 5.872973 3.315121 10.915809 6.011625 36 H 7.335345 8.951977 3.340207 7.704441 8.568929 37 H 7.587683 9.486832 4.073722 5.620266 8.821140 38 H 8.809221 10.877761 5.824967 3.481229 9.984847 39 H 7.095762 9.354238 4.862769 3.484675 8.225644 40 H 5.515380 7.699862 2.492519 5.633741 6.776388 41 H 3.965587 4.901107 4.926605 10.764095 4.542950 42 H 6.489450 5.761342 8.250319 14.929335 6.365889 43 H 6.061428 5.212373 7.413745 14.637429 6.087090 44 H 3.281488 3.902384 3.765430 10.639983 4.106206 45 H 2.609652 4.194217 2.692465 8.935627 3.808058 46 H 5.622647 7.067048 2.926133 9.532342 6.707715 47 H 6.655165 7.842920 3.442540 10.482078 7.720818 48 H 5.889257 6.796277 4.133884 11.228924 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643582 4.773657 3.904013 4.684176 18 C 6.702766 4.262984 4.240910 3.657028 4.327065 19 C 10.731231 8.840072 8.887356 8.883166 9.191957 20 C 7.543072 5.242814 5.253157 4.913390 5.438828 21 C 8.522847 6.303611 6.508262 6.130712 6.727510 22 C 9.478055 7.376859 7.568549 7.321243 7.830952 23 C 9.563558 7.551238 7.590093 7.509479 7.869101 24 C 8.703842 6.694739 6.549662 6.559678 6.806520 25 C 7.658375 5.494643 5.295502 5.201494 5.506283 26 C 3.282496 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570379 28 C 4.588000 4.769670 3.793193 4.696823 4.574575 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983276 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825530 3.692163 4.707530 5.891260 34 H 4.685738 2.629677 1.919822 2.489249 3.020640 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922948 5.584496 5.823646 4.937168 5.689687 37 H 8.692427 6.476397 6.810649 6.305107 7.012926 38 H 10.300700 8.246710 8.533918 8.253619 8.808241 39 H 9.012273 7.143708 6.881406 7.027706 7.141084 40 H 7.121724 4.993701 4.564482 4.567911 4.731863 41 H 4.508337 3.890295 2.720842 3.782159 3.658522 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444122 5.043218 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769833 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520771 4.937245 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192235 5.725318 10.266962 6.739078 27 C 4.829669 7.190745 6.535534 10.546577 7.370381 28 C 6.072750 8.468960 7.879732 11.890306 8.746477 29 C 6.522131 8.910448 8.509876 12.909588 9.522332 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432965 7.716139 32 H 7.052050 8.484751 7.715491 10.082931 8.017574 33 H 5.477831 7.192276 7.023143 11.447405 8.015588 34 H 2.482992 4.227695 3.217147 7.095502 3.813916 35 H 2.117256 4.258448 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720946 2.721537 4.571227 2.155255 38 H 6.851551 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970218 9.581975 13.932380 10.590942 43 H 6.471761 8.679157 8.599750 13.561370 9.809292 44 H 3.046477 4.663573 4.600963 9.540960 5.745957 45 H 2.627851 3.925914 3.451820 7.858103 4.312733 46 H 2.745331 4.785571 4.143129 8.473773 5.016489 47 H 2.699557 4.527755 4.395853 9.378585 5.559720 48 H 3.427598 5.714357 5.376023 10.151390 6.476071 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006737 7.895925 6.684615 27 C 8.710151 9.624328 9.379911 8.153303 7.059980 28 C 10.087061 11.005982 10.743989 9.499083 8.426176 29 C 10.820693 11.836540 11.702802 10.517661 9.367351 30 C 10.277190 11.386837 11.413551 10.326488 9.094321 31 C 8.920615 10.049479 10.131262 9.093679 7.833736 32 H 8.930944 9.494519 9.221121 8.336587 7.697463 33 H 8.978470 10.029739 10.220543 9.389431 8.261681 34 H 5.155884 6.033395 5.851862 4.713780 3.531426 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911769 4.236146 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292149 9.094453 8.717530 7.434474 6.438743 42 H 11.895447 12.902686 12.743282 11.538725 10.407951 43 H 10.986009 12.145941 12.257746 11.220834 9.958786 44 H 6.703893 7.875582 8.210825 7.454223 6.206388 45 H 5.301614 6.350088 6.570079 5.804486 4.638574 46 H 6.367062 7.341701 7.213377 6.059414 4.839705 47 H 6.751951 7.895605 8.041540 7.077686 5.777238 48 H 7.782835 8.869970 8.853375 7.735717 6.466096 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156878 5.156708 5.741502 6.295226 6.289764 33 H 3.372147 4.275015 4.701504 4.417207 3.537024 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235223 8.259368 9.530756 9.937007 9.109770 37 H 8.321520 9.153153 10.512180 11.130694 10.464706 38 H 10.034534 10.649917 12.032395 12.830702 12.332758 39 H 8.115947 8.191271 9.489115 10.602114 10.550891 40 H 5.859808 6.114935 7.462984 8.459465 8.282735 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917083 4.151683 0.000000 34 H 4.416984 5.363593 5.229076 0.000000 35 H 2.800940 7.010854 4.403124 3.497060 0.000000 36 H 7.760225 9.330511 8.029701 5.263584 5.198600 37 H 9.090242 9.370167 9.046069 5.700974 6.825396 38 H 10.980985 10.308033 10.831919 7.061977 8.935437 39 H 9.390449 8.351586 9.764969 4.975103 8.040534 40 H 7.078905 7.175857 7.736649 2.709721 5.586506 41 H 3.358034 5.072425 4.971979 3.152419 4.414307 42 H 3.376654 6.981797 5.190649 6.903738 5.944637 43 H 2.129093 6.970851 3.771619 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531451 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253963 46 H 4.352685 7.436748 6.379482 2.562858 3.053879 47 H 4.501119 8.583175 6.690097 3.850245 2.510662 48 H 3.199863 7.605616 5.764087 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941953 2.467359 0.000000 41 H 8.181129 8.846356 10.143825 7.368288 5.441941 42 H 10.992158 12.208848 13.901586 11.584589 9.481017 43 H 9.604299 11.088603 13.058004 11.499191 9.193499 44 H 5.524514 6.708722 8.680316 7.995915 5.790345 45 H 4.823541 5.486642 7.197584 6.331406 4.286200 46 H 5.803045 6.808351 8.363351 6.282962 3.964107 47 H 5.430705 6.943148 8.821888 7.489554 5.120596 48 H 6.718805 8.075275 9.859762 7.988796 5.621820 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650317 4.327081 47 H 4.724575 6.817896 6.074931 4.769785 4.903828 48 H 3.318893 5.105519 4.706292 4.427600 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458757126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060351393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000011 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 3468 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2065 291. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000401 0.000003419 0.000000963 2 9 0.000002053 0.000003045 0.000001357 3 9 -0.000001106 -0.000000831 -0.000000509 4 8 -0.000000660 -0.000000672 -0.000000416 5 7 0.000003300 -0.000000690 0.000000231 6 7 0.000003059 -0.000002266 0.000000163 7 7 0.000004828 -0.000001896 0.000000564 8 7 -0.000001151 0.000000588 0.000000425 9 7 -0.000002986 -0.000005469 -0.000002278 10 6 0.000003855 -0.000003058 -0.000000050 11 6 0.000004140 0.000000004 0.000001043 12 6 0.000001899 0.000000183 0.000000553 13 6 0.000000442 0.000000507 0.000000216 14 6 -0.000000708 0.000002037 0.000000373 15 6 -0.000002244 0.000002400 0.000000188 16 6 -0.000000186 0.000001859 0.000000550 17 6 -0.000000279 0.000002139 0.000000599 18 6 -0.000000701 0.000000799 -0.000000428 19 6 -0.000002555 -0.000004499 -0.000001867 20 6 -0.000001376 -0.000000559 -0.000000423 21 6 -0.000001055 -0.000000562 -0.000000732 22 6 -0.000001415 -0.000001894 -0.000000853 23 6 -0.000002222 -0.000003094 -0.000001498 24 6 -0.000002483 -0.000003102 -0.000001456 25 6 -0.000002430 -0.000001647 -0.000000961 26 6 0.000000403 0.000000838 0.000000371 27 6 -0.000000324 -0.000000096 -0.000000317 28 6 -0.000000375 0.000000070 0.000000195 29 6 0.000000503 0.000001331 0.000000485 30 6 0.000001395 0.000002309 0.000000810 31 6 0.000001112 0.000002155 0.000001008 32 1 0.000004159 -0.000004160 -0.000000293 33 1 0.000004339 0.000000635 0.000001206 34 1 -0.000000847 -0.000000761 -0.000000337 35 1 0.000000020 0.000003254 0.000000926 36 1 -0.000000325 0.000002670 0.000000675 37 1 -0.000000389 0.000000303 0.000000020 38 1 -0.000001150 -0.000001929 -0.000000781 39 1 -0.000003147 -0.000004036 -0.000001889 40 1 -0.000002398 -0.000001772 -0.000001021 41 1 -0.000001115 -0.000001053 -0.000000592 42 1 0.000000538 0.000001472 0.000000568 43 1 0.000002044 0.000003235 0.000001429 44 1 0.000002485 0.000001552 0.000000999 45 1 0.000001886 -0.000000034 0.000000503 46 1 -0.000003016 0.000001312 -0.000000284 47 1 -0.000003026 0.000003345 0.000000326 48 1 -0.000002390 0.000002618 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000081 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= -1.05D-11 DEPred=-1.10D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.18277644D-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: 0.25976 0.74024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.010116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099828 6.702084 2 9 0 -1.709363 11.024752 3.033188 3 9 0 2.316037 9.186772 -0.080007 4 8 0 1.179732 8.318063 4.482415 5 7 0 1.080730 11.283610 4.984205 6 7 0 2.361066 11.070221 5.349718 7 7 0 2.169869 13.016206 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571158 4.011335 12.033617 10 6 0 2.970087 12.136223 4.868178 11 6 0 0.988198 12.440465 4.307642 12 6 0 0.046275 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315259 4.392888 15 6 0 -1.255335 7.085048 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169796 7.374135 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817530 4.523253 11.316925 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202995 6.285338 10.081248 22 6 0 0.691509 5.673562 10.937463 23 6 0 1.888502 5.153241 10.435204 24 6 0 2.174771 5.253241 9.071253 25 6 0 1.270560 5.864723 8.222999 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219080 9.180637 1.990396 28 6 0 1.312075 9.638367 0.689188 29 6 0 0.412576 10.539326 0.150878 30 6 0 -0.617434 11.000303 0.958853 31 6 0 -0.707420 10.540683 2.257243 32 1 0 4.028822 12.286891 4.998383 33 1 0 0.053862 12.812396 3.921344 34 1 0 1.008403 7.866705 5.325718 35 1 0 -2.084546 8.968644 4.122045 36 1 0 -2.727069 7.230015 8.978973 37 1 0 -1.115771 6.699121 10.485753 38 1 0 0.474518 5.601348 11.993165 39 1 0 3.099687 4.850728 8.684572 40 1 0 1.485487 5.937183 7.167395 41 1 0 1.940652 8.479200 2.377240 42 1 0 0.521422 10.872244 -0.870345 43 1 0 -1.345849 11.710580 0.596886 44 1 0 -0.908380 10.830183 5.203851 45 1 0 0.195548 9.918131 6.240521 46 1 0 -0.401534 6.452382 3.719463 47 1 0 -2.168104 6.509000 3.625462 48 1 0 -1.191323 7.382896 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841161 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380024 3.414395 5.618626 3.009329 0.000000 6 N 6.192358 4.683671 5.747288 3.118034 1.348478 7 N 7.487644 4.518325 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519860 9 N 9.329232 12.572973 13.232549 9.015957 10.429881 10 C 7.357285 5.147797 5.797549 4.234682 2.076074 11 C 6.301046 3.302319 5.621489 4.130548 1.343359 12 C 3.965793 2.907139 5.890828 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823410 15 C 3.753639 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997954 5.947328 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462222 12.324364 7.987083 9.424555 20 C 3.975968 7.545813 9.497684 4.781327 6.237374 21 C 4.689597 8.625911 10.863469 6.114805 7.253311 22 C 6.060854 9.842610 11.677601 6.992810 8.189347 23 C 6.749918 10.109853 11.270396 6.778950 8.243016 24 C 6.283564 9.211681 9.961836 5.607198 7.366562 25 C 4.971301 7.901897 9.003829 4.474270 6.315865 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827430 2.344307 3.601858 4.779091 4.378069 31 C 5.525194 1.356578 4.054270 3.667802 3.344509 32 H 8.274151 6.195301 6.191479 4.912751 3.114164 33 H 6.218857 2.663354 5.854349 4.667056 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126578 10.551158 6.055244 6.847565 37 H 4.412083 8.637370 11.384243 6.627999 7.490607 38 H 6.755333 10.698777 12.728234 8.018057 9.043291 39 H 7.106303 9.653170 9.809854 5.776397 7.690961 40 H 4.913045 7.292605 7.985892 3.601554 5.789164 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697502 2.321898 6.404438 3.345359 2.051926 45 H 3.620792 3.891052 6.706746 2.572892 2.055824 46 H 4.226021 4.804993 5.412768 2.561887 5.209361 47 H 3.540340 4.577472 6.403787 3.900652 5.932791 48 H 4.648118 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796260 12.006412 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849821 0.000000 11 C 2.201876 1.317602 5.759328 11.722313 2.081982 12 C 2.438211 3.586494 3.289152 9.915018 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133933 10.287090 6.729203 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448916 8.093894 2.300771 7.744608 7.703646 18 C 5.726569 7.611445 1.376269 6.844333 7.031908 19 C 8.870101 11.088799 6.465764 1.159165 9.978323 20 C 6.204463 8.280981 2.455568 5.378261 7.499946 21 C 7.201173 9.237251 3.728508 4.819447 8.454432 22 C 7.945706 10.063164 4.866930 3.500989 9.153913 23 C 7.816402 10.028655 5.071024 2.586543 8.995758 24 C 6.908096 9.155837 4.228953 3.502546 8.103939 25 C 6.045010 8.246337 2.849687 4.821681 7.312656 26 C 3.639741 4.166815 4.413382 11.320059 4.272192 27 C 4.019913 4.535688 5.173060 11.537775 4.481422 28 C 4.987096 4.958796 6.515458 12.863243 5.143175 29 C 5.577311 5.074912 7.181752 13.920876 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426182 31 C 4.388555 4.271635 5.337405 12.510639 4.784013 32 H 2.094071 2.144406 6.871433 10.871468 1.077299 33 H 3.224689 2.146233 6.090821 12.475537 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872969 3.315120 10.915808 6.011621 36 H 7.335380 8.951999 3.340207 7.704441 8.568962 37 H 7.587738 9.486873 4.073724 5.620265 8.821195 38 H 8.809258 10.877783 5.824969 3.481229 9.984884 39 H 7.095696 9.354174 4.862768 3.484676 8.225576 40 H 5.515312 7.699802 2.492518 5.633741 6.776322 41 H 3.965572 4.901117 4.926609 10.764106 4.542943 42 H 6.489428 5.761337 8.250321 14.929340 6.365866 43 H 6.061409 5.212361 7.413744 14.637423 6.087069 44 H 3.281490 3.902382 3.765416 10.639955 4.106206 45 H 2.609657 4.194217 2.692452 8.935599 3.808061 46 H 5.622644 7.067053 2.926149 9.532373 6.707714 47 H 6.655161 7.842921 3.442553 10.482106 7.720816 48 H 5.889249 6.796278 4.133895 11.228950 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056510 4.643596 4.773664 3.904012 4.684170 18 C 6.702765 4.262983 4.240911 3.657029 4.327070 19 C 10.731204 8.840050 8.887352 8.883170 9.191979 20 C 7.543062 5.242804 5.253156 4.913392 5.438839 21 C 8.522855 6.303618 6.508270 6.130715 6.727516 22 C 9.478055 7.376858 7.568555 7.321246 7.830963 23 C 9.563535 7.551219 7.590089 7.509483 7.869121 24 C 8.703801 6.694705 6.549650 6.559681 6.806547 25 C 7.658338 5.494610 5.295489 5.201497 5.506308 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269315 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692173 4.707534 5.891269 34 H 4.685741 2.629673 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922963 5.584513 5.823654 4.937167 5.689678 37 H 8.692455 6.476422 6.810666 6.305110 7.012924 38 H 10.300712 8.246719 8.533928 8.253623 8.808248 39 H 9.012215 7.143660 6.881386 7.027709 7.141117 40 H 7.121669 4.993650 4.564458 4.567913 4.731898 41 H 4.508352 3.890295 2.720842 3.782159 3.658522 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052056 8.484782 7.715505 10.082920 8.017582 33 H 5.477829 7.192279 7.023135 11.447374 8.015572 34 H 2.482995 4.227702 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815110 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590945 43 H 6.471761 8.679160 8.599749 13.561365 9.809290 44 H 3.046475 4.663582 4.600957 9.540935 5.745942 45 H 2.627857 3.925935 3.451820 7.858076 4.312722 46 H 2.745332 4.785568 4.143138 8.473803 5.016507 47 H 2.699556 4.527742 4.395856 9.378611 5.559733 48 H 3.427598 5.714351 5.376028 10.151414 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055813 9.006737 7.895917 6.684606 27 C 8.710163 9.624340 9.379917 8.153302 7.059977 28 C 10.087072 11.005994 10.743996 9.499083 8.426174 29 C 10.820702 11.836548 11.702805 10.517658 9.367347 30 C 10.277196 11.386842 11.413549 10.326479 9.094313 31 C 8.920620 10.049481 10.131258 9.093668 7.833725 32 H 8.930982 9.494548 9.221115 8.336547 7.697428 33 H 8.978468 10.029729 10.220516 9.389390 8.261643 34 H 5.155897 6.033405 5.851864 4.713771 3.531415 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292164 9.094469 8.717540 7.434476 6.438743 42 H 11.895456 12.902695 12.743287 11.538723 10.407948 43 H 10.986013 12.145943 12.257741 11.220824 9.958777 44 H 6.703893 7.875575 8.210802 7.454187 6.206353 45 H 5.301622 6.350087 6.570056 5.804443 4.638532 46 H 6.367074 7.341717 7.213405 6.059450 4.839739 47 H 6.751952 7.895613 8.041563 7.077721 5.777271 48 H 7.782842 8.869981 8.853396 7.735744 6.466120 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295198 6.289738 33 H 3.372166 4.275040 4.701531 4.417232 3.537043 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235228 8.259372 9.530760 9.937011 9.109773 37 H 8.321536 9.153171 10.512197 11.130708 10.464719 38 H 10.034545 10.649933 12.032411 12.830714 12.332766 39 H 8.115933 8.191263 9.489110 10.602106 10.550877 40 H 5.859790 6.114923 7.462975 8.459454 8.282720 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744134 0.000000 33 H 2.917098 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760229 9.330550 8.029706 5.263592 5.198598 37 H 9.090254 9.370232 9.046084 5.700994 6.825397 38 H 10.980992 10.308081 10.831919 7.061991 8.935436 39 H 9.390432 8.351515 9.764915 4.975086 8.040533 40 H 7.078887 7.175790 7.736598 2.709693 5.586506 41 H 3.358034 5.072411 4.972004 3.152421 4.414308 42 H 3.376654 6.981765 5.190673 6.903739 5.944637 43 H 2.129093 6.970824 3.771632 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352684 7.436745 6.379492 2.562867 3.053879 47 H 4.501121 8.583171 6.690103 3.850251 2.510663 48 H 3.199863 7.605607 5.764098 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846377 10.143845 7.368284 5.441930 42 H 10.992161 12.208862 13.901598 11.584583 9.481008 43 H 9.604302 11.088613 13.058010 11.499175 9.193484 44 H 5.524525 6.708738 8.680317 7.995868 5.790298 45 H 4.823565 5.486672 7.197593 6.331349 4.286138 46 H 5.803039 6.808354 8.363364 6.283005 3.964153 47 H 5.430689 6.943136 8.821890 7.489599 5.120644 48 H 6.718796 8.075274 9.859770 7.988829 5.621852 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458462237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060056536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000009 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3388 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2372 2199. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000037 0.000003420 0.000000983 2 9 0.000002068 0.000003010 0.000001361 3 9 -0.000001099 -0.000000839 -0.000000515 4 8 -0.000000585 -0.000000721 -0.000000342 5 7 0.000002950 -0.000000722 0.000000444 6 7 0.000002897 -0.000002326 0.000000028 7 7 0.000004772 -0.000001812 0.000000549 8 7 -0.000001048 0.000000654 -0.000000051 9 7 -0.000002987 -0.000005497 -0.000002307 10 6 0.000004021 -0.000002842 0.000000030 11 6 0.000004169 -0.000000484 0.000000841 12 6 0.000001997 0.000000379 0.000000563 13 6 0.000000292 0.000000694 0.000000239 14 6 -0.000000609 0.000002121 0.000000497 15 6 -0.000002340 0.000002360 0.000000158 16 6 -0.000000636 0.000001972 0.000000378 17 6 -0.000000401 0.000002207 0.000000562 18 6 -0.000000954 0.000000767 0.000000085 19 6 -0.000002546 -0.000004481 -0.000001832 20 6 -0.000001365 -0.000000549 -0.000000497 21 6 -0.000000989 -0.000000598 -0.000000432 22 6 -0.000001486 -0.000001832 -0.000000846 23 6 -0.000002274 -0.000003083 -0.000001441 24 6 -0.000002547 -0.000003091 -0.000001588 25 6 -0.000002174 -0.000001810 -0.000001007 26 6 0.000000316 0.000000910 0.000000349 27 6 -0.000000454 -0.000000093 -0.000000092 28 6 -0.000000368 0.000000167 -0.000000071 29 6 0.000000505 0.000001321 0.000000523 30 6 0.000001334 0.000002272 0.000001021 31 6 0.000001326 0.000002001 0.000000855 32 1 0.000004204 -0.000004159 -0.000000258 33 1 0.000004467 0.000000717 0.000001235 34 1 -0.000000794 -0.000000753 -0.000000403 35 1 0.000000066 0.000003144 0.000000953 36 1 -0.000000295 0.000002620 0.000000701 37 1 -0.000000391 0.000000361 0.000000019 38 1 -0.000001137 -0.000001888 -0.000000823 39 1 -0.000003144 -0.000004080 -0.000001911 40 1 -0.000002411 -0.000001798 -0.000001079 41 1 -0.000001087 -0.000001055 -0.000000555 42 1 0.000000558 0.000001457 0.000000563 43 1 0.000002031 0.000003231 0.000001416 44 1 0.000002615 0.000001498 0.000001041 45 1 0.000001882 -0.000000035 0.000000408 46 1 -0.000002999 0.000001314 -0.000000299 47 1 -0.000002961 0.000003385 0.000000321 48 1 -0.000002355 0.000002566 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005497 RMS 0.000001875 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 0.000000025 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= -2.68D-11 DEPred=-4.01D-11 R= 6.69D-01 Trust test= 6.69D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.39332439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74383 0.25617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 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D97 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 -0.00000 0.00000 -0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.919486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901362 8.099834 6.702086 2 9 0 -1.709366 11.024749 3.033185 3 9 0 2.316042 9.186773 -0.080004 4 8 0 1.179734 8.318067 4.482417 5 7 0 1.080726 11.283613 4.984205 6 7 0 2.361061 11.070228 5.349723 7 7 0 2.169864 13.016209 4.216800 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011324 12.033613 10 6 0 2.970082 12.136230 4.868183 11 6 0 0.988194 12.440467 4.307639 12 6 0 0.046272 10.312483 5.238151 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315258 4.392887 15 6 0 -1.255331 7.085046 3.484848 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169793 7.374141 8.069785 18 6 0 -0.875850 7.028295 7.794871 19 6 0 2.817528 4.523245 11.316922 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202989 6.285348 10.081250 22 6 0 0.691515 5.673568 10.937463 23 6 0 1.888501 5.153236 10.435202 24 6 0 2.174764 5.253226 9.071249 25 6 0 1.270555 5.864712 8.222996 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312078 9.638367 0.689189 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000300 0.958851 31 6 0 -0.707420 10.540681 2.257242 32 1 0 4.028816 12.286900 4.998391 33 1 0 0.053859 12.812395 3.921337 34 1 0 1.008404 7.866707 5.325720 35 1 0 -2.084545 8.968642 4.122043 36 1 0 -2.727065 7.230023 8.978976 37 1 0 -1.115760 6.699140 10.485756 38 1 0 0.474528 5.601362 11.993167 39 1 0 3.099676 4.850704 8.684566 40 1 0 1.485477 5.937164 7.167390 41 1 0 1.940655 8.479203 2.377243 42 1 0 0.521423 10.872241 -0.870346 43 1 0 -1.345850 11.710575 0.596883 44 1 0 -0.908384 10.830183 5.203849 45 1 0 0.195544 9.918134 6.240521 46 1 0 -0.401528 6.452382 3.719467 47 1 0 -2.168099 6.508997 3.625462 48 1 0 -1.191318 7.382893 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380017 3.414397 5.618626 3.009328 0.000000 6 N 6.192351 4.683673 5.747292 3.118035 1.348478 7 N 7.487637 4.518327 5.757471 4.808684 2.185640 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572976 13.232548 9.015957 10.429888 10 C 7.357278 5.147799 5.797553 4.234682 2.076074 11 C 6.301040 3.302320 5.621486 4.130546 1.343359 12 C 3.965786 2.907140 5.890828 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823410 15 C 3.753643 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477732 4.997953 5.947322 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172784 11.462226 12.324363 7.987083 9.424561 20 C 3.975968 7.545814 9.497682 4.781326 6.237375 21 C 4.689597 8.625909 10.863465 6.114801 7.253306 22 C 6.060854 9.842610 11.677598 6.992807 8.189345 23 C 6.749917 10.109855 11.270395 6.778950 8.243021 24 C 6.283563 9.211686 9.961837 5.607202 7.366574 25 C 4.971301 7.901902 9.003830 4.474274 6.315876 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378070 31 C 5.525192 1.356578 4.054270 3.667802 3.344510 32 H 8.274144 6.195304 6.191484 4.912752 3.114164 33 H 6.218852 2.663354 5.854343 4.667053 2.126339 34 H 4.151506 4.755546 5.716148 0.971719 3.434692 35 H 2.842294 2.356682 6.088509 3.347930 4.015141 36 H 2.443600 7.126576 10.551158 6.055242 6.847559 37 H 4.412083 8.637365 11.384238 6.627993 7.490595 38 H 6.755334 10.698775 12.728229 8.018052 9.043285 39 H 7.106302 9.653177 9.809856 5.776404 7.690978 40 H 4.913044 7.292612 7.985896 3.601563 5.789183 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261581 2.556965 4.498578 5.743262 5.031816 44 H 3.697496 2.321898 6.404438 3.345359 2.051927 45 H 3.620784 3.891052 6.706746 2.572892 2.055824 46 H 4.226025 4.804993 5.412769 2.561887 5.209361 47 H 3.540346 4.577471 6.403787 3.900652 5.932791 48 H 4.648122 3.726064 4.680293 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682909 0.000000 9 N 9.796266 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849829 0.000000 11 C 2.201876 1.317602 5.759330 11.722321 2.081982 12 C 2.438211 3.586494 3.289155 9.915024 3.465775 13 C 3.204467 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819163 2.464152 10.010023 5.716711 15 C 5.695412 6.888135 3.133930 10.287085 6.729204 16 C 4.965313 6.461594 1.301107 8.866070 6.183431 17 C 6.448909 8.093889 2.300771 7.744608 7.703639 18 C 5.726566 7.611444 1.376269 6.844333 7.031906 19 C 8.870107 11.088806 6.465764 1.159165 9.978329 20 C 6.204463 8.280982 2.455568 5.378261 7.499946 21 C 7.201165 9.237245 3.728507 4.819447 8.454423 22 C 7.945700 10.063160 4.866929 3.500990 9.153908 23 C 7.816406 10.028661 5.071023 2.586543 8.995762 24 C 6.908109 9.155851 4.228953 3.502546 8.103952 25 C 6.045022 8.246349 2.849687 4.821681 7.312668 26 C 3.639744 4.166815 4.413383 11.320060 4.272194 27 C 4.019917 4.535687 5.173060 11.537775 4.481425 28 C 4.987100 4.958795 6.515458 12.863242 5.143178 29 C 5.577315 5.074913 7.181752 13.920877 5.598563 30 C 5.306231 4.737843 6.659900 13.749198 5.426186 31 C 4.388558 4.271636 5.337405 12.510641 4.784016 32 H 2.094071 2.144406 6.871435 10.871474 1.077299 33 H 3.224688 2.146233 6.090823 12.475546 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315121 10.915809 6.011622 36 H 7.335371 8.951993 3.340207 7.704441 8.568954 37 H 7.587722 9.486859 4.073723 5.620266 8.821178 38 H 8.809248 10.877776 5.824968 3.481229 9.984873 39 H 7.095717 9.354194 4.862769 3.484676 8.225598 40 H 5.515333 7.699821 2.492519 5.633741 6.776343 41 H 3.965575 4.901115 4.926608 10.764105 4.542944 42 H 6.489432 5.761338 8.250321 14.929341 6.365871 43 H 6.061413 5.212363 7.413744 14.637425 6.087073 44 H 3.281489 3.902382 3.765419 10.639962 4.106206 45 H 2.609656 4.194217 2.692455 8.935606 3.808061 46 H 5.622645 7.067052 2.926146 9.532366 6.707715 47 H 6.655162 7.842921 3.442550 10.482099 7.720816 48 H 5.889251 6.796278 4.133892 11.228944 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056506 4.643592 4.773662 3.904013 4.684171 18 C 6.702765 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840056 8.887353 8.883169 9.191974 20 C 7.543064 5.242806 5.253157 4.913392 5.438837 21 C 8.522851 6.303614 6.508268 6.130714 6.727515 22 C 9.478054 7.376857 7.568553 7.321245 7.830961 23 C 9.563541 7.551224 7.590090 7.509482 7.869116 24 C 8.703813 6.694714 6.549654 6.559681 6.806540 25 C 7.658349 5.494619 5.295493 5.201497 5.506302 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769670 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825530 3.692171 4.707533 5.891267 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922958 5.584508 5.823652 4.937167 5.689680 37 H 8.692445 6.476413 6.810660 6.305109 7.012925 38 H 10.300706 8.246715 8.533925 8.253622 8.808247 39 H 9.012233 7.143674 6.881393 7.027709 7.141109 40 H 7.121686 4.993665 4.564466 4.567913 4.731889 41 H 4.508350 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152466 5.413039 6.115312 6.038826 43 H 4.444121 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266963 6.739079 27 C 4.829670 7.190748 6.535537 10.546583 7.370385 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432961 7.716137 32 H 7.052055 8.484775 7.715502 10.082925 8.017581 33 H 5.477829 7.192277 7.023136 11.447382 8.015575 34 H 2.482994 4.227701 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815109 6.929826 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663579 4.600958 9.540941 5.745945 45 H 2.627855 3.925929 3.451820 7.858083 4.312724 46 H 2.745332 4.785569 4.143136 8.473796 5.016503 47 H 2.699556 4.527746 4.395856 9.378605 5.559731 48 H 3.427598 5.714352 5.376027 10.151408 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055811 9.006737 7.895920 6.684609 27 C 8.710160 9.624337 9.379916 8.153304 7.059979 28 C 10.087069 11.005991 10.743995 9.499085 8.426176 29 C 10.820699 11.836546 11.702805 10.517660 9.367349 30 C 10.277194 11.386840 11.413550 10.326483 9.094316 31 C 8.920617 10.049480 10.131259 9.093672 7.833729 32 H 8.930972 9.494541 9.221119 8.336561 7.697440 33 H 8.978466 10.029730 10.220522 9.389402 8.261654 34 H 5.155894 6.033402 5.851864 4.713775 3.531419 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266601 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292161 9.094466 8.717539 7.434477 6.438744 42 H 11.895454 12.902693 12.743286 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220827 9.958780 44 H 6.703891 7.875575 8.210807 7.454196 6.206362 45 H 5.301619 6.350085 6.570061 5.804455 4.638544 46 H 6.367072 7.341714 7.213398 6.059442 4.839731 47 H 6.751953 7.895612 8.041558 7.077713 5.777263 48 H 7.782841 8.869979 8.853392 7.735737 6.466115 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156693 5.741481 6.295203 6.289743 33 H 3.372162 4.275035 4.701526 4.417227 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321530 9.153166 10.512192 11.130703 10.464714 38 H 10.034542 10.649929 12.032407 12.830711 12.332763 39 H 8.115938 8.191267 9.489113 10.602110 10.550883 40 H 5.859796 6.114928 7.462979 8.459459 8.282726 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669410 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744137 0.000000 33 H 2.917095 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497060 0.000000 36 H 7.760228 9.330541 8.029703 5.263590 5.198598 37 H 9.090249 9.370214 9.046076 5.700988 6.825396 38 H 10.980989 10.308069 10.831916 7.061988 8.935436 39 H 9.390438 8.351538 9.764931 4.975092 8.040533 40 H 7.078893 7.175812 7.736614 2.709702 5.586506 41 H 3.358034 5.072414 4.971999 3.152421 4.414308 42 H 3.376654 6.981772 5.190668 6.903739 5.944637 43 H 2.129093 6.970829 3.771629 6.532972 4.526657 44 H 2.967607 5.151717 2.549493 3.531447 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352685 7.436746 6.379490 2.562865 3.053879 47 H 4.501120 8.583172 6.690102 3.850250 2.510662 48 H 3.199863 7.605608 5.764096 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846371 10.143840 7.368287 5.441935 42 H 10.992160 12.208857 13.901595 11.584586 9.481012 43 H 9.604300 11.088608 13.058007 11.499181 9.193490 44 H 5.524521 6.708731 8.680314 7.995881 5.790311 45 H 4.823559 5.486662 7.197589 6.331365 4.286156 46 H 5.803041 6.808354 8.363362 6.282994 3.964141 47 H 5.430694 6.943141 8.821891 7.489588 5.120631 48 H 6.718798 8.075275 9.859769 7.988821 5.621844 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187961 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458299441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059893737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 197 129. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2374 621. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 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 -0.000000002 0.000003386 0.000000980 2 9 0.000002075 0.000003011 0.000001357 3 9 -0.000001105 -0.000000837 -0.000000517 4 8 -0.000000593 -0.000000710 -0.000000349 5 7 0.000003064 -0.000000717 0.000000439 6 7 0.000002871 -0.000002313 -0.000000020 7 7 0.000004787 -0.000001766 0.000000535 8 7 -0.000001028 0.000000701 -0.000000132 9 7 -0.000002969 -0.000005496 -0.000002286 10 6 0.000004013 -0.000002931 0.000000073 11 6 0.000004099 -0.000000479 0.000000878 12 6 0.000001993 0.000000393 0.000000567 13 6 0.000000295 0.000000663 0.000000228 14 6 -0.000000622 0.000002117 0.000000522 15 6 -0.000002338 0.000002367 0.000000163 16 6 -0.000000640 0.000001975 0.000000379 17 6 -0.000000488 0.000002223 0.000000554 18 6 -0.000000980 0.000000774 0.000000091 19 6 -0.000002747 -0.000004355 -0.000002023 20 6 -0.000001346 -0.000000564 -0.000000477 21 6 -0.000000996 -0.000000633 -0.000000340 22 6 -0.000001332 -0.000001916 -0.000000906 23 6 -0.000002198 -0.000003123 -0.000001403 24 6 -0.000002549 -0.000003105 -0.000001378 25 6 -0.000002085 -0.000001837 -0.000001010 26 6 0.000000364 0.000000885 0.000000337 27 6 -0.000000454 -0.000000093 -0.000000107 28 6 -0.000000349 0.000000128 -0.000000012 29 6 0.000000518 0.000001322 0.000000494 30 6 0.000001324 0.000002296 0.000000996 31 6 0.000001285 0.000002017 0.000000915 32 1 0.000004214 -0.000004153 -0.000000269 33 1 0.000004448 0.000000726 0.000001234 34 1 -0.000000792 -0.000000752 -0.000000399 35 1 0.000000071 0.000003146 0.000000953 36 1 -0.000000298 0.000002618 0.000000706 37 1 -0.000000415 0.000000349 0.000000010 38 1 -0.000001159 -0.000001892 -0.000000856 39 1 -0.000003176 -0.000004038 -0.000001917 40 1 -0.000002410 -0.000001774 -0.000001104 41 1 -0.000001103 -0.000001047 -0.000000569 42 1 0.000000558 0.000001463 0.000000554 43 1 0.000002031 0.000003240 0.000001415 44 1 0.000002603 0.000001502 0.000001037 45 1 0.000001882 -0.000000035 0.000000408 46 1 -0.000003000 0.000001314 -0.000000300 47 1 -0.000002960 0.000003381 0.000000319 48 1 -0.000002359 0.000002567 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001875 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 0.000000023 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= 6.37D-12 DEPred=-3.92D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.18837261D-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= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00000 -0.00000 3.13358 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 0.00000 -0.00001 -0.00001 1.22530 D6 -0.87094 -0.00000 0.00000 -0.00001 -0.00001 -0.87094 D7 -2.95284 0.00000 0.00000 -0.00001 -0.00001 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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=-4.313445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901371 8.099813 6.702078 2 9 0 -1.709358 11.024759 3.033196 3 9 0 2.316028 9.186770 -0.080013 4 8 0 1.179730 8.318054 4.482409 5 7 0 1.080739 11.283602 4.984204 6 7 0 2.361077 11.070206 5.349705 7 7 0 2.169878 13.016199 4.216802 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571162 4.011357 12.033627 10 6 0 2.970099 12.136209 4.868167 11 6 0 0.988206 12.440463 4.307650 12 6 0 0.046283 10.312475 5.238152 13 6 0 0.063994 9.133617 4.235429 14 6 0 -1.255445 8.315260 4.392887 15 6 0 -1.255345 7.085051 3.484843 16 6 0 -1.424484 7.891934 5.821392 17 6 0 -2.169802 7.374121 8.069777 18 6 0 -0.875854 7.028288 7.794869 19 6 0 2.817534 4.523270 11.316933 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203007 6.285322 10.081245 22 6 0 0.691499 5.673550 10.937462 23 6 0 1.888503 5.153252 10.435210 24 6 0 2.174783 5.253269 9.071262 25 6 0 1.270571 5.864746 8.223006 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219075 9.180634 1.990392 28 6 0 1.312070 9.638367 0.689185 29 6 0 0.412573 10.539331 0.150879 30 6 0 -0.617434 11.000310 0.958858 31 6 0 -0.707418 10.540687 2.257247 32 1 0 4.028835 12.286872 4.998364 33 1 0 0.053868 12.812399 3.921362 34 1 0 1.008403 7.866698 5.325714 35 1 0 -2.084546 8.968650 4.122048 36 1 0 -2.727078 7.229996 8.978965 37 1 0 -1.115793 6.699086 10.485746 38 1 0 0.474499 5.601323 11.993162 39 1 0 3.099709 4.850773 8.684585 40 1 0 1.485506 5.937219 7.167404 41 1 0 1.940645 8.479193 2.377232 42 1 0 0.521417 10.872251 -0.870343 43 1 0 -1.345846 11.710591 0.596895 44 1 0 -0.908371 10.830180 5.203857 45 1 0 0.195558 9.918123 6.240521 46 1 0 -0.401545 6.452382 3.719455 47 1 0 -2.168116 6.509007 3.625459 48 1 0 -1.191336 7.382903 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841167 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650800 4.215838 4.781374 0.000000 5 N 5.380038 3.414392 5.618624 3.009331 0.000000 6 N 6.192375 4.683666 5.747278 3.118032 1.348478 7 N 7.487658 4.518321 5.757474 4.808690 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519856 9 N 9.329232 12.572966 13.232557 9.015958 10.429867 10 C 7.357302 5.147791 5.797542 4.234683 2.076074 11 C 6.301058 3.302317 5.621496 4.130554 1.343359 12 C 3.965806 2.907139 5.890827 2.415277 1.441416 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823411 15 C 3.753630 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298888 17 C 1.712432 6.237493 9.477735 4.997958 5.947338 18 C 2.538716 6.272164 8.767036 4.106253 5.462215 19 C 8.172785 11.462216 12.324371 7.987084 9.424542 20 C 3.975968 7.545810 9.497687 4.781329 6.237370 21 C 4.689597 8.625912 10.863477 6.114813 7.253320 22 C 6.060853 9.842610 11.677610 6.992816 8.189351 23 C 6.749918 10.109847 11.270402 6.778951 8.243006 24 C 6.283565 9.211671 9.961838 5.607193 7.366539 25 C 4.971302 7.901888 9.003830 4.474264 6.315843 26 C 5.201641 2.364701 3.614795 2.347822 2.873779 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605160 29 C 7.736387 3.611922 2.346460 4.927956 4.935728 30 C 6.827432 2.344307 3.601858 4.779091 4.378066 31 C 5.525198 1.356578 4.054270 3.667801 3.344506 32 H 8.274169 6.195294 6.191466 4.912751 3.114164 33 H 6.218866 2.663355 5.854362 4.667063 2.126339 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126581 10.551160 6.055249 6.847577 37 H 4.412082 8.637376 11.384254 6.628012 7.490628 38 H 6.755333 10.698779 12.728245 8.018066 9.043302 39 H 7.106304 9.653156 9.809853 5.776387 7.690926 40 H 4.913047 7.292592 7.985888 3.601538 5.789129 41 H 6.503333 4.498079 2.584499 2.244265 3.924341 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261586 2.556965 4.498578 5.743262 5.031811 44 H 3.697515 2.321898 6.404439 3.345359 2.051926 45 H 3.620809 3.891052 6.706745 2.572892 2.055824 46 H 4.226014 4.804993 5.412767 2.561886 5.209361 47 H 3.540326 4.577472 6.403787 3.900652 5.932791 48 H 4.648109 3.726063 4.680295 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682903 0.000000 9 N 9.796248 12.006396 7.607506 0.000000 10 C 1.318768 1.356101 6.142725 10.849808 0.000000 11 C 2.201876 1.317602 5.759323 11.722296 2.081982 12 C 2.438211 3.586494 3.289146 9.915006 3.465775 13 C 3.204463 4.416960 2.956865 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716709 15 C 5.695409 6.888137 3.133939 10.287103 6.729202 16 C 4.965317 6.461597 1.301107 8.866071 6.183435 17 C 6.448930 8.093904 2.300771 7.744609 7.703660 18 C 5.726574 7.611447 1.376269 6.844333 7.031913 19 C 8.870092 11.088785 6.465765 1.159165 9.978311 20 C 6.204464 8.280977 2.455568 5.378261 7.499945 21 C 7.201189 9.237261 3.728509 4.819447 8.454447 22 C 7.945716 10.063169 4.866931 3.500989 9.153924 23 C 7.816395 10.028644 5.071025 2.586543 8.995750 24 C 6.908071 9.155812 4.228953 3.502546 8.103913 25 C 6.044987 8.246314 2.849687 4.821681 7.312632 26 C 3.639735 4.166816 4.413381 11.320058 4.272187 27 C 4.019905 4.535690 5.173061 11.537778 4.481417 28 C 4.987086 4.958797 6.515459 12.863246 5.143167 29 C 5.577301 5.074911 7.181752 13.920878 5.598550 30 C 5.306219 4.737839 6.659899 13.749194 5.426173 31 C 4.388547 4.271632 5.337403 12.510636 4.784007 32 H 2.094071 2.144406 6.871431 10.871456 1.077299 33 H 3.224688 2.146233 6.090815 12.475518 3.139757 34 H 3.477465 5.394077 1.976846 8.150307 4.720839 35 H 5.068259 5.872968 3.315120 10.915808 6.011619 36 H 7.335398 8.952012 3.340207 7.704442 8.568980 37 H 7.587769 9.486897 4.073726 5.620265 8.821226 38 H 8.809277 10.877797 5.824970 3.481228 9.984904 39 H 7.095657 9.354135 4.862768 3.484677 8.225535 40 H 5.515271 7.699765 2.492518 5.633741 6.776282 41 H 3.965565 4.901121 4.926610 10.764112 4.542939 42 H 6.489418 5.761335 8.250321 14.929343 6.365857 43 H 6.061401 5.212356 7.413742 14.637419 6.087060 44 H 3.281490 3.902381 3.765408 10.639941 4.106206 45 H 2.609659 4.194217 2.692445 8.935585 3.808062 46 H 5.622642 7.067055 2.926158 9.532391 6.707713 47 H 6.655160 7.842922 3.442560 10.482121 7.720815 48 H 5.889246 6.796279 4.133900 11.228964 6.768181 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056517 4.643604 4.773667 3.904012 4.684166 18 C 6.702764 4.262982 4.240913 3.657030 4.327073 19 C 10.731189 8.840039 8.887349 8.883172 9.191991 20 C 7.543056 5.242800 5.253156 4.913394 5.438846 21 C 8.522861 6.303623 6.508276 6.130717 6.727519 22 C 9.478056 7.376859 7.568558 7.321248 7.830968 23 C 9.563523 7.551209 7.590087 7.509485 7.869131 24 C 8.703776 6.694685 6.549643 6.559683 6.806562 25 C 7.658315 5.494590 5.295481 5.201498 5.506322 26 C 3.282509 2.527399 1.516877 2.515965 3.004962 27 C 4.006178 3.633793 2.525196 3.555856 3.570380 28 C 4.588019 4.769669 3.793192 4.696824 4.574576 29 C 4.606994 5.105485 4.333715 5.071825 5.082255 30 C 3.983281 4.384747 3.832076 4.405578 4.702849 31 C 3.269317 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077284 2.825529 3.692178 4.707536 5.891273 34 H 4.685742 2.629670 1.919821 2.489253 3.020651 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922972 5.584522 5.823658 4.937166 5.689673 37 H 8.692473 6.476437 6.810676 6.305113 7.012923 38 H 10.300719 8.246725 8.533934 8.253625 8.808251 39 H 9.012180 7.143633 6.881374 7.027710 7.141135 40 H 7.121635 4.993620 4.564443 4.567914 4.731917 41 H 4.508360 3.890295 2.720843 3.782160 3.658523 42 H 5.430358 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275130 1.087446 2.157117 2.843999 4.210128 46 H 6.175313 4.172207 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266961 6.739079 27 C 4.829670 7.190752 6.535540 10.546586 7.370389 28 C 6.072751 8.468966 7.879737 11.890317 8.746484 29 C 6.522132 8.910453 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716136 32 H 7.052059 8.484799 7.715512 10.082910 8.017584 33 H 5.477829 7.192283 7.023132 11.447357 8.015564 34 H 2.482996 4.227707 3.217155 7.095504 3.813921 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029919 2.675849 4.581717 2.143748 41 H 4.850897 7.107885 6.276032 9.815116 6.929831 42 H 7.579455 9.970222 9.581979 13.932387 10.590947 43 H 6.471762 8.679162 8.599749 13.561361 9.809288 44 H 3.046475 4.663588 4.600955 9.540921 5.745935 45 H 2.627859 3.925946 3.451821 7.858062 4.312716 46 H 2.745333 4.785566 4.143143 8.473819 5.016517 47 H 2.699555 4.527735 4.395858 9.378625 5.559740 48 H 3.427597 5.714347 5.376031 10.151426 6.476089 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015681 9.055817 9.006736 7.895911 6.684600 27 C 8.710170 9.624346 9.379920 8.153300 7.059975 28 C 10.087079 11.006001 10.743999 9.499083 8.426173 29 C 10.820708 11.836553 11.702806 10.517655 9.367344 30 C 10.277200 11.386844 11.413547 10.326474 9.094308 31 C 8.920623 10.049483 10.131255 9.093661 7.833718 32 H 8.931001 9.494563 9.221109 8.336521 7.697405 33 H 8.978468 10.029726 10.220501 9.389367 8.261622 34 H 5.155904 6.033411 5.851865 4.713766 3.531409 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717545 7.434476 6.438742 42 H 11.895462 12.902701 12.743289 11.538722 10.407946 43 H 10.986016 12.145944 12.257739 11.220817 9.958771 44 H 6.703894 7.875572 8.210790 7.454167 6.206334 45 H 5.301628 6.350087 6.570044 5.804420 4.638509 46 H 6.367080 7.341727 7.213420 6.059470 4.839758 47 H 6.751952 7.895617 8.041575 7.077741 5.777289 48 H 7.782846 8.869987 8.853408 7.735759 6.466134 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156857 5.156681 5.741464 6.295185 6.289727 33 H 3.372175 4.275052 4.701544 4.417244 3.537053 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235231 8.259375 9.530761 9.937012 9.109775 37 H 8.321545 9.153182 10.512207 11.130717 10.464726 38 H 10.034552 10.649942 12.032420 12.830721 12.332771 39 H 8.115923 8.191258 9.489106 10.602100 10.550869 40 H 5.859779 6.114915 7.462968 8.459447 8.282711 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433405 5.669408 6.125091 5.452344 46 H 3.359914 3.613784 4.719058 5.486408 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744125 0.000000 33 H 2.917106 4.151684 0.000000 34 H 4.416984 5.363591 5.229082 0.000000 35 H 2.800940 7.010845 4.403124 3.497062 0.000000 36 H 7.760232 9.330570 8.029710 5.263597 5.198597 37 H 9.090262 9.370268 9.046096 5.701005 6.825397 38 H 10.980996 10.308107 10.831921 7.062000 8.935436 39 H 9.390421 8.351471 9.764883 4.975076 8.040532 40 H 7.078876 7.175748 7.736568 2.709676 5.586505 41 H 3.358034 5.072404 4.972016 3.152422 4.414308 42 H 3.376654 6.981752 5.190685 6.903740 5.944638 43 H 2.129093 6.970813 3.771639 6.532972 4.526657 44 H 2.967608 5.151717 2.549488 3.531444 2.453363 45 H 4.131516 4.674178 3.711524 2.388710 3.253967 46 H 4.352683 7.436743 6.379497 2.562872 3.053879 47 H 4.501121 8.583169 6.690106 3.850255 2.510663 48 H 3.199862 7.605602 5.764104 3.660768 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269029 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300699 4.942762 4.289723 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181137 8.846388 10.143856 7.368280 5.441923 42 H 10.992162 12.208871 13.901606 11.584578 9.481002 43 H 9.604303 11.088620 13.058013 11.499165 9.193475 44 H 5.524533 6.708749 8.680319 7.995842 5.790271 45 H 4.823578 5.486691 7.197600 6.331317 4.286103 46 H 5.803037 6.808356 8.363371 6.283029 3.964178 47 H 5.430680 6.943129 8.821890 7.489624 5.120670 48 H 6.718791 8.075274 9.859774 7.988848 5.621871 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327085 47 H 4.724576 6.817898 6.074933 4.769783 4.903833 48 H 3.318897 5.105520 4.706291 4.427598 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458350989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059945310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3199 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3031 765. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000027 0.000003487 0.000001045 2 9 0.000002076 0.000002994 0.000001359 3 9 -0.000001164 -0.000000810 -0.000000477 4 8 -0.000000493 -0.000000739 -0.000000303 5 7 0.000002902 -0.000000761 0.000000646 6 7 0.000002936 -0.000002369 -0.000000108 7 7 0.000004719 -0.000001814 0.000000622 8 7 -0.000000956 0.000000631 -0.000000101 9 7 -0.000003038 -0.000005467 -0.000002374 10 6 0.000003977 -0.000002778 0.000000095 11 6 0.000004229 -0.000000611 0.000000577 12 6 0.000002060 0.000000484 0.000000593 13 6 0.000000216 0.000000614 0.000000303 14 6 -0.000000542 0.000002186 0.000000491 15 6 -0.000002402 0.000002356 0.000000147 16 6 -0.000000752 0.000001911 0.000000486 17 6 -0.000000464 0.000002220 0.000000523 18 6 -0.000000948 0.000000801 0.000000078 19 6 -0.000002366 -0.000004601 -0.000001626 20 6 -0.000001386 -0.000000548 -0.000000451 21 6 -0.000001045 -0.000000551 -0.000000430 22 6 -0.000001676 -0.000001728 -0.000000833 23 6 -0.000002225 -0.000003106 -0.000001474 24 6 -0.000002577 -0.000003059 -0.000001766 25 6 -0.000002116 -0.000001845 -0.000001081 26 6 0.000000429 0.000000859 0.000000316 27 6 -0.000000420 -0.000000135 -0.000000071 28 6 -0.000000267 0.000000111 -0.000000136 29 6 0.000000536 0.000001317 0.000000503 30 6 0.000001278 0.000002313 0.000001044 31 6 0.000001189 0.000002088 0.000000838 32 1 0.000004206 -0.000004164 -0.000000245 33 1 0.000004477 0.000000789 0.000001240 34 1 -0.000000828 -0.000000727 -0.000000440 35 1 0.000000058 0.000003136 0.000000936 36 1 -0.000000283 0.000002593 0.000000709 37 1 -0.000000354 0.000000365 0.000000015 38 1 -0.000001140 -0.000001883 -0.000000751 39 1 -0.000003109 -0.000004113 -0.000001928 40 1 -0.000002420 -0.000001817 -0.000001064 41 1 -0.000001118 -0.000001019 -0.000000545 42 1 0.000000570 0.000001458 0.000000539 43 1 0.000002024 0.000003229 0.000001419 44 1 0.000002572 0.000001506 0.000001046 45 1 0.000001883 -0.000000078 0.000000407 46 1 -0.000002969 0.000001313 -0.000000294 47 1 -0.000002928 0.000003415 0.000000325 48 1 -0.000002330 0.000002544 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000060 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= 3.00D-11 DEPred=-4.31D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.18684927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19883 0.80117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.369346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099831 6.702084 2 9 0 -1.709364 11.024751 3.033187 3 9 0 2.316039 9.186772 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080729 11.283611 4.984205 6 7 0 2.361064 11.070223 5.349721 7 7 0 2.169868 13.016206 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011331 12.033615 10 6 0 2.970086 12.136226 4.868181 11 6 0 0.988197 12.440465 4.307640 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891937 5.821393 17 6 0 -2.169795 7.374138 8.069784 18 6 0 -0.875851 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202993 6.285341 10.081249 22 6 0 0.691511 5.673564 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174769 5.253236 9.071251 25 6 0 1.270559 5.864720 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312076 9.638367 0.689189 29 6 0 0.412577 10.539325 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028820 12.286894 4.998387 33 1 0 0.053862 12.812395 3.921340 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084546 8.968643 4.122044 36 1 0 -2.727068 7.230018 8.978974 37 1 0 -1.115768 6.699127 10.485754 38 1 0 0.474522 5.601352 11.993165 39 1 0 3.099684 4.850720 8.684570 40 1 0 1.485483 5.937177 7.167393 41 1 0 1.940653 8.479201 2.377241 42 1 0 0.521422 10.872242 -0.870346 43 1 0 -1.345850 11.710577 0.596885 44 1 0 -0.908382 10.830183 5.203850 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401532 6.452382 3.719465 47 1 0 -2.168102 6.508999 3.625462 48 1 0 -1.191321 7.382895 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215838 4.781374 0.000000 5 N 5.380021 3.414396 5.618626 3.009328 0.000000 6 N 6.192355 4.683672 5.747291 3.118034 1.348478 7 N 7.487641 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429884 10 C 7.357282 5.147798 5.797551 4.234682 2.076074 11 C 6.301044 3.302320 5.621488 4.130547 1.343359 12 C 3.965790 2.907140 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789800 2.436822 3.823411 15 C 3.753640 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997954 5.947325 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172785 11.462224 12.324363 7.987083 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625911 10.863467 6.114804 7.253309 22 C 6.060854 9.842611 11.677600 6.992809 8.189346 23 C 6.749918 10.109854 11.270395 6.778949 8.243018 24 C 6.283564 9.211683 9.961836 5.607199 7.366566 25 C 4.971301 7.901899 9.003829 4.474272 6.315869 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525194 1.356578 4.054270 3.667802 3.344510 32 H 8.274148 6.195303 6.191482 4.912751 3.114164 33 H 6.218855 2.663354 5.854345 4.667054 2.126339 34 H 4.151507 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847562 37 H 4.412083 8.637369 11.384242 6.627997 7.490603 38 H 6.755334 10.698777 12.728232 8.018055 9.043289 39 H 7.106303 9.653172 9.809854 5.776399 7.690966 40 H 4.913045 7.292607 7.985893 3.601557 5.789170 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697500 2.321898 6.404438 3.345359 2.051926 45 H 3.620789 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209361 47 H 3.540342 4.577471 6.403787 3.900652 5.932791 48 H 4.648119 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722316 2.081982 12 C 2.438211 3.586494 3.289153 9.915021 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695412 6.888135 3.133932 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093892 2.300771 7.744609 7.703643 18 C 5.726567 7.611444 1.376269 6.844333 7.031907 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204462 8.280981 2.455568 5.378261 7.499945 21 C 7.201169 9.237249 3.728508 4.819447 8.454428 22 C 7.945703 10.063162 4.866930 3.500989 9.153911 23 C 7.816403 10.028657 5.071024 2.586543 8.995758 24 C 6.908099 9.155841 4.228953 3.502546 8.103942 25 C 6.045014 8.246341 2.849687 4.821681 7.312659 26 C 3.639743 4.166815 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537775 4.481424 28 C 4.987098 4.958796 6.515458 12.863242 5.143177 29 C 5.577314 5.074913 7.181752 13.920876 5.598561 30 C 5.306230 4.737843 6.659900 13.749196 5.426184 31 C 4.388557 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144407 6.871433 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335376 8.951997 3.340207 7.704441 8.568958 37 H 7.587732 9.486868 4.073724 5.620265 8.821189 38 H 8.809254 10.877781 5.824969 3.481229 9.984880 39 H 7.095703 9.354180 4.862768 3.484676 8.225583 40 H 5.515318 7.699807 2.492518 5.633741 6.776328 41 H 3.965574 4.901116 4.926608 10.764105 4.542944 42 H 6.489431 5.761338 8.250320 14.929340 6.365869 43 H 6.061412 5.212363 7.413744 14.637423 6.087072 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067052 2.926148 9.532371 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889250 6.796278 4.133894 11.228948 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643594 4.773663 3.904013 4.684170 18 C 6.702765 4.262983 4.240911 3.657029 4.327070 19 C 10.731207 8.840053 8.887352 8.883169 9.191977 20 C 7.543062 5.242805 5.253157 4.913392 5.438838 21 C 8.522854 6.303617 6.508270 6.130715 6.727515 22 C 9.478055 7.376859 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590090 7.509483 7.869119 24 C 8.703804 6.694708 6.549651 6.559681 6.806544 25 C 7.658341 5.494613 5.295490 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825530 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922961 5.584511 5.823653 4.937167 5.689679 37 H 8.692452 6.476419 6.810664 6.305110 7.012924 38 H 10.300710 8.246718 8.533927 8.253623 8.808248 39 H 9.012221 7.143665 6.881388 7.027708 7.141114 40 H 7.121674 4.993655 4.564460 4.567913 4.731895 41 H 4.508351 3.890295 2.720842 3.782160 3.658522 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432960 7.716137 32 H 7.052056 8.484779 7.715503 10.082920 8.017580 33 H 5.477829 7.192279 7.023136 11.447377 8.015573 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679160 8.599749 13.561365 9.809290 44 H 3.046475 4.663581 4.600958 9.540937 5.745943 45 H 2.627856 3.925933 3.451820 7.858079 4.312723 46 H 2.745332 4.785568 4.143138 8.473800 5.016506 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151411 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055813 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005993 10.743996 9.499084 8.426175 29 C 10.820701 11.836548 11.702805 10.517658 9.367348 30 C 10.277195 11.386841 11.413549 10.326480 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833726 32 H 8.930977 9.494545 9.221115 8.336550 7.697431 33 H 8.978468 10.029730 10.220518 9.389394 8.261647 34 H 5.155896 6.033404 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094468 8.717540 7.434476 6.438743 42 H 11.895455 12.902695 12.743286 11.538724 10.407948 43 H 10.986012 12.145943 12.257742 11.220825 9.958778 44 H 6.703893 7.875576 8.210804 7.454190 6.206357 45 H 5.301621 6.350087 6.570058 5.804448 4.638536 46 H 6.367073 7.341716 7.213402 6.059447 4.839736 47 H 6.751952 7.895612 8.041561 7.077718 5.777268 48 H 7.782841 8.869980 8.853394 7.735741 6.466118 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741479 6.295201 6.289742 33 H 3.372163 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321534 9.153170 10.512195 11.130707 10.464717 38 H 10.034544 10.649931 12.032409 12.830713 12.332765 39 H 8.115934 8.191264 9.489111 10.602107 10.550879 40 H 5.859792 6.114925 7.462976 8.459456 8.282722 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330546 8.029705 5.263591 5.198598 37 H 9.090253 9.370225 9.046083 5.700992 6.825397 38 H 10.980991 10.308076 10.831919 7.061990 8.935437 39 H 9.390434 8.351522 9.764920 4.975088 8.040533 40 H 7.078889 7.175796 7.736603 2.709696 5.586506 41 H 3.358034 5.072413 4.972001 3.152421 4.414308 42 H 3.376654 6.981770 5.190671 6.903739 5.944637 43 H 2.129093 6.970828 3.771631 6.532972 4.526657 44 H 2.967607 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501120 8.583172 6.690103 3.850251 2.510662 48 H 3.199863 7.605608 5.764097 3.660764 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846375 10.143843 7.368285 5.441932 42 H 10.992160 12.208861 13.901597 11.584583 9.481009 43 H 9.604301 11.088612 13.058009 11.499177 9.193486 44 H 5.524524 6.708736 8.680317 7.995873 5.790302 45 H 4.823562 5.486669 7.197592 6.331355 4.286144 46 H 5.803040 6.808354 8.363363 6.283001 3.964149 47 H 5.430691 6.943138 8.821890 7.489595 5.120639 48 H 6.718797 8.075275 9.859769 7.988826 5.621849 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458487671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060081970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000005 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2409 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000098 0.000003433 0.000001003 2 9 0.000002056 0.000003018 0.000001368 3 9 -0.000001138 -0.000000822 -0.000000492 4 8 -0.000000564 -0.000000715 -0.000000340 5 7 0.000003109 -0.000000757 0.000000506 6 7 0.000002896 -0.000002304 -0.000000049 7 7 0.000004802 -0.000001777 0.000000572 8 7 -0.000001019 0.000000661 -0.000000019 9 7 -0.000002993 -0.000005480 -0.000002312 10 6 0.000003958 -0.000002932 0.000000074 11 6 0.000004131 -0.000000456 0.000000796 12 6 0.000002019 0.000000407 0.000000578 13 6 0.000000288 0.000000588 0.000000263 14 6 -0.000000609 0.000002129 0.000000488 15 6 -0.000002349 0.000002374 0.000000165 16 6 -0.000000579 0.000001908 0.000000485 17 6 -0.000000458 0.000002210 0.000000545 18 6 -0.000000910 0.000000797 -0.000000044 19 6 -0.000002629 -0.000004435 -0.000001901 20 6 -0.000001364 -0.000000556 -0.000000463 21 6 -0.000001035 -0.000000593 -0.000000418 22 6 -0.000001420 -0.000001871 -0.000000886 23 6 -0.000002185 -0.000003128 -0.000001432 24 6 -0.000002557 -0.000003089 -0.000001471 25 6 -0.000002135 -0.000001812 -0.000001041 26 6 0.000000406 0.000000853 0.000000350 27 6 -0.000000394 -0.000000116 -0.000000159 28 6 -0.000000332 0.000000121 -0.000000024 29 6 0.000000526 0.000001315 0.000000507 30 6 0.000001336 0.000002304 0.000000953 31 6 0.000001200 0.000002091 0.000000884 32 1 0.000004199 -0.000004154 -0.000000269 33 1 0.000004421 0.000000746 0.000001223 34 1 -0.000000821 -0.000000740 -0.000000405 35 1 0.000000054 0.000003167 0.000000936 36 1 -0.000000298 0.000002615 0.000000706 37 1 -0.000000396 0.000000347 0.000000010 38 1 -0.000001159 -0.000001894 -0.000000809 39 1 -0.000003154 -0.000004056 -0.000001922 40 1 -0.000002417 -0.000001784 -0.000001072 41 1 -0.000001113 -0.000001038 -0.000000562 42 1 0.000000557 0.000001461 0.000000559 43 1 0.000002033 0.000003233 0.000001423 44 1 0.000002551 0.000001518 0.000001032 45 1 0.000001881 -0.000000055 0.000000426 46 1 -0.000002988 0.000001312 -0.000000294 47 1 -0.000002960 0.000003388 0.000000322 48 1 -0.000002353 0.000002570 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000010 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= -1.82D-12 DEPred=-2.37D-11 R= 7.68D-02 Trust test= 7.68D-02 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.64274956D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 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0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.212564D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099824 6.702082 2 9 0 -1.709362 11.024753 3.033190 3 9 0 2.316036 9.186772 -0.080008 4 8 0 1.179731 8.318061 4.482414 5 7 0 1.080732 11.283608 4.984205 6 7 0 2.361068 11.070217 5.349716 7 7 0 2.169871 13.016204 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571159 4.011341 12.033620 10 6 0 2.970090 12.136220 4.868176 11 6 0 0.988200 12.440464 4.307644 12 6 0 0.046277 10.312479 5.238152 13 6 0 0.063993 9.133619 4.235430 14 6 0 -1.255443 8.315259 4.392887 15 6 0 -1.255338 7.085049 3.484846 16 6 0 -1.424483 7.891936 5.821393 17 6 0 -2.169798 7.374132 8.069781 18 6 0 -0.875852 7.028292 7.794870 19 6 0 2.817531 4.523258 11.316927 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202998 6.285335 10.081248 22 6 0 0.691507 5.673560 10.937462 23 6 0 1.888502 5.153244 10.435206 24 6 0 2.174773 5.253247 9.071255 25 6 0 1.270563 5.864728 8.223000 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180637 1.990395 28 6 0 1.312074 9.638367 0.689188 29 6 0 0.412576 10.539328 0.150878 30 6 0 -0.617434 11.000305 0.958854 31 6 0 -0.707419 10.540684 2.257244 32 1 0 4.028825 12.286886 4.998379 33 1 0 0.053864 12.812397 3.921348 34 1 0 1.008403 7.866703 5.325717 35 1 0 -2.084546 8.968646 4.122045 36 1 0 -2.727071 7.230011 8.978971 37 1 0 -1.115776 6.699114 10.485751 38 1 0 0.474515 5.601343 11.993164 39 1 0 3.099692 4.850737 8.684575 40 1 0 1.485490 5.937190 7.167397 41 1 0 1.940650 8.479198 2.377238 42 1 0 0.521421 10.872246 -0.870345 43 1 0 -1.345848 11.710582 0.596888 44 1 0 -0.908379 10.830182 5.203852 45 1 0 0.195550 9.918129 6.240521 46 1 0 -0.401537 6.452382 3.719461 47 1 0 -2.168107 6.509002 3.625461 48 1 0 -1.191327 7.382897 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380027 3.414395 5.618625 3.009329 0.000000 6 N 6.192362 4.683670 5.747286 3.118033 1.348478 7 N 7.487647 4.518325 5.757472 4.808687 2.185639 8 N 2.551289 5.224847 7.397067 2.801741 4.519859 9 N 9.329232 12.572971 13.232551 9.015957 10.429877 10 C 7.357289 5.147796 5.797548 4.234682 2.076074 11 C 6.301049 3.302319 5.621490 4.130549 1.343359 12 C 3.965795 2.907139 5.890827 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823411 15 C 3.753637 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997955 5.947330 18 C 2.538716 6.272165 8.767034 4.106251 5.462214 19 C 8.172785 11.462221 12.324365 7.987083 9.424551 20 C 3.975968 7.545812 9.497684 4.781327 6.237373 21 C 4.689597 8.625911 10.863470 6.114806 7.253312 22 C 6.060854 9.842610 11.677603 6.992811 8.189347 23 C 6.749918 10.109851 11.270397 6.778950 8.243013 24 C 6.283564 9.211679 9.961837 5.607197 7.366557 25 C 4.971302 7.901895 9.003829 4.474269 6.315860 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935730 30 C 6.827430 2.344307 3.601858 4.779091 4.378068 31 C 5.525195 1.356578 4.054270 3.667802 3.344508 32 H 8.274155 6.195300 6.191476 4.912751 3.114164 33 H 6.218859 2.663355 5.854351 4.667057 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126579 10.551159 6.055245 6.847567 37 H 4.412083 8.637371 11.384245 6.628002 7.490610 38 H 6.755333 10.698777 12.728236 8.018058 9.043293 39 H 7.106303 9.653167 9.809854 5.776395 7.690953 40 H 4.913046 7.292602 7.985891 3.601551 5.789157 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895574 43 H 7.261584 2.556965 4.498578 5.743262 5.031814 44 H 3.697505 2.321898 6.404438 3.345359 2.051926 45 H 3.620795 3.891052 6.706746 2.572892 2.055824 46 H 4.226020 4.804993 5.412768 2.561887 5.209361 47 H 3.540337 4.577471 6.403787 3.900652 5.932791 48 H 4.648116 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796256 12.006407 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849817 0.000000 11 C 2.201876 1.317602 5.759327 11.722308 2.081982 12 C 2.438211 3.586494 3.289151 9.915015 3.465775 13 C 3.204465 4.416959 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695411 6.888136 3.133934 10.287093 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448918 8.093896 2.300771 7.744609 7.703648 18 C 5.726569 7.611445 1.376269 6.844333 7.031908 19 C 8.870098 11.088795 6.465764 1.159165 9.978319 20 C 6.204463 8.280979 2.455568 5.378261 7.499945 21 C 7.201175 9.237252 3.728508 4.819447 8.454434 22 C 7.945707 10.063164 4.866930 3.500989 9.153914 23 C 7.816400 10.028652 5.071024 2.586543 8.995755 24 C 6.908090 9.155831 4.228953 3.502546 8.103932 25 C 6.045005 8.246332 2.849687 4.821681 7.312650 26 C 3.639740 4.166816 4.413382 11.320059 4.272191 27 C 4.019911 4.535688 5.173060 11.537776 4.481421 28 C 4.987094 4.958796 6.515458 12.863243 5.143173 29 C 5.577309 5.074912 7.181752 13.920877 5.598557 30 C 5.306226 4.737842 6.659900 13.749195 5.426180 31 C 4.388553 4.271635 5.337404 12.510638 4.784012 32 H 2.094071 2.144406 6.871432 10.871463 1.077299 33 H 3.224688 2.146233 6.090819 12.475532 3.139757 34 H 3.477468 5.394076 1.976846 8.150307 4.720840 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335383 8.952002 3.340207 7.704441 8.568965 37 H 7.587743 9.486877 4.073725 5.620265 8.821200 38 H 8.809261 10.877785 5.824969 3.481228 9.984887 39 H 7.095687 9.354165 4.862768 3.484676 8.225567 40 H 5.515303 7.699794 2.492518 5.633741 6.776313 41 H 3.965571 4.901118 4.926609 10.764107 4.542942 42 H 6.489426 5.761337 8.250321 14.929341 6.365865 43 H 6.061408 5.212361 7.413743 14.637422 6.087067 44 H 3.281490 3.902381 3.765414 10.639952 4.106206 45 H 2.609657 4.194217 2.692450 8.935596 3.808061 46 H 5.622643 7.067053 2.926152 9.532378 6.707714 47 H 6.655161 7.842921 3.442555 10.482109 7.720816 48 H 5.889249 6.796279 4.133896 11.228953 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056511 4.643597 4.773664 3.904012 4.684169 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731200 8.840048 8.887351 8.883170 9.191982 20 C 7.543060 5.242803 5.253156 4.913393 5.438841 21 C 8.522856 6.303618 6.508271 6.130716 6.727516 22 C 9.478055 7.376858 7.568555 7.321247 7.830964 23 C 9.563532 7.551217 7.590089 7.509484 7.869123 24 C 8.703795 6.694700 6.549648 6.559682 6.806550 25 C 7.658332 5.494605 5.295487 5.201497 5.506311 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633793 2.525196 3.555856 3.570380 28 C 4.588014 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692174 4.707535 5.891270 34 H 4.685742 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922964 5.584514 5.823655 4.937167 5.689677 37 H 8.692458 6.476425 6.810668 6.305111 7.012924 38 H 10.300712 8.246719 8.533929 8.253623 8.808249 39 H 9.012207 7.143655 6.881384 7.027709 7.141121 40 H 7.121661 4.993644 4.564455 4.567913 4.731902 41 H 4.508354 3.890295 2.720842 3.782160 3.658523 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746482 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484785 7.715506 10.082916 8.017581 33 H 5.477829 7.192280 7.023134 11.447369 8.015570 34 H 2.482995 4.227703 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679161 8.599749 13.561364 9.809289 44 H 3.046475 4.663583 4.600957 9.540931 5.745940 45 H 2.627857 3.925937 3.451820 7.858073 4.312720 46 H 2.745332 4.785567 4.143139 8.473807 5.016510 47 H 2.699556 4.527741 4.395857 9.378615 5.559735 48 H 3.427598 5.714350 5.376029 10.151417 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006736 7.895916 6.684605 27 C 8.710165 9.624341 9.379917 8.153301 7.059977 28 C 10.087074 11.005995 10.743997 9.499083 8.426174 29 C 10.820703 11.836549 11.702805 10.517657 9.367346 30 C 10.277196 11.386842 11.413548 10.326478 9.094312 31 C 8.920620 10.049482 10.131257 9.093666 7.833724 32 H 8.930985 9.494550 9.221112 8.336540 7.697422 33 H 8.978467 10.029728 10.220512 9.389385 8.261638 34 H 5.155898 6.033406 5.851864 4.713770 3.531414 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717541 7.434476 6.438743 42 H 11.895457 12.902696 12.743287 11.538723 10.407948 43 H 10.986013 12.145943 12.257741 11.220822 9.958775 44 H 6.703893 7.875574 8.210799 7.454182 6.206349 45 H 5.301623 6.350086 6.570053 5.804438 4.638527 46 H 6.367075 7.341720 7.213408 6.059455 4.839744 47 H 6.751952 7.895614 8.041566 7.077726 5.777275 48 H 7.782843 8.869983 8.853399 7.735748 6.466124 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156863 5.156688 5.741474 6.295195 6.289736 33 H 3.372168 4.275042 4.701534 4.417234 3.537045 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321537 9.153173 10.512199 11.130710 10.464720 38 H 10.034547 10.649935 12.032413 12.830716 12.332767 39 H 8.115931 8.191262 9.489109 10.602105 10.550876 40 H 5.859788 6.114922 7.462974 8.459453 8.282719 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613785 4.719059 5.486409 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744132 0.000000 33 H 2.917100 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760230 9.330554 8.029706 5.263593 5.198598 37 H 9.090255 9.370238 9.046086 5.700996 6.825397 38 H 10.980992 10.308085 10.831918 7.061993 8.935436 39 H 9.390430 8.351505 9.764908 4.975084 8.040532 40 H 7.078885 7.175780 7.736592 2.709689 5.586506 41 H 3.358034 5.072410 4.972006 3.152421 4.414308 42 H 3.376654 6.981763 5.190676 6.903739 5.944638 43 H 2.129093 6.970822 3.771634 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352684 7.436745 6.379493 2.562868 3.053879 47 H 4.501121 8.583171 6.690104 3.850252 2.510663 48 H 3.199863 7.605606 5.764100 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269033 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846379 10.143847 7.368283 5.441929 42 H 10.992161 12.208864 13.901600 11.584582 9.481007 43 H 9.604302 11.088614 13.058010 11.499173 9.193482 44 H 5.524527 6.708740 8.680317 7.995862 5.790292 45 H 4.823567 5.486676 7.197594 6.331342 4.286131 46 H 5.803039 6.808355 8.363366 6.283010 3.964158 47 H 5.430687 6.943135 8.821890 7.489605 5.120650 48 H 6.718795 8.075275 9.859771 7.988834 5.621857 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074932 4.769783 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458473509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060067816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3076. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3076. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3388 1022. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000210 0.000003493 0.000001020 2 9 0.000002015 0.000003026 0.000001399 3 9 -0.000001186 -0.000000801 -0.000000448 4 8 -0.000000536 -0.000000715 -0.000000333 5 7 0.000003114 -0.000000850 0.000000594 6 7 0.000002919 -0.000002254 -0.000000060 7 7 0.000004835 -0.000001781 0.000000565 8 7 -0.000001108 0.000000618 0.000000109 9 7 -0.000002991 -0.000005496 -0.000002318 10 6 0.000003914 -0.000002949 0.000000107 11 6 0.000004132 -0.000000437 0.000000698 12 6 0.000002026 0.000000436 0.000000581 13 6 0.000000276 0.000000560 0.000000332 14 6 -0.000000593 0.000002144 0.000000422 15 6 -0.000002352 0.000002357 0.000000164 16 6 -0.000000451 0.000001846 0.000000550 17 6 -0.000000391 0.000002187 0.000000594 18 6 -0.000000817 0.000000838 -0.000000239 19 6 -0.000002608 -0.000004440 -0.000001866 20 6 -0.000001397 -0.000000550 -0.000000465 21 6 -0.000001026 -0.000000567 -0.000000453 22 6 -0.000001467 -0.000001837 -0.000000855 23 6 -0.000002170 -0.000003138 -0.000001436 24 6 -0.000002582 -0.000003083 -0.000001551 25 6 -0.000002164 -0.000001818 -0.000001039 26 6 0.000000427 0.000000817 0.000000402 27 6 -0.000000329 -0.000000136 -0.000000219 28 6 -0.000000336 0.000000153 -0.000000097 29 6 0.000000549 0.000001278 0.000000554 30 6 0.000001375 0.000002296 0.000000893 31 6 0.000001156 0.000002150 0.000000816 32 1 0.000004195 -0.000004151 -0.000000262 33 1 0.000004406 0.000000763 0.000001208 34 1 -0.000000829 -0.000000744 -0.000000415 35 1 0.000000027 0.000003183 0.000000928 36 1 -0.000000308 0.000002614 0.000000709 37 1 -0.000000380 0.000000358 0.000000022 38 1 -0.000001151 -0.000001884 -0.000000795 39 1 -0.000003152 -0.000004078 -0.000001921 40 1 -0.000002421 -0.000001803 -0.000001045 41 1 -0.000001119 -0.000001034 -0.000000538 42 1 0.000000553 0.000001455 0.000000577 43 1 0.000002025 0.000003227 0.000001433 44 1 0.000002537 0.000001525 0.000001031 45 1 0.000001880 -0.000000062 0.000000414 46 1 -0.000002983 0.000001317 -0.000000290 47 1 -0.000002959 0.000003396 0.000000326 48 1 -0.000002346 0.000002572 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001876 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 0.000000040 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 Trust test= 0.00D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.90880677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D5 1.22531 -0.00000 0.00000 0.00002 0.00002 1.22532 D6 -0.87094 0.00000 0.00000 0.00002 0.00002 -0.87092 D7 -2.95284 -0.00000 0.00000 0.00002 0.00002 -2.95282 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 0.00000 0.00000 0.00000 -3.13820 D12 -3.07246 -0.00000 0.00000 -0.00000 -0.00000 -3.07246 D13 0.08080 -0.00000 0.00000 0.00000 0.00000 0.08081 D14 -1.36251 -0.00000 0.00000 -0.00002 -0.00002 -1.36253 D15 2.78244 -0.00000 0.00000 -0.00002 -0.00002 2.78242 D16 0.73454 -0.00000 0.00000 -0.00002 -0.00002 0.73452 D17 1.69334 -0.00000 0.00000 -0.00003 -0.00003 1.69331 D18 -0.44490 -0.00000 0.00000 -0.00003 -0.00003 -0.44492 D19 -2.49280 -0.00000 0.00000 -0.00003 -0.00003 -2.49282 D20 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D21 3.13074 -0.00000 0.00000 -0.00000 -0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 0.00000 0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D25 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D26 -0.00589 -0.00000 0.00000 0.00000 0.00000 -0.00589 D27 -3.13922 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.13965 -0.00000 0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.117531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099875 6.702102 2 9 0 -1.709382 11.024731 3.033162 3 9 0 2.316067 9.186777 -0.079986 4 8 0 1.179739 8.318093 4.482435 5 7 0 1.080702 11.283634 4.984209 6 7 0 2.361029 11.070267 5.349764 7 7 0 2.169844 13.016223 4.216796 8 7 0 -0.477956 7.325372 6.511304 9 7 0 3.571145 4.011266 12.033584 10 6 0 2.970053 12.136265 4.868218 11 6 0 0.988177 12.440472 4.307614 12 6 0 0.046250 10.312500 5.238147 13 6 0 0.063991 9.133633 4.235434 14 6 0 -1.255436 8.315256 4.392888 15 6 0 -1.255306 7.085037 3.484858 16 6 0 -1.424478 7.891943 5.821397 17 6 0 -2.169776 7.374179 8.069800 18 6 0 -0.875842 7.028307 7.794876 19 6 0 2.817521 4.523200 11.316899 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202958 6.285389 10.081256 22 6 0 0.691543 5.673595 10.937463 23 6 0 1.888497 5.153206 10.435187 24 6 0 2.174734 5.253155 9.071224 25 6 0 1.270529 5.864655 8.222978 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219094 9.180646 1.990409 28 6 0 1.312093 9.638365 0.689197 29 6 0 0.412586 10.539308 0.150873 30 6 0 -0.617437 11.000279 0.958835 31 6 0 -0.707426 10.540668 2.257229 32 1 0 4.028782 12.286947 4.998451 33 1 0 0.053849 12.812385 3.921281 34 1 0 1.008405 7.866727 5.325733 35 1 0 -2.084545 8.968629 4.122034 36 1 0 -2.727043 7.230073 8.978997 37 1 0 -1.115703 6.699227 10.485774 38 1 0 0.474578 5.601421 11.993174 39 1 0 3.099622 4.850589 8.684530 40 1 0 1.485428 5.937076 7.167366 41 1 0 1.940672 8.479222 2.377265 42 1 0 0.521435 10.872218 -0.870353 43 1 0 -1.345858 11.710542 0.596857 44 1 0 -0.908410 10.830194 5.203831 45 1 0 0.195513 9.918157 6.240521 46 1 0 -0.401499 6.452384 3.719489 47 1 0 -2.168069 6.508980 3.625469 48 1 0 -1.191287 7.382877 2.439844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841144 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650784 4.215839 4.781374 0.000000 5 N 5.379979 3.414408 5.618630 3.009321 0.000000 6 N 6.192304 4.683691 5.747325 3.118038 1.348478 7 N 7.487602 4.518344 5.757463 4.808669 2.185640 8 N 2.551289 5.224858 7.397060 2.801742 4.519875 9 N 9.329231 12.572997 13.232525 9.015954 10.429925 10 C 7.357234 5.147820 5.797578 4.234677 2.076074 11 C 6.301011 3.302329 5.621464 4.130528 1.343360 12 C 3.965752 2.907142 5.890829 2.415276 1.441415 13 C 3.993285 2.857720 4.868010 1.403926 2.493365 14 C 2.843919 3.065319 5.789800 2.436823 3.823411 15 C 3.753666 3.991416 5.466271 2.906034 5.033209 16 C 1.732056 4.203544 7.105955 2.959116 4.298880 17 C 1.712432 6.237484 9.477727 4.997941 5.947295 18 C 2.538716 6.272169 8.767025 4.106242 5.462208 19 C 8.172784 11.462245 12.324342 7.987080 9.424594 20 C 3.975968 7.545824 9.497670 4.781321 6.237385 21 C 4.689599 8.625909 10.863443 6.114780 7.253284 22 C 6.060855 9.842615 11.677573 6.992789 8.189335 23 C 6.749917 10.109872 11.270376 6.778946 8.243048 24 C 6.283561 9.211713 9.961828 5.607214 7.366633 25 C 4.971298 7.901927 9.003825 4.474290 6.315932 26 C 5.201627 2.364701 3.614795 2.347822 2.873785 27 C 6.351862 3.614410 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605168 29 C 7.736381 3.611922 2.346460 4.927956 4.935741 30 C 6.827422 2.344307 3.601858 4.779091 4.378081 31 C 5.525183 1.356578 4.054270 3.667802 3.344520 32 H 8.274096 6.195327 6.191525 4.912750 3.114164 33 H 6.218833 2.663353 5.854298 4.667031 2.126340 34 H 4.151494 4.755548 5.716144 0.971719 3.434694 35 H 2.842296 2.356681 6.088510 3.347931 4.015144 36 H 2.443601 7.126570 10.551152 6.055229 6.847525 37 H 4.412086 8.637352 11.384210 6.627960 7.490540 38 H 6.755336 10.698774 12.728199 8.018027 9.043258 39 H 7.106300 9.653212 9.809854 5.776430 7.691065 40 H 4.913039 7.292646 7.985902 3.601603 5.789271 41 H 6.503326 4.498079 2.584500 2.244264 3.924338 42 H 8.760330 4.498581 2.585748 5.967349 5.895586 43 H 7.261575 2.556965 4.498578 5.743263 5.031829 44 H 3.697465 2.321897 6.404436 3.345359 2.051927 45 H 3.620737 3.891052 6.706749 2.572892 2.055823 46 H 4.226044 4.804994 5.412770 2.561889 5.209358 47 H 3.540383 4.577469 6.403785 3.900654 5.932790 48 H 4.648144 3.726064 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840790 6.682918 0.000000 9 N 9.796291 12.006460 7.607502 0.000000 10 C 1.318768 1.356101 6.142735 10.849857 0.000000 11 C 2.201876 1.317602 5.759344 11.722365 2.081982 12 C 2.438211 3.586493 3.289172 9.915059 3.465775 13 C 3.204476 4.416953 2.956873 9.967442 4.226277 14 C 4.645914 5.819162 2.464149 10.010017 5.716713 15 C 5.695419 6.888131 3.133913 10.287051 6.729208 16 C 4.965303 6.461590 1.301107 8.866068 6.183423 17 C 6.448865 8.093862 2.300771 7.744608 7.703599 18 C 5.726547 7.611439 1.376269 6.844332 7.031890 19 C 8.870128 11.088841 6.465762 1.159165 9.978352 20 C 6.204457 8.280989 2.455567 5.378260 7.499942 21 C 7.201118 9.237219 3.728504 4.819447 8.454379 22 C 7.945668 10.063147 4.866927 3.500990 9.153876 23 C 7.816420 10.028688 5.071021 2.586543 8.995778 24 C 6.908167 9.155912 4.228952 3.502545 8.104012 25 C 6.045076 8.246405 2.849688 4.821680 7.312722 26 C 3.639766 4.166813 4.413384 11.320062 4.272210 27 C 4.019944 4.535678 5.173057 11.537764 4.481442 28 C 4.987132 4.958792 6.515454 12.863229 5.143204 29 C 5.577348 5.074919 7.181751 13.920871 5.598594 30 C 5.306261 4.737856 6.659903 13.749202 5.426216 31 C 4.388583 4.271646 5.337410 12.510651 4.784041 32 H 2.094071 2.144407 6.871436 10.871495 1.077299 33 H 3.224689 2.146233 6.090841 12.475597 3.139757 34 H 3.477476 5.394071 1.976844 8.150306 4.720841 35 H 5.068267 5.872975 3.315122 10.915809 6.011628 36 H 7.335318 8.951960 3.340207 7.704440 8.568904 37 H 7.587638 9.486798 4.073719 5.620267 8.821095 38 H 8.809192 10.877742 5.824965 3.481230 9.984817 39 H 7.095814 9.354289 4.862769 3.484675 8.225698 40 H 5.515433 7.699910 2.492521 5.633741 6.776440 41 H 3.965597 4.901099 4.926602 10.764087 4.542954 42 H 6.489467 5.761345 8.250319 14.929333 6.365904 43 H 6.061443 5.212382 7.413748 14.637435 6.087106 44 H 3.281487 3.902385 3.765442 10.640005 4.106206 45 H 2.609649 4.194218 2.692474 8.935650 3.808056 46 H 5.622651 7.067044 2.926122 9.532321 6.707716 47 H 6.655167 7.842918 3.442531 10.482058 7.720820 48 H 5.889264 6.796275 4.133877 11.228908 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434314 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864369 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056489 4.643572 4.773652 3.904013 4.684181 18 C 6.702767 4.262984 4.240908 3.657027 4.327062 19 C 10.731252 8.840088 8.887360 8.883163 9.191942 20 C 7.543079 5.242821 5.253158 4.913389 5.438820 21 C 8.522839 6.303605 6.508255 6.130710 6.727507 22 C 9.478054 7.376859 7.568545 7.321240 7.830946 23 C 9.563575 7.551252 7.590096 7.509477 7.869087 24 C 8.703874 6.694767 6.549673 6.559677 6.806501 25 C 7.658405 5.494670 5.295513 5.201493 5.506265 26 C 3.282489 2.527400 1.516877 2.515965 3.004962 27 C 4.006149 3.633794 2.525196 3.555856 3.570380 28 C 4.587991 4.769671 3.793193 4.696824 4.574575 29 C 4.606976 5.105488 4.333715 5.071825 5.082254 30 C 3.983274 4.384749 3.832077 4.405577 4.702848 31 C 3.269312 3.083174 2.547181 3.132701 3.707915 32 H 3.121875 4.451568 5.123003 6.638072 7.567854 33 H 1.077285 2.825530 3.692156 4.707527 5.891253 34 H 4.685736 2.629680 1.919823 2.489247 3.020636 35 H 4.640017 2.755356 2.157845 1.089807 2.154426 36 H 7.922937 5.584484 5.823640 4.937169 5.689693 37 H 8.692402 6.476377 6.810635 6.305103 7.012928 38 H 10.300690 8.246703 8.533910 8.253616 8.808238 39 H 9.012320 7.143746 6.881422 7.027705 7.141060 40 H 7.121769 4.993742 4.564503 4.567910 4.731839 41 H 4.508325 3.890294 2.720842 3.782160 3.658523 42 H 5.430342 6.152467 5.413039 6.115311 6.038825 43 H 4.444124 5.043219 4.676257 5.093721 5.453810 44 H 2.644474 1.086535 2.182126 2.665140 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175297 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687291 3.498992 2.164361 1.088462 48 H 5.815316 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716445 6.598854 5.685169 0.000000 20 C 3.586339 2.530925 1.466149 4.219097 0.000000 21 C 4.713759 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192231 5.725316 10.266964 6.739078 27 C 4.829669 7.190742 6.535531 10.546573 7.370378 28 C 6.072749 8.468958 7.879729 11.890302 8.746473 29 C 6.522131 8.910446 8.509874 12.909586 9.522331 30 C 5.827312 8.131677 7.910422 12.690192 9.049162 31 C 4.498133 6.778724 6.559769 11.432970 7.716141 32 H 7.052045 8.484727 7.715479 10.082941 8.017569 33 H 5.477832 7.192274 7.023149 11.447429 8.015600 34 H 2.482989 4.227688 3.217142 7.095502 3.813913 35 H 2.117256 4.258449 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851549 5.052538 4.635229 2.666326 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029910 2.675846 4.581718 2.143747 41 H 4.850894 7.107873 6.276019 9.815092 6.929814 42 H 7.579454 9.970217 9.581973 13.932377 10.590940 43 H 6.471761 8.679156 8.599751 13.561376 9.809294 44 H 3.046478 4.663567 4.600969 9.540982 5.745969 45 H 2.627847 3.925898 3.451819 7.858123 4.312742 46 H 2.745330 4.785574 4.143123 8.473753 5.016478 47 H 2.699558 4.527764 4.395850 9.378567 5.559712 48 H 3.427598 5.714361 5.376020 10.151374 6.476063 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006738 7.895933 6.684623 27 C 8.710141 9.624318 9.379907 8.153306 7.059984 28 C 10.087051 11.005973 10.743985 9.499084 8.426178 29 C 10.820686 11.836533 11.702800 10.517664 9.367355 30 C 10.277185 11.386834 11.413553 10.326495 9.094329 31 C 8.920611 10.049477 10.131266 9.093689 7.833746 32 H 8.930914 9.494496 9.221126 8.336618 7.697491 33 H 8.978470 10.029745 10.220564 9.389464 8.261711 34 H 5.155874 6.033386 5.851861 4.713788 3.531435 35 H 6.800917 8.063125 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292137 9.094441 8.717523 7.434473 6.438743 42 H 11.895440 12.902679 12.743280 11.538727 10.407954 43 H 10.986006 12.145940 12.257750 11.220843 9.958795 44 H 6.703894 7.875588 8.210844 7.454252 6.206416 45 H 5.301606 6.350088 6.570097 5.804520 4.638607 46 H 6.367055 7.341690 7.213359 6.059390 4.839682 47 H 6.751951 7.895600 8.041524 7.077661 5.777214 48 H 7.782831 8.869962 8.853362 7.735698 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156889 5.156721 5.741520 6.295247 6.289783 33 H 3.372132 4.274996 4.701483 4.417188 3.537010 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235219 8.259364 9.530753 9.937005 9.109768 37 H 8.321507 9.153139 10.512166 11.130682 10.464696 38 H 10.034526 10.649905 12.032383 12.830692 12.332752 39 H 8.115961 8.191278 9.489120 10.602122 10.550904 40 H 5.859823 6.114946 7.462992 8.459475 8.282748 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444215 4.433407 5.669412 6.125094 5.452346 46 H 3.359916 3.613787 4.719061 5.486411 5.324583 47 H 3.996868 4.613469 5.525059 5.914063 5.448592 48 H 2.664276 3.040379 3.797223 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744167 0.000000 33 H 2.917072 4.151683 0.000000 34 H 4.416985 5.363594 5.229072 0.000000 35 H 2.800940 7.010857 4.403124 3.497058 0.000000 36 H 7.760222 9.330481 8.029698 5.263576 5.198602 37 H 9.090231 9.370115 9.046055 5.700957 6.825395 38 H 10.980980 10.307995 10.831919 7.061965 8.935437 39 H 9.390464 8.351643 9.765013 4.975118 8.040535 40 H 7.078921 7.175911 7.736689 2.709745 5.586508 41 H 3.358034 5.072434 4.971960 3.152417 4.414308 42 H 3.376654 6.981819 5.190630 6.903737 5.944637 43 H 2.129092 6.970871 3.771609 6.532973 4.526657 44 H 2.967606 5.151716 2.549502 3.531455 2.453366 45 H 4.131517 4.674169 3.711536 2.388723 3.253960 46 H 4.352685 7.436751 6.379473 2.562853 3.053879 47 H 4.501118 8.583178 6.690092 3.850241 2.510662 48 H 3.199862 7.605623 5.764077 3.660752 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467359 0.000000 41 H 8.181124 8.846339 10.143809 7.368292 5.441950 42 H 10.992157 12.208836 13.901576 11.584595 9.481025 43 H 9.604297 11.088594 13.058000 11.499204 9.193513 44 H 5.524506 6.708709 8.680316 7.995953 5.790383 45 H 4.823523 5.486617 7.197576 6.331452 4.286249 46 H 5.803049 6.808350 8.363343 6.282932 3.964075 47 H 5.430716 6.943158 8.821889 7.489521 5.120561 48 H 6.718811 8.075276 9.859757 7.988772 5.621798 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438430 6.187962 4.650318 4.327079 47 H 4.724576 6.817895 6.074929 4.769786 4.903825 48 H 3.318894 5.105518 4.706291 4.427600 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458209990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059804247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000014 0.000021 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2757 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000066 0.000003250 0.000000885 2 9 0.000002165 0.000003003 0.000001265 3 9 -0.000000945 -0.000000888 -0.000000639 4 8 -0.000000781 -0.000000636 -0.000000404 5 7 0.000003287 -0.000000536 -0.000000001 6 7 0.000002801 -0.000002272 0.000000260 7 7 0.000004789 -0.000001784 0.000000437 8 7 -0.000001123 0.000000735 -0.000000082 9 7 -0.000002996 -0.000005461 -0.000002275 10 6 0.000004093 -0.000003085 -0.000000046 11 6 0.000004005 -0.000000194 0.000001342 12 6 0.000001874 0.000000150 0.000000529 13 6 0.000000454 0.000000707 -0.000000009 14 6 -0.000000777 0.000001997 0.000000578 15 6 -0.000002249 0.000002420 0.000000189 16 6 -0.000000519 0.000002077 0.000000160 17 6 -0.000000468 0.000002222 0.000000565 18 6 -0.000000993 0.000000680 0.000000222 19 6 -0.000002531 -0.000004514 -0.000001870 20 6 -0.000001278 -0.000000582 -0.000000441 21 6 -0.000001000 -0.000000636 -0.000000519 22 6 -0.000001324 -0.000001922 -0.000000887 23 6 -0.000002369 -0.000003024 -0.000001502 24 6 -0.000002439 -0.000003152 -0.000001354 25 6 -0.000002317 -0.000001691 -0.000000951 26 6 0.000000251 0.000000986 0.000000260 27 6 -0.000000562 0.000000012 -0.000000094 28 6 -0.000000423 0.000000059 0.000000326 29 6 0.000000455 0.000001403 0.000000381 30 6 0.000001319 0.000002276 0.000001004 31 6 0.000001389 0.000001873 0.000001184 32 1 0.000004203 -0.000004128 -0.000000294 33 1 0.000004441 0.000000561 0.000001229 34 1 -0.000000747 -0.000000800 -0.000000319 35 1 0.000000115 0.000003165 0.000000989 36 1 -0.000000288 0.000002685 0.000000677 37 1 -0.000000419 0.000000334 0.000000011 38 1 -0.000001135 -0.000001907 -0.000000862 39 1 -0.000003181 -0.000004037 -0.000001896 40 1 -0.000002399 -0.000001764 -0.000001124 41 1 -0.000001074 -0.000001071 -0.000000632 42 1 0.000000541 0.000001480 0.000000535 43 1 0.000002037 0.000003250 0.000001391 44 1 0.000002621 0.000001507 0.000001006 45 1 0.000001891 0.000000033 0.000000460 46 1 -0.000003040 0.000001300 -0.000000306 47 1 -0.000003011 0.000003318 0.000000304 48 1 -0.000002407 0.000002601 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000076 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= 6.73D-11 DEPred=-2.12D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.16240309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36939 0.63061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.653291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099842 6.702089 2 9 0 -1.709370 11.024745 3.033180 3 9 0 2.316048 9.186776 -0.080000 4 8 0 1.179734 8.318072 4.482421 5 7 0 1.080721 11.283617 4.984206 6 7 0 2.361054 11.070235 5.349733 7 7 0 2.169860 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011313 12.033607 10 6 0 2.970076 12.136237 4.868191 11 6 0 0.988190 12.440467 4.307635 12 6 0 0.046267 10.312486 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255326 7.085044 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169789 7.374149 8.069788 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817528 4.523237 11.316917 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202982 6.285358 10.081251 22 6 0 0.691522 5.673576 10.937463 23 6 0 1.888500 5.153230 10.435199 24 6 0 2.174758 5.253210 9.071244 25 6 0 1.270549 5.864698 8.222992 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990400 28 6 0 1.312082 9.638368 0.689191 29 6 0 0.412580 10.539322 0.150877 30 6 0 -0.617435 11.000296 0.958847 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028809 12.286908 4.998405 33 1 0 0.053857 12.812393 3.921326 34 1 0 1.008404 7.866711 5.325722 35 1 0 -2.084546 8.968639 4.122041 36 1 0 -2.727060 7.230033 8.978980 37 1 0 -1.115746 6.699161 10.485760 38 1 0 0.474540 5.601378 11.993169 39 1 0 3.099664 4.850677 8.684558 40 1 0 1.485465 5.937143 7.167385 41 1 0 1.940659 8.479208 2.377248 42 1 0 0.521427 10.872237 -0.870347 43 1 0 -1.345852 11.710568 0.596877 44 1 0 -0.908390 10.830185 5.203845 45 1 0 0.195536 9.918138 6.240521 46 1 0 -0.401523 6.452382 3.719470 47 1 0 -2.168093 6.508994 3.625463 48 1 0 -1.191312 7.382890 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380009 3.414400 5.618626 3.009327 0.000000 6 N 6.192341 4.683677 5.747298 3.118035 1.348478 7 N 7.487630 4.518332 5.757469 4.808681 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519865 9 N 9.329232 12.572981 13.232542 9.015957 10.429895 10 C 7.357269 5.147805 5.797557 4.234681 2.076074 11 C 6.301034 3.302323 5.621481 4.130543 1.343359 12 C 3.965779 2.907140 5.890827 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237488 9.477731 4.997950 5.947316 18 C 2.538716 6.272166 8.767031 4.106248 5.462211 19 C 8.172784 11.462230 12.324358 7.987082 9.424567 20 C 3.975968 7.545816 9.497680 4.781325 6.237376 21 C 4.689598 8.625909 10.863460 6.114796 7.253299 22 C 6.060854 9.842611 11.677592 6.992802 8.189341 23 C 6.749917 10.109859 11.270390 6.778949 8.243026 24 C 6.283563 9.211692 9.961835 5.607205 7.366587 25 C 4.971300 7.901908 9.003829 4.474278 6.315888 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351866 3.614410 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935734 30 C 6.827427 2.344307 3.601858 4.779091 4.378073 31 C 5.525191 1.356578 4.054270 3.667802 3.344513 32 H 8.274133 6.195310 6.191492 4.912751 3.114164 33 H 6.218848 2.663354 5.854333 4.667049 2.126340 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126575 10.551156 6.055239 6.847551 37 H 4.412084 8.637362 11.384231 6.627985 7.490580 38 H 6.755334 10.698775 12.728222 8.018046 9.043276 39 H 7.106302 9.653185 9.809856 5.776410 7.690998 40 H 4.913043 7.292621 7.985898 3.601573 5.789203 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261581 2.556965 4.498578 5.743262 5.031819 44 H 3.697490 2.321898 6.404437 3.345359 2.051927 45 H 3.620774 3.891052 6.706747 2.572892 2.055824 46 H 4.226029 4.804993 5.412769 2.561888 5.209360 47 H 3.540354 4.577470 6.403788 3.900653 5.932791 48 H 4.648126 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682911 0.000000 9 N 9.796269 12.006427 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759333 11.722329 2.081982 12 C 2.438211 3.586493 3.289158 9.915031 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133927 10.287079 6.729205 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448898 8.093883 2.300771 7.744608 7.703630 18 C 5.726561 7.611442 1.376269 6.844333 7.031901 19 C 8.870110 11.088812 6.465764 1.159165 9.978332 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201152 9.237237 3.728507 4.819447 8.454411 22 C 7.945690 10.063155 4.866929 3.500990 9.153898 23 C 7.816407 10.028665 5.071023 2.586543 8.995764 24 C 6.908121 9.155863 4.228953 3.502546 8.103964 25 C 6.045034 8.246361 2.849688 4.821681 7.312679 26 C 3.639749 4.166815 4.413383 11.320060 4.272198 27 C 4.019922 4.535685 5.173059 11.537772 4.481428 28 C 4.987106 4.958794 6.515457 12.863239 5.143183 29 C 5.577322 5.074914 7.181752 13.920875 5.598569 30 C 5.306238 4.737847 6.659901 13.749198 5.426193 31 C 4.388564 4.271639 5.337406 12.510643 4.784022 32 H 2.094071 2.144406 6.871434 10.871476 1.077299 33 H 3.224689 2.146233 6.090827 12.475555 3.139757 34 H 3.477471 5.394075 1.976845 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335359 8.951985 3.340207 7.704441 8.568942 37 H 7.587701 9.486843 4.073722 5.620266 8.821157 38 H 8.809232 10.877765 5.824967 3.481229 9.984858 39 H 7.095738 9.354215 4.862769 3.484676 8.225620 40 H 5.515356 7.699841 2.492520 5.633741 6.776365 41 H 3.965579 4.901111 4.926607 10.764101 4.542946 42 H 6.489439 5.761340 8.250320 14.929339 6.365878 43 H 6.061420 5.212368 7.413745 14.637427 6.087081 44 H 3.281489 3.902383 3.765424 10.639971 4.106206 45 H 2.609655 4.194217 2.692459 8.935615 3.808060 46 H 5.622646 7.067051 2.926141 9.532358 6.707715 47 H 6.655163 7.842921 3.442547 10.482092 7.720817 48 H 5.889254 6.796278 4.133890 11.228938 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643587 4.773659 3.904013 4.684174 18 C 6.702765 4.262982 4.240910 3.657028 4.327068 19 C 10.731219 8.840062 8.887354 8.883168 9.191968 20 C 7.543066 5.242809 5.253157 4.913391 5.438834 21 C 8.522846 6.303611 6.508264 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321244 7.830959 23 C 9.563547 7.551229 7.590091 7.509481 7.869111 24 C 8.703826 6.694726 6.549658 6.559681 6.806533 25 C 7.658361 5.494630 5.295498 5.201496 5.506295 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769669 3.793193 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825529 3.692168 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922953 5.584502 5.823649 4.937168 5.689683 37 H 8.692432 6.476403 6.810654 6.305107 7.012926 38 H 10.300700 8.246711 8.533921 8.253621 8.808246 39 H 9.012252 7.143690 6.881400 7.027708 7.141099 40 H 7.121705 4.993683 4.564474 4.567913 4.731879 41 H 4.508344 3.890294 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676257 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535535 10.546580 7.370384 28 C 6.072750 8.468962 7.879733 11.890310 8.746479 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827313 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432963 7.716138 32 H 7.052053 8.484764 7.715496 10.082926 8.017577 33 H 5.477830 7.192276 7.023138 11.447391 8.015580 34 H 2.482993 4.227698 3.217148 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679159 8.599750 13.561368 9.809291 44 H 3.046476 4.663577 4.600960 9.540950 5.745950 45 H 2.627853 3.925922 3.451819 7.858091 4.312728 46 H 2.745332 4.785570 4.143134 8.473788 5.016499 47 H 2.699557 4.527750 4.395855 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151402 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710156 9.624332 9.379914 8.153304 7.059981 28 C 10.087065 11.005987 10.743993 9.499085 8.426177 29 C 10.820696 11.836543 11.702804 10.517661 9.367351 30 C 10.277191 11.386838 11.413550 10.326486 9.094319 31 C 8.920615 10.049479 10.131261 9.093676 7.833733 32 H 8.930956 9.494528 9.221118 8.336572 7.697450 33 H 8.978464 10.029731 10.220530 9.389415 8.261666 34 H 5.155889 6.033398 5.851863 4.713778 3.531423 35 H 6.800916 8.063124 8.378449 7.512701 6.140758 36 H 2.911767 4.236144 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292155 9.094460 8.717535 7.434476 6.438744 42 H 11.895450 12.902690 12.743285 11.538726 10.407951 43 H 10.986009 12.145941 12.257744 11.220831 9.958784 44 H 6.703891 7.875577 8.210815 7.454209 6.206375 45 H 5.301614 6.350085 6.570069 5.804469 4.638558 46 H 6.367070 7.341711 7.213392 6.059432 4.839722 47 H 6.751954 7.895611 8.041552 7.077702 5.777253 48 H 7.782840 8.869976 8.853386 7.735730 6.466108 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156872 5.156699 5.741489 6.295213 6.289752 33 H 3.372156 4.275027 4.701517 4.417219 3.537034 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321524 9.153159 10.512185 11.130698 10.464709 38 H 10.034538 10.649923 12.032401 12.830706 12.332760 39 H 8.115944 8.191270 9.489115 10.602113 10.550888 40 H 5.859803 6.114933 7.462983 8.459463 8.282732 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744144 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760227 9.330527 8.029701 5.263587 5.198599 37 H 9.090244 9.370188 9.046069 5.700980 6.825395 38 H 10.980986 10.308049 10.831914 7.061982 8.935436 39 H 9.390444 8.351561 9.764949 4.975098 8.040534 40 H 7.078900 7.175834 7.736631 2.709712 5.586507 41 H 3.358035 5.072417 4.971991 3.152420 4.414308 42 H 3.376654 6.981782 5.190660 6.903739 5.944638 43 H 2.129093 6.970839 3.771626 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352684 7.436747 6.379487 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850248 2.510662 48 H 3.199862 7.605612 5.764092 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764328 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846363 10.143833 7.368289 5.441939 42 H 10.992159 12.208852 13.901590 11.584589 9.481016 43 H 9.604300 11.088605 13.058005 11.499186 9.193496 44 H 5.524518 6.708725 8.680314 7.995898 5.790328 45 H 4.823550 5.486650 7.197584 6.331385 4.286178 46 H 5.803043 6.808355 8.363360 6.282982 3.964128 47 H 5.430699 6.943146 8.821892 7.489574 5.120616 48 H 6.718801 8.075276 9.859767 7.988812 5.621835 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458240599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059834895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000013 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2065 291. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000003372 0.000000976 2 9 0.000002094 0.000003006 0.000001341 3 9 -0.000001077 -0.000000846 -0.000000537 4 8 -0.000000612 -0.000000718 -0.000000350 5 7 0.000002986 -0.000000717 0.000000385 6 7 0.000002873 -0.000002309 0.000000051 7 7 0.000004792 -0.000001798 0.000000533 8 7 -0.000001024 0.000000683 -0.000000171 9 7 -0.000002996 -0.000005493 -0.000002312 10 6 0.000004048 -0.000002875 0.000000032 11 6 0.000004113 -0.000000477 0.000000900 12 6 0.000001935 0.000000365 0.000000564 13 6 0.000000307 0.000000741 0.000000219 14 6 -0.000000611 0.000002090 0.000000538 15 6 -0.000002318 0.000002364 0.000000160 16 6 -0.000000689 0.000002013 0.000000341 17 6 -0.000000469 0.000002236 0.000000534 18 6 -0.000001039 0.000000762 0.000000190 19 6 -0.000002640 -0.000004418 -0.000001919 20 6 -0.000001333 -0.000000555 -0.000000500 21 6 -0.000000982 -0.000000632 -0.000000325 22 6 -0.000001365 -0.000001883 -0.000000896 23 6 -0.000002268 -0.000003085 -0.000001427 24 6 -0.000002554 -0.000003111 -0.000001437 25 6 -0.000002091 -0.000001845 -0.000001009 26 6 0.000000316 0.000000919 0.000000327 27 6 -0.000000480 -0.000000075 -0.000000080 28 6 -0.000000383 0.000000155 -0.000000016 29 6 0.000000513 0.000001325 0.000000491 30 6 0.000001331 0.000002273 0.000001025 31 6 0.000001339 0.000001970 0.000000926 32 1 0.000004205 -0.000004153 -0.000000267 33 1 0.000004473 0.000000700 0.000001238 34 1 -0.000000778 -0.000000755 -0.000000396 35 1 0.000000076 0.000003141 0.000000963 36 1 -0.000000291 0.000002625 0.000000704 37 1 -0.000000412 0.000000363 0.000000012 38 1 -0.000001148 -0.000001881 -0.000000859 39 1 -0.000003171 -0.000004059 -0.000001921 40 1 -0.000002414 -0.000001786 -0.000001113 41 1 -0.000001088 -0.000001054 -0.000000569 42 1 0.000000555 0.000001460 0.000000561 43 1 0.000002026 0.000003239 0.000001408 44 1 0.000002659 0.000001483 0.000001039 45 1 0.000001889 -0.000000020 0.000000396 46 1 -0.000003016 0.000001321 -0.000000305 47 1 -0.000002969 0.000003370 0.000000317 48 1 -0.000002363 0.000002565 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005493 RMS 0.000001875 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 0.000000027 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= -4.00D-11 DEPred=-3.65D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.33314081D-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. 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-0.00215 D115 0.00470 0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.718654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099847 6.702090 2 9 0 -1.709372 11.024742 3.033177 3 9 0 2.316051 9.186777 -0.079998 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080717 11.283620 4.984207 6 7 0 2.361049 11.070241 5.349738 7 7 0 2.169856 13.016214 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571151 4.011305 12.033604 10 6 0 2.970071 12.136242 4.868196 11 6 0 0.988187 12.440469 4.307632 12 6 0 0.046264 10.312488 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255322 7.085042 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875847 7.028299 7.794872 19 6 0 2.817526 4.523230 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202977 6.285365 10.081253 22 6 0 0.691526 5.673581 10.937464 23 6 0 1.888500 5.153226 10.435197 24 6 0 2.174753 5.253199 9.071240 25 6 0 1.270545 5.864689 8.222990 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638368 0.689192 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257237 32 1 0 4.028804 12.286916 4.998412 33 1 0 0.053855 12.812391 3.921320 34 1 0 1.008405 7.866714 5.325724 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727057 7.230041 8.978983 37 1 0 -1.115737 6.699176 10.485763 38 1 0 0.474548 5.601389 11.993170 39 1 0 3.099655 4.850659 8.684553 40 1 0 1.485458 5.937128 7.167381 41 1 0 1.940662 8.479210 2.377250 42 1 0 0.521427 10.872235 -0.870348 43 1 0 -1.345853 11.710564 0.596874 44 1 0 -0.908393 10.830186 5.203843 45 1 0 0.195533 9.918141 6.240521 46 1 0 -0.401518 6.452382 3.719473 47 1 0 -2.168088 6.508991 3.625464 48 1 0 -1.191307 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380004 3.414401 5.618627 3.009326 0.000000 6 N 6.192334 4.683679 5.747303 3.118036 1.348478 7 N 7.487625 4.518333 5.757468 4.808680 2.185640 8 N 2.551289 5.224852 7.397065 2.801742 4.519866 9 N 9.329232 12.572983 13.232541 9.015957 10.429900 10 C 7.357263 5.147807 5.797560 4.234680 2.076074 11 C 6.301029 3.302324 5.621479 4.130541 1.343359 12 C 3.965774 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947312 18 C 2.538716 6.272166 8.767031 4.106247 5.462210 19 C 8.172784 11.462232 12.324356 7.987082 9.424572 20 C 3.975968 7.545817 9.497679 4.781325 6.237378 21 C 4.689598 8.625908 10.863457 6.114793 7.253295 22 C 6.060854 9.842610 11.677589 6.992800 8.189339 23 C 6.749917 10.109861 11.270389 6.778949 8.243029 24 C 6.283563 9.211696 9.961835 5.607208 7.366596 25 C 4.971300 7.901911 9.003830 4.474281 6.315897 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525189 1.356578 4.054270 3.667802 3.344514 32 H 8.274127 6.195312 6.191497 4.912751 3.114164 33 H 6.218844 2.663354 5.854328 4.667046 2.126339 34 H 4.151502 4.755547 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055238 6.847546 37 H 4.412085 8.637358 11.384227 6.627981 7.490571 38 H 6.755335 10.698773 12.728218 8.018043 9.043271 39 H 7.106301 9.653191 9.809858 5.776415 7.691011 40 H 4.913042 7.292626 7.985900 3.601580 5.789217 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261579 2.556965 4.498578 5.743262 5.031820 44 H 3.697485 2.321897 6.404437 3.345359 2.051927 45 H 3.620768 3.891052 6.706747 2.572892 2.055823 46 H 4.226031 4.804993 5.412770 2.561888 5.209360 47 H 3.540359 4.577470 6.403787 3.900653 5.932791 48 H 4.648129 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006433 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849838 0.000000 11 C 2.201876 1.317602 5.759334 11.722335 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226274 14 C 4.645912 5.819163 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133925 10.287074 6.729206 16 C 4.965309 6.461593 1.301107 8.866070 6.183428 17 C 6.448893 8.093879 2.300771 7.744608 7.703624 18 C 5.726559 7.611441 1.376269 6.844333 7.031899 19 C 8.870113 11.088817 6.465763 1.159165 9.978336 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201145 9.237232 3.728506 4.819447 8.454404 22 C 7.945686 10.063152 4.866929 3.500990 9.153894 23 C 7.816410 10.028669 5.071023 2.586543 8.995767 24 C 6.908130 9.155873 4.228953 3.502546 8.103974 25 C 6.045043 8.246370 2.849688 4.821681 7.312688 26 C 3.639752 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173059 11.537772 4.481430 28 C 4.987111 4.958794 6.515457 12.863238 5.143186 29 C 5.577326 5.074915 7.181752 13.920875 5.598573 30 C 5.306242 4.737848 6.659901 13.749199 5.426196 31 C 4.388566 4.271640 5.337407 12.510645 4.784025 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090829 12.475562 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335352 8.951980 3.340207 7.704441 8.568935 37 H 7.587688 9.486832 4.073722 5.620266 8.821144 38 H 8.809224 10.877759 5.824967 3.481229 9.984849 39 H 7.095754 9.354231 4.862769 3.484676 8.225636 40 H 5.515372 7.699856 2.492520 5.633741 6.776381 41 H 3.965582 4.901110 4.926607 10.764100 4.542947 42 H 6.489444 5.761341 8.250320 14.929338 6.365882 43 H 6.061423 5.212370 7.413745 14.637428 6.087084 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609654 4.194217 2.692461 8.935621 3.808059 46 H 5.622647 7.067050 2.926139 9.532352 6.707715 47 H 6.655164 7.842921 3.442544 10.482086 7.720818 48 H 5.889256 6.796278 4.133888 11.228933 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643584 4.773658 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731224 8.840067 8.887356 8.883167 9.191964 20 C 7.543068 5.242811 5.253157 4.913391 5.438832 21 C 8.522843 6.303609 6.508263 6.130713 6.727513 22 C 9.478050 7.376856 7.568550 7.321244 7.830957 23 C 9.563552 7.551233 7.590092 7.509481 7.869107 24 C 8.703835 6.694733 6.549662 6.559680 6.806527 25 C 7.658369 5.494638 5.295501 5.201496 5.506290 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793192 4.696824 4.574576 29 C 4.606985 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685739 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922949 5.584498 5.823648 4.937168 5.689685 37 H 8.692424 6.476397 6.810650 6.305107 7.012928 38 H 10.300696 8.246708 8.533918 8.253620 8.808245 39 H 9.012266 7.143701 6.881405 7.027708 7.141092 40 H 7.121718 4.993694 4.564481 4.567913 4.731872 41 H 4.508342 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687292 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522333 30 C 5.827312 8.131679 7.910422 12.690189 9.049161 31 C 4.498133 6.778727 6.559769 11.432964 7.716138 32 H 7.052051 8.484758 7.715494 10.082930 8.017576 33 H 5.477829 7.192274 7.023139 11.447397 8.015582 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720946 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619336 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046476 4.663574 4.600961 9.540954 5.745952 45 H 2.627852 3.925918 3.451818 7.858096 4.312730 46 H 2.745332 4.785572 4.143133 8.473783 5.016496 47 H 2.699557 4.527753 4.395855 9.378593 5.559725 48 H 3.427598 5.714356 5.376025 10.151398 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015668 9.055807 9.006738 7.895925 6.684615 27 C 8.710153 9.624330 9.379913 8.153306 7.059982 28 C 10.087063 11.005985 10.743992 9.499086 8.426178 29 C 10.820694 11.836541 11.702804 10.517663 9.367353 30 C 10.277190 11.386837 11.413551 10.326488 9.094322 31 C 8.920614 10.049478 10.131262 9.093679 7.833735 32 H 8.930948 9.494522 9.221121 8.336583 7.697460 33 H 8.978463 10.029731 10.220535 9.389424 8.261674 34 H 5.155886 6.033396 5.851863 4.713780 3.531426 35 H 6.800916 8.063124 8.378449 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717534 7.434477 6.438746 42 H 11.895448 12.902688 12.743284 11.538727 10.407953 43 H 10.986008 12.145940 12.257745 11.220834 9.958786 44 H 6.703889 7.875578 8.210819 7.454216 6.206382 45 H 5.301612 6.350084 6.570073 5.804478 4.638567 46 H 6.367068 7.341708 7.213386 6.059425 4.839715 47 H 6.751954 7.895610 8.041547 7.077695 5.777246 48 H 7.782839 8.869975 8.853382 7.735725 6.466103 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741494 6.295218 6.289757 33 H 3.372152 4.275022 4.701512 4.417215 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321521 9.153155 10.512182 11.130694 10.464706 38 H 10.034535 10.649920 12.032397 12.830703 12.332758 39 H 8.115948 8.191273 9.489118 10.602117 10.550892 40 H 5.859808 6.114937 7.462986 8.459467 8.282735 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760225 9.330519 8.029699 5.263586 5.198599 37 H 9.090241 9.370174 9.046063 5.700976 6.825395 38 H 10.980984 10.308038 10.831912 7.061979 8.935436 39 H 9.390449 8.351579 9.764961 4.975103 8.040535 40 H 7.078904 7.175851 7.736643 2.709720 5.586507 41 H 3.358034 5.072420 4.971986 3.152420 4.414308 42 H 3.376654 6.981788 5.190656 6.903739 5.944638 43 H 2.129093 6.970844 3.771624 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388717 3.253963 46 H 4.352684 7.436748 6.379485 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199862 7.605614 5.764090 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941953 2.467359 0.000000 41 H 8.181130 8.846359 10.143829 7.368291 5.441943 42 H 10.992158 12.208849 13.901587 11.584592 9.481019 43 H 9.604298 11.088601 13.058003 11.499190 9.193499 44 H 5.524515 6.708720 8.680312 7.995908 5.790338 45 H 4.823545 5.486642 7.197581 6.331397 4.286191 46 H 5.803045 6.808355 8.363358 6.282973 3.964119 47 H 5.430702 6.943149 8.821892 7.489564 5.120606 48 H 6.718803 8.075277 9.859766 7.988805 5.621829 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458317230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059911522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2758. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2967 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 0.000000041 0.000003363 0.000000972 2 9 0.000002056 0.000003026 0.000001371 3 9 -0.000001081 -0.000000852 -0.000000530 4 8 -0.000000600 -0.000000727 -0.000000358 5 7 0.000003048 -0.000000708 0.000000408 6 7 0.000002850 -0.000002342 -0.000000028 7 7 0.000004810 -0.000001752 0.000000540 8 7 -0.000000958 0.000000706 -0.000000172 9 7 -0.000003034 -0.000005445 -0.000002345 10 6 0.000004045 -0.000002900 0.000000058 11 6 0.000004081 -0.000000512 0.000000922 12 6 0.000001978 0.000000370 0.000000569 13 6 0.000000322 0.000000726 0.000000246 14 6 -0.000000615 0.000002091 0.000000563 15 6 -0.000002337 0.000002368 0.000000155 16 6 -0.000000722 0.000001996 0.000000393 17 6 -0.000000464 0.000002223 0.000000497 18 6 -0.000001069 0.000000760 0.000000214 19 6 -0.000002470 -0.000004547 -0.000001767 20 6 -0.000001337 -0.000000545 -0.000000542 21 6 -0.000001010 -0.000000643 -0.000000323 22 6 -0.000001435 -0.000001877 -0.000000874 23 6 -0.000002332 -0.000003039 -0.000001487 24 6 -0.000002529 -0.000003081 -0.000001504 25 6 -0.000002088 -0.000001821 -0.000001036 26 6 0.000000303 0.000000909 0.000000364 27 6 -0.000000446 -0.000000100 -0.000000117 28 6 -0.000000416 0.000000186 -0.000000032 29 6 0.000000512 0.000001320 0.000000514 30 6 0.000001357 0.000002272 0.000001000 31 6 0.000001350 0.000001990 0.000000861 32 1 0.000004212 -0.000004155 -0.000000275 33 1 0.000004447 0.000000729 0.000001236 34 1 -0.000000795 -0.000000740 -0.000000400 35 1 0.000000072 0.000003147 0.000000949 36 1 -0.000000292 0.000002620 0.000000704 37 1 -0.000000427 0.000000344 0.000000003 38 1 -0.000001154 -0.000001904 -0.000000841 39 1 -0.000003141 -0.000004045 -0.000001916 40 1 -0.000002410 -0.000001767 -0.000001100 41 1 -0.000001085 -0.000001063 -0.000000569 42 1 0.000000555 0.000001456 0.000000577 43 1 0.000002036 0.000003238 0.000001417 44 1 0.000002620 0.000001496 0.000001040 45 1 0.000001881 -0.000000029 0.000000397 46 1 -0.000003003 0.000001315 -0.000000300 47 1 -0.000002962 0.000003376 0.000000317 48 1 -0.000002363 0.000002567 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 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= 1.05D-11 DEPred=-1.72D-12 R=-6.09D+00 Trust test=-6.09D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.86286067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14848 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00002 -0.00002 1.22530 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95283 0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13964 D30 1.24184 -0.00000 0.00000 0.00001 0.00001 1.24185 D31 -2.92890 -0.00000 0.00000 0.00001 0.00001 -2.92889 D32 -0.81839 -0.00000 0.00000 0.00001 0.00001 -0.81838 D33 -2.93206 0.00000 0.00000 0.00001 0.00001 -2.93206 D34 -0.81961 -0.00000 0.00000 0.00001 0.00001 -0.81961 D35 1.29089 0.00000 0.00000 0.00001 0.00001 1.29090 D36 -0.84845 0.00000 0.00000 0.00001 0.00001 -0.84845 D37 1.26400 0.00000 0.00000 0.00001 0.00001 1.26400 D38 -2.90868 0.00000 0.00000 0.00001 0.00001 -2.90868 D39 -0.97590 0.00000 0.00000 -0.00000 -0.00000 -0.97590 D40 1.14916 0.00000 0.00000 0.00000 0.00000 1.14916 D41 -3.07119 0.00000 0.00000 0.00000 0.00000 -3.07119 D42 -3.08054 0.00000 0.00000 -0.00000 -0.00000 -3.08054 D43 -0.95548 0.00000 0.00000 -0.00000 -0.00000 -0.95548 D44 1.10736 0.00000 0.00000 -0.00000 -0.00000 1.10735 D45 1.07680 -0.00000 0.00000 -0.00000 -0.00000 1.07679 D46 -3.08133 -0.00000 0.00000 -0.00000 -0.00000 -3.08133 D47 -1.01850 0.00000 0.00000 -0.00000 -0.00000 -1.01850 D48 0.08112 0.00000 0.00000 -0.00000 -0.00000 0.08112 D49 -3.06631 0.00000 0.00000 0.00000 0.00000 -3.06631 D50 2.17069 -0.00000 0.00000 -0.00000 -0.00000 2.17069 D51 -0.97674 -0.00000 0.00000 0.00000 0.00000 -0.97674 D52 -2.00965 0.00000 0.00000 0.00000 0.00000 -2.00965 D53 1.12611 0.00000 0.00000 0.00000 0.00000 1.12611 D54 1.01889 0.00000 0.00000 -0.00000 -0.00000 1.01889 D55 3.11368 0.00000 0.00000 -0.00000 -0.00000 3.11368 D56 -1.07329 0.00000 0.00000 -0.00000 -0.00000 -1.07329 D57 -1.10669 -0.00000 0.00000 -0.00001 -0.00001 -1.10669 D58 0.98810 -0.00000 0.00000 -0.00001 -0.00001 0.98810 D59 3.08431 -0.00000 0.00000 -0.00001 -0.00001 3.08431 D60 3.09464 0.00000 0.00000 -0.00000 -0.00000 3.09464 D61 -1.09375 0.00000 0.00000 -0.00000 -0.00000 -1.09376 D62 1.00246 0.00000 0.00000 -0.00000 -0.00000 1.00245 D63 2.29815 0.00000 0.00000 0.00005 0.00005 2.29819 D64 -0.85247 0.00000 0.00000 0.00004 0.00004 -0.85243 D65 -1.84520 0.00000 0.00000 0.00005 0.00005 -1.84515 D66 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-0.00000 -0.00000 3.13800 D85 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 0.00000 0.00000 -0.00000 -0.00000 -3.12215 D88 0.01181 -0.00000 0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D92 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D95 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D97 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.190354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901378 8.099796 6.702071 2 9 0 -1.709352 11.024765 3.033203 3 9 0 2.316020 9.186770 -0.080019 4 8 0 1.179727 8.318044 4.482402 5 7 0 1.080748 11.283594 4.984203 6 7 0 2.361088 11.070191 5.349693 7 7 0 2.169886 13.016193 4.216806 8 7 0 -0.477957 7.325382 6.511307 9 7 0 3.571167 4.011380 12.033638 10 6 0 2.970110 12.136195 4.868157 11 6 0 0.988213 12.440460 4.307660 12 6 0 0.046290 10.312468 5.238154 13 6 0 0.063994 9.133613 4.235427 14 6 0 -1.255448 8.315260 4.392887 15 6 0 -1.255356 7.085055 3.484839 16 6 0 -1.424486 7.891931 5.821390 17 6 0 -2.169809 7.374107 8.069771 18 6 0 -0.875857 7.028283 7.794867 19 6 0 2.817538 4.523289 11.316941 20 6 0 0.070056 6.386977 8.713327 21 6 0 -0.203018 6.285308 10.081243 22 6 0 0.691490 5.673543 10.937462 23 6 0 1.888505 5.153264 10.435215 24 6 0 2.174794 5.253295 9.071270 25 6 0 1.270580 5.864766 8.223012 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219071 9.180632 1.990388 28 6 0 1.312065 9.638368 0.689183 29 6 0 0.412570 10.539338 0.150881 30 6 0 -0.617433 11.000318 0.958863 31 6 0 -0.707416 10.540692 2.257251 32 1 0 4.028848 12.286853 4.998345 33 1 0 0.053873 12.812402 3.921382 34 1 0 1.008402 7.866691 5.325709 35 1 0 -2.084547 8.968655 4.122052 36 1 0 -2.727086 7.229977 8.978957 37 1 0 -1.115813 6.699057 10.485740 38 1 0 0.474484 5.601305 11.993159 39 1 0 3.099728 4.850814 8.684598 40 1 0 1.485522 5.937249 7.167412 41 1 0 1.940639 8.479186 2.377225 42 1 0 0.521414 10.872260 -0.870341 43 1 0 -1.345843 11.710603 0.596903 44 1 0 -0.908363 10.830176 5.203862 45 1 0 0.195567 9.918114 6.240521 46 1 0 -0.401557 6.452382 3.719445 47 1 0 -2.168128 6.509013 3.625456 48 1 0 -1.191350 7.382910 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841173 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650804 4.215838 4.781374 0.000000 5 N 5.380053 3.414390 5.618622 3.009333 0.000000 6 N 6.192392 4.683660 5.747267 3.118031 1.348478 7 N 7.487671 4.518318 5.757477 4.808696 2.185639 8 N 2.551289 5.224842 7.397071 2.801741 4.519850 9 N 9.329233 12.572959 13.232564 9.015959 10.429852 10 C 7.357318 5.147786 5.797533 4.234684 2.076074 11 C 6.301070 3.302316 5.621504 4.130560 1.343359 12 C 3.965819 2.907138 5.890826 2.415278 1.441416 13 C 3.993312 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436821 3.823411 15 C 3.753621 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298890 17 C 1.712432 6.237495 9.477737 4.997962 5.947348 18 C 2.538716 6.272163 8.767039 4.106255 5.462216 19 C 8.172786 11.462209 12.324377 7.987084 9.424528 20 C 3.975968 7.545806 9.497691 4.781330 6.237365 21 C 4.689597 8.625912 10.863484 6.114820 7.253325 22 C 6.060853 9.842608 11.677618 6.992822 8.189352 23 C 6.749918 10.109841 11.270408 6.778952 8.242994 24 C 6.283565 9.211662 9.961841 5.607188 7.366516 25 C 4.971303 7.901880 9.003831 4.474258 6.315822 26 C 5.201644 2.364701 3.614795 2.347822 2.873777 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935725 30 C 6.827435 2.344307 3.601858 4.779090 4.378062 31 C 5.525202 1.356578 4.054270 3.667801 3.344503 32 H 8.274186 6.195288 6.191452 4.912751 3.114164 33 H 6.218874 2.663357 5.854377 4.667070 2.126339 34 H 4.151517 4.755544 5.716150 0.971719 3.434688 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126583 10.551162 6.055253 6.847589 37 H 4.412082 8.637381 11.384264 6.628023 7.490645 38 H 6.755332 10.698779 12.728254 8.018074 9.043308 39 H 7.106305 9.653144 9.809853 5.776378 7.690894 40 H 4.913048 7.292580 7.985886 3.601524 5.789097 41 H 6.503335 4.498079 2.584498 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895569 43 H 7.261590 2.556965 4.498578 5.743262 5.031807 44 H 3.697528 2.321898 6.404438 3.345359 2.051926 45 H 3.620826 3.891052 6.706744 2.572892 2.055824 46 H 4.226007 4.804992 5.412766 2.561886 5.209362 47 H 3.540311 4.577473 6.403789 3.900651 5.932791 48 H 4.648100 3.726061 4.680298 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840776 6.682899 0.000000 9 N 9.796235 12.006378 7.607507 0.000000 10 C 1.318768 1.356102 6.142721 10.849793 0.000000 11 C 2.201876 1.317602 5.759317 11.722277 2.081982 12 C 2.438211 3.586494 3.289139 9.914993 3.465775 13 C 3.204460 4.416963 2.956863 9.967429 4.226270 14 C 4.645907 5.819165 2.464154 10.010029 5.716708 15 C 5.695406 6.888139 3.133946 10.287117 6.729201 16 C 4.965320 6.461599 1.301106 8.866073 6.183437 17 C 6.448945 8.093913 2.300771 7.744609 7.703673 18 C 5.726579 7.611447 1.376270 6.844334 7.031917 19 C 8.870080 11.088769 6.465766 1.159165 9.978298 20 C 6.204463 8.280972 2.455569 5.378262 7.499944 21 C 7.201201 9.237267 3.728510 4.819447 8.454459 22 C 7.945724 10.063169 4.866932 3.500989 9.153930 23 C 7.816386 10.028631 5.071025 2.586543 8.995739 24 C 6.908048 9.155787 4.228954 3.502547 8.103888 25 C 6.044966 8.246292 2.849687 4.821682 7.312610 26 C 3.639728 4.166818 4.413380 11.320057 4.272182 27 C 4.019896 4.535693 5.173062 11.537781 4.481411 28 C 4.987075 4.958799 6.515460 12.863250 5.143158 29 C 5.577291 5.074911 7.181753 13.920880 5.598540 30 C 5.306210 4.737836 6.659898 13.749192 5.426164 31 C 4.388540 4.271631 5.337402 12.510632 4.784000 32 H 2.094071 2.144406 6.871429 10.871442 1.077299 33 H 3.224688 2.146234 6.090808 12.475498 3.139757 34 H 3.477462 5.394078 1.976847 8.150307 4.720838 35 H 5.068256 5.872967 3.315119 10.915808 6.011617 36 H 7.335415 8.952023 3.340207 7.704443 8.568996 37 H 7.587794 9.486915 4.073728 5.620265 8.821251 38 H 8.809292 10.877804 5.824971 3.481228 9.984918 39 H 7.095620 9.354100 4.862768 3.484678 8.225497 40 H 5.515234 7.699732 2.492517 5.633741 6.776246 41 H 3.965558 4.901126 4.926613 10.764118 4.542936 42 H 6.489407 5.761334 8.250322 14.929345 6.365846 43 H 6.061392 5.212352 7.413741 14.637415 6.087050 44 H 3.281491 3.902379 3.765401 10.639925 4.106206 45 H 2.609662 4.194216 2.692437 8.935569 3.808064 46 H 5.622640 7.067058 2.926169 9.532410 6.707713 47 H 6.655158 7.842924 3.442568 10.482137 7.720814 48 H 5.889242 6.796281 4.133906 11.228979 6.768179 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056523 4.643611 4.773671 3.904012 4.684163 18 C 6.702763 4.262981 4.240913 3.657030 4.327076 19 C 10.731172 8.840027 8.887347 8.883175 9.192004 20 C 7.543049 5.242794 5.253155 4.913395 5.438853 21 C 8.522863 6.303625 6.508279 6.130719 6.727523 22 C 9.478053 7.376858 7.568561 7.321250 7.830975 23 C 9.563508 7.551198 7.590085 7.509487 7.869143 24 C 8.703753 6.694666 6.549636 6.559685 6.806577 25 C 7.658294 5.494572 5.295474 5.201500 5.506337 26 C 3.282514 2.527398 1.516877 2.515965 3.004962 27 C 4.006186 3.633793 2.525196 3.555856 3.570380 28 C 4.588026 4.769668 3.793192 4.696824 4.574576 29 C 4.606999 5.105485 4.333715 5.071826 5.082255 30 C 3.983284 4.384746 3.832076 4.405578 4.702849 31 C 3.269320 3.083170 2.547179 3.132702 3.707915 32 H 3.121875 4.451569 5.122991 6.638065 7.567840 33 H 1.077285 2.825529 3.692184 4.707539 5.891278 34 H 4.685744 2.629668 1.919821 2.489254 3.020655 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922979 5.584531 5.823662 4.937166 5.689669 37 H 8.692486 6.476449 6.810684 6.305115 7.012923 38 H 10.300721 8.246727 8.533939 8.253627 8.808256 39 H 9.012148 7.143608 6.881364 7.027712 7.141154 40 H 7.121605 4.993593 4.564430 4.567915 4.731936 41 H 4.508369 3.890295 2.720843 3.782160 3.658524 42 H 5.430363 6.152464 5.413039 6.115312 6.038826 43 H 4.444122 5.043215 4.676256 5.093722 5.453811 44 H 2.644464 1.086535 2.182126 2.665136 4.135382 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175317 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598856 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964293 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937248 3.753167 2.447257 2.417287 25 C 4.140116 3.760036 2.478765 3.710126 1.397988 26 C 3.835227 6.192245 5.725321 10.266960 6.739079 27 C 4.829671 7.190754 6.535542 10.546589 7.370391 28 C 6.072751 8.468968 7.879740 11.890321 8.746487 29 C 6.522133 8.910454 8.509881 12.909594 9.522337 30 C 5.827313 8.131685 7.910424 12.690182 9.049159 31 C 4.498134 6.778735 6.559769 11.432953 7.716135 32 H 7.052062 8.484814 7.715518 10.082899 8.017584 33 H 5.477829 7.192284 7.023127 11.447338 8.015553 34 H 2.482998 4.227711 3.217158 7.095504 3.813923 35 H 2.117254 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598120 2.933465 37 H 4.824353 2.720938 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666326 3.396784 39 H 6.157504 5.874780 4.619337 2.667609 3.396989 40 H 3.755090 4.029920 2.675849 4.581718 2.143748 41 H 4.850898 7.107888 6.276035 9.815121 6.929836 42 H 7.579456 9.970224 9.581980 13.932389 10.590948 43 H 6.471762 8.679163 8.599749 13.561358 9.809287 44 H 3.046475 4.663593 4.600951 9.540907 5.745927 45 H 2.627862 3.925957 3.451820 7.858048 4.312709 46 H 2.745334 4.785565 4.143150 8.473837 5.016529 47 H 2.699554 4.527729 4.395861 9.378641 5.559748 48 H 3.427597 5.714344 5.376034 10.151441 6.476097 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015685 9.055820 9.006735 7.895907 6.684596 27 C 8.710176 9.624352 9.379922 8.153299 7.059973 28 C 10.087085 11.006007 10.744003 9.499082 8.426172 29 C 10.820712 11.836557 11.702808 10.517653 9.367342 30 C 10.277202 11.386846 11.413546 10.326469 9.094303 31 C 8.920625 10.049484 10.131253 9.093655 7.833712 32 H 8.931017 9.494573 9.221101 8.336496 7.697383 33 H 8.978465 10.029718 10.220484 9.389343 8.261600 34 H 5.155911 6.033416 5.851865 4.713761 3.531403 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911762 4.236142 5.266603 5.286230 4.291456 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151136 3.398470 3.862279 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292181 9.094486 8.717551 7.434477 6.438742 42 H 11.895466 12.902705 12.743290 11.538721 10.407944 43 H 10.986017 12.145945 12.257735 11.220811 9.958765 44 H 6.703893 7.875568 8.210777 7.454147 6.206316 45 H 5.301631 6.350085 6.570030 5.804397 4.638486 46 H 6.367088 7.341738 7.213436 6.059491 4.839778 47 H 6.751954 7.895623 8.041589 7.077760 5.777308 48 H 7.782850 8.869995 8.853420 7.735775 6.466149 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156850 5.156671 5.741451 6.295171 6.289715 33 H 3.372185 4.275065 4.701558 4.417258 3.537064 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035572 36 H 7.235234 8.259378 9.530764 9.937014 9.109777 37 H 8.321553 9.153191 10.512215 11.130724 10.464732 38 H 10.034557 10.649950 12.032427 12.830727 12.332775 39 H 8.115915 8.191254 9.489103 10.602096 10.550861 40 H 5.859769 6.114909 7.462964 8.459442 8.282704 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359913 3.613783 4.719057 5.486407 5.324579 47 H 3.996870 4.613471 5.525062 5.914067 5.448596 48 H 2.664277 3.040384 3.797227 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744116 0.000000 33 H 2.917115 4.151684 0.000000 34 H 4.416983 5.363589 5.229084 0.000000 35 H 2.800941 7.010843 4.403124 3.497062 0.000000 36 H 7.760234 9.330590 8.029712 5.263602 5.198595 37 H 9.090268 9.370298 9.046101 5.701016 6.825397 38 H 10.980999 10.308126 10.831917 7.062007 8.935436 39 H 9.390412 8.351430 9.764852 4.975067 8.040531 40 H 7.078866 7.175710 7.736541 2.709661 5.586505 41 H 3.358034 5.072397 4.972029 3.152424 4.414309 42 H 3.376654 6.981737 5.190699 6.903740 5.944638 43 H 2.129093 6.970800 3.771648 6.532972 4.526658 44 H 2.967608 5.151717 2.549484 3.531441 2.453362 45 H 4.131515 4.674180 3.711521 2.388706 3.253968 46 H 4.352682 7.436742 6.379503 2.562878 3.053879 47 H 4.501122 8.583167 6.690110 3.850259 2.510663 48 H 3.199862 7.605599 5.764111 3.660774 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269025 0.000000 38 H 4.689140 2.450799 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764338 4.284693 4.941953 2.467357 0.000000 41 H 8.181141 8.846399 10.143866 7.368278 5.441918 42 H 10.992163 12.208878 13.901612 11.584574 9.480997 43 H 9.604305 11.088624 13.058015 11.499157 9.193467 44 H 5.524539 6.708757 8.680318 7.995817 5.790246 45 H 4.823590 5.486705 7.197603 6.331287 4.286071 46 H 5.803035 6.808359 8.363380 6.283053 3.964203 47 H 5.430672 6.943124 8.821893 7.489649 5.120696 48 H 6.718786 8.075275 9.859780 7.988868 5.621889 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476701 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438426 6.187958 4.650315 4.327088 47 H 4.724577 6.817899 6.074934 4.769783 4.903834 48 H 3.318900 5.105521 4.706290 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390746 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458055499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059649857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000013 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3375 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000197 0.000003608 0.000001090 2 9 0.000002088 0.000002979 0.000001371 3 9 -0.000001258 -0.000000780 -0.000000423 4 8 -0.000000366 -0.000000791 -0.000000271 5 7 0.000002678 -0.000000742 0.000000847 6 7 0.000003161 -0.000002475 -0.000000220 7 7 0.000004564 -0.000001942 0.000000756 8 7 -0.000000922 0.000000561 0.000000091 9 7 -0.000002890 -0.000005578 -0.000002255 10 6 0.000003894 -0.000002614 0.000000100 11 6 0.000004399 -0.000000628 0.000000229 12 6 0.000002058 0.000000570 0.000000621 13 6 0.000000120 0.000000553 0.000000388 14 6 -0.000000438 0.000002279 0.000000383 15 6 -0.000002427 0.000002334 0.000000135 16 6 -0.000000767 0.000001836 0.000000628 17 6 -0.000000357 0.000002170 0.000000525 18 6 -0.000000801 0.000000829 -0.000000072 19 6 -0.000002846 -0.000004267 -0.000002044 20 6 -0.000001443 -0.000000543 -0.000000420 21 6 -0.000001027 -0.000000522 -0.000000520 22 6 -0.000001657 -0.000001740 -0.000000874 23 6 -0.000001939 -0.000003272 -0.000001306 24 6 -0.000002666 -0.000003017 -0.000001724 25 6 -0.000002107 -0.000001883 -0.000001039 26 6 0.000000565 0.000000798 0.000000272 27 6 -0.000000408 -0.000000187 -0.000000015 28 6 -0.000000128 0.000000042 -0.000000254 29 6 0.000000576 0.000001300 0.000000496 30 6 0.000001199 0.000002373 0.000001091 31 6 0.000001051 0.000002174 0.000000807 32 1 0.000004199 -0.000004200 -0.000000228 33 1 0.000004527 0.000000851 0.000001280 34 1 -0.000000866 -0.000000697 -0.000000481 35 1 0.000000019 0.000003142 0.000000911 36 1 -0.000000299 0.000002551 0.000000719 37 1 -0.000000325 0.000000341 0.000000018 38 1 -0.000001166 -0.000001886 -0.000000738 39 1 -0.000003111 -0.000004093 -0.000001934 40 1 -0.000002410 -0.000001823 -0.000001014 41 1 -0.000001160 -0.000000984 -0.000000527 42 1 0.000000588 0.000001463 0.000000503 43 1 0.000002016 0.000003235 0.000001424 44 1 0.000002558 0.000001506 0.000001061 45 1 0.000001890 -0.000000133 0.000000421 46 1 -0.000002952 0.000001328 -0.000000290 47 1 -0.000002913 0.000003450 0.000000342 48 1 -0.000002302 0.000002526 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005578 RMS 0.000001880 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 0.000000076 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= 0.00D+00 DEPred=-2.19D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.92984154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35984 0.64016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69736 -0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 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D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.034772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099830 6.702084 2 9 0 -1.709364 11.024751 3.033187 3 9 0 2.316039 9.186773 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080729 11.283611 4.984205 6 7 0 2.361064 11.070223 5.349722 7 7 0 2.169867 13.016207 4.216801 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571157 4.011331 12.033616 10 6 0 2.970085 12.136226 4.868181 11 6 0 0.988197 12.440465 4.307641 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069783 18 6 0 -0.875851 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316924 20 6 0 0.070059 6.386976 8.713326 21 6 0 -0.202993 6.285342 10.081249 22 6 0 0.691512 5.673565 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174768 5.253235 9.071251 25 6 0 1.270558 5.864719 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312076 9.638367 0.689188 29 6 0 0.412576 10.539325 0.150877 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028820 12.286894 4.998388 33 1 0 0.053862 12.812395 3.921340 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727068 7.230019 8.978974 37 1 0 -1.115767 6.699128 10.485754 38 1 0 0.474522 5.601353 11.993166 39 1 0 3.099683 4.850718 8.684569 40 1 0 1.485483 5.937176 7.167393 41 1 0 1.940653 8.479201 2.377241 42 1 0 0.521422 10.872242 -0.870346 43 1 0 -1.345850 11.710577 0.596885 44 1 0 -0.908382 10.830183 5.203850 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401532 6.452382 3.719464 47 1 0 -2.168102 6.508999 3.625462 48 1 0 -1.191322 7.382895 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215838 4.781374 0.000000 5 N 5.380021 3.414396 5.618626 3.009328 0.000000 6 N 6.192355 4.683672 5.747291 3.118034 1.348478 7 N 7.487641 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232549 9.015957 10.429884 10 C 7.357282 5.147799 5.797552 4.234682 2.076074 11 C 6.301044 3.302320 5.621488 4.130547 1.343359 12 C 3.965790 2.907140 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753640 3.991417 5.466272 2.906032 5.033210 16 C 1.732055 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997954 5.947325 18 C 2.538716 6.272165 8.767034 4.106250 5.462213 19 C 8.172785 11.462224 12.324364 7.987083 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625910 10.863467 6.114804 7.253308 22 C 6.060854 9.842610 11.677600 6.992809 8.189346 23 C 6.749918 10.109854 11.270396 6.778950 8.243017 24 C 6.283564 9.211683 9.961837 5.607200 7.366566 25 C 4.971301 7.901899 9.003830 4.474272 6.315869 26 C 5.201637 2.364701 3.614795 2.347822 2.873781 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274148 6.195303 6.191483 4.912752 3.114164 33 H 6.218855 2.663354 5.854345 4.667054 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847562 37 H 4.412083 8.637368 11.384242 6.627997 7.490602 38 H 6.755334 10.698777 12.728232 8.018055 9.043288 39 H 7.106303 9.653172 9.809855 5.776400 7.690967 40 H 4.913045 7.292608 7.985894 3.601558 5.789171 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697500 2.321898 6.404438 3.345359 2.051926 45 H 3.620788 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540342 4.577472 6.403787 3.900652 5.932791 48 H 4.648119 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722316 2.081982 12 C 2.438211 3.586493 3.289153 9.915021 3.465775 13 C 3.204467 4.416959 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133932 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093891 2.300771 7.744609 7.703642 18 C 5.726567 7.611444 1.376269 6.844333 7.031906 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204462 8.280980 2.455568 5.378261 7.499945 21 C 7.201168 9.237248 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500990 9.153910 23 C 7.816402 10.028657 5.071024 2.586543 8.995758 24 C 6.908100 9.155842 4.228953 3.502546 8.103943 25 C 6.045014 8.246341 2.849687 4.821681 7.312659 26 C 3.639743 4.166816 4.413382 11.320060 4.272194 27 C 4.019916 4.535687 5.173060 11.537775 4.481424 28 C 4.987099 4.958796 6.515458 12.863243 5.143177 29 C 5.577314 5.074914 7.181752 13.920877 5.598562 30 C 5.306230 4.737844 6.659900 13.749197 5.426185 31 C 4.388557 4.271636 5.337405 12.510640 4.784016 32 H 2.094071 2.144406 6.871433 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394075 1.976846 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335375 8.951996 3.340207 7.704442 8.568958 37 H 7.587730 9.486867 4.073724 5.620265 8.821187 38 H 8.809252 10.877779 5.824969 3.481229 9.984878 39 H 7.095704 9.354181 4.862768 3.484676 8.225584 40 H 5.515319 7.699808 2.492518 5.633741 6.776329 41 H 3.965574 4.901116 4.926609 10.764106 4.542944 42 H 6.489431 5.761339 8.250321 14.929341 6.365870 43 H 6.061412 5.212363 7.413744 14.637424 6.087072 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935603 3.808061 46 H 5.622644 7.067052 2.926149 9.532371 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889251 6.796279 4.133894 11.228948 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643594 4.773663 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731207 8.840053 8.887353 8.883170 9.191977 20 C 7.543062 5.242805 5.253157 4.913392 5.438839 21 C 8.522853 6.303616 6.508270 6.130715 6.727516 22 C 9.478054 7.376858 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590090 7.509483 7.869119 24 C 8.703805 6.694708 6.549652 6.559681 6.806544 25 C 7.658341 5.494613 5.295490 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584510 5.823653 4.937167 5.689679 37 H 8.692451 6.476418 6.810664 6.305110 7.012925 38 H 10.300709 8.246717 8.533927 8.253623 8.808248 39 H 9.012222 7.143666 6.881389 7.027709 7.141114 40 H 7.121675 4.993655 4.564461 4.567913 4.731895 41 H 4.508351 3.890295 2.720843 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484778 7.715503 10.082920 8.017580 33 H 5.477829 7.192278 7.023136 11.447377 8.015573 34 H 2.482995 4.227702 3.217152 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850897 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581978 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046475 4.663581 4.600958 9.540938 5.745943 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785569 4.143138 8.473801 5.016507 47 H 2.699556 4.527743 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151412 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055813 9.006737 7.895918 6.684607 27 C 8.710162 9.624339 9.379917 8.153302 7.059978 28 C 10.087071 11.005993 10.743996 9.499084 8.426175 29 C 10.820701 11.836548 11.702805 10.517659 9.367348 30 C 10.277195 11.386841 11.413549 10.326481 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833726 32 H 8.930976 9.494543 9.221115 8.336551 7.697431 33 H 8.978467 10.029729 10.220518 9.389394 8.261647 34 H 5.155896 6.033404 5.851864 4.713773 3.531417 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094468 8.717540 7.434477 6.438743 42 H 11.895455 12.902695 12.743287 11.538724 10.407949 43 H 10.986012 12.145943 12.257742 11.220825 9.958778 44 H 6.703892 7.875575 8.210804 7.454191 6.206357 45 H 5.301621 6.350086 6.570058 5.804448 4.638537 46 H 6.367074 7.341717 7.213403 6.059447 4.839737 47 H 6.751952 7.895612 8.041560 7.077717 5.777267 48 H 7.782842 8.869981 8.853395 7.735742 6.466119 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741480 6.295202 6.289742 33 H 3.372163 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321534 9.153169 10.512195 11.130706 10.464717 38 H 10.034544 10.649931 12.032409 12.830713 12.332765 39 H 8.115935 8.191265 9.489111 10.602108 10.550879 40 H 5.859792 6.114925 7.462976 8.459456 8.282722 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744137 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330545 8.029704 5.263592 5.198598 37 H 9.090252 9.370223 9.046081 5.700992 6.825396 38 H 10.980991 10.308074 10.831918 7.061990 8.935436 39 H 9.390434 8.351523 9.764920 4.975089 8.040533 40 H 7.078889 7.175797 7.736603 2.709697 5.586506 41 H 3.358034 5.072413 4.972001 3.152421 4.414308 42 H 3.376654 6.981771 5.190671 6.903739 5.944637 43 H 2.129093 6.970828 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388713 3.253965 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605609 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846375 10.143843 7.368285 5.441932 42 H 10.992160 12.208860 13.901597 11.584584 9.481009 43 H 9.604301 11.088611 13.058009 11.499177 9.193486 44 H 5.524524 6.708736 8.680316 7.995873 5.790303 45 H 4.823562 5.486668 7.197591 6.331356 4.286145 46 H 5.803041 6.808355 8.363364 6.283001 3.964149 47 H 5.430691 6.943138 8.821890 7.489594 5.120638 48 H 6.718797 8.075275 9.859770 7.988827 5.621850 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458282576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059876883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3440 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 1763. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003435 0.000001014 2 9 0.000002044 0.000003014 0.000001380 3 9 -0.000001155 -0.000000818 -0.000000478 4 8 -0.000000534 -0.000000719 -0.000000337 5 7 0.000003067 -0.000000773 0.000000557 6 7 0.000002905 -0.000002329 -0.000000087 7 7 0.000004802 -0.000001798 0.000000598 8 7 -0.000001004 0.000000675 -0.000000048 9 7 -0.000002976 -0.000005485 -0.000002297 10 6 0.000003940 -0.000002874 0.000000059 11 6 0.000004179 -0.000000466 0.000000761 12 6 0.000002066 0.000000434 0.000000574 13 6 0.000000251 0.000000552 0.000000266 14 6 -0.000000607 0.000002160 0.000000476 15 6 -0.000002371 0.000002375 0.000000168 16 6 -0.000000594 0.000001903 0.000000483 17 6 -0.000000488 0.000002213 0.000000560 18 6 -0.000000910 0.000000807 -0.000000055 19 6 -0.000002696 -0.000004393 -0.000001963 20 6 -0.000001376 -0.000000564 -0.000000455 21 6 -0.000001036 -0.000000596 -0.000000391 22 6 -0.000001411 -0.000001886 -0.000000880 23 6 -0.000002147 -0.000003152 -0.000001408 24 6 -0.000002553 -0.000003088 -0.000001450 25 6 -0.000002106 -0.000001823 -0.000001050 26 6 0.000000415 0.000000844 0.000000364 27 6 -0.000000389 -0.000000131 -0.000000152 28 6 -0.000000311 0.000000122 -0.000000067 29 6 0.000000517 0.000001315 0.000000526 30 6 0.000001332 0.000002309 0.000000958 31 6 0.000001190 0.000002115 0.000000843 32 1 0.000004198 -0.000004165 -0.000000264 33 1 0.000004415 0.000000766 0.000001225 34 1 -0.000000822 -0.000000744 -0.000000407 35 1 0.000000054 0.000003159 0.000000933 36 1 -0.000000294 0.000002604 0.000000706 37 1 -0.000000394 0.000000344 0.000000008 38 1 -0.000001161 -0.000001897 -0.000000813 39 1 -0.000003156 -0.000004048 -0.000001919 40 1 -0.000002416 -0.000001779 -0.000001074 41 1 -0.000001113 -0.000001042 -0.000000552 42 1 0.000000562 0.000001459 0.000000557 43 1 0.000002039 0.000003230 0.000001428 44 1 0.000002525 0.000001528 0.000001036 45 1 0.000001877 -0.000000069 0.000000437 46 1 -0.000002973 0.000001303 -0.000000292 47 1 -0.000002950 0.000003399 0.000000323 48 1 -0.000002345 0.000002568 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.64D-11 DEPred=-4.03D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.05190988D-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: 0.83865 0.16135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.468465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099825 6.702083 2 9 0 -1.709362 11.024753 3.033189 3 9 0 2.316036 9.186771 -0.080008 4 8 0 1.179731 8.318062 4.482414 5 7 0 1.080732 11.283608 4.984205 6 7 0 2.361068 11.070218 5.349717 7 7 0 2.169871 13.016204 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571159 4.011340 12.033619 10 6 0 2.970089 12.136220 4.868178 11 6 0 0.988200 12.440464 4.307643 12 6 0 0.046276 10.312479 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315259 4.392887 15 6 0 -1.255338 7.085048 3.484846 16 6 0 -1.424483 7.891936 5.821393 17 6 0 -2.169797 7.374133 8.069782 18 6 0 -0.875852 7.028292 7.794870 19 6 0 2.817532 4.523257 11.316926 20 6 0 0.070059 6.386976 8.713326 21 6 0 -0.202997 6.285336 10.081248 22 6 0 0.691508 5.673560 10.937462 23 6 0 1.888502 5.153243 10.435205 24 6 0 2.174773 5.253246 9.071254 25 6 0 1.270562 5.864727 8.223000 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219079 9.180637 1.990395 28 6 0 1.312074 9.638367 0.689188 29 6 0 0.412576 10.539327 0.150878 30 6 0 -0.617434 11.000304 0.958853 31 6 0 -0.707419 10.540684 2.257244 32 1 0 4.028824 12.286887 4.998382 33 1 0 0.053864 12.812396 3.921347 34 1 0 1.008403 7.866703 5.325717 35 1 0 -2.084546 8.968645 4.122045 36 1 0 -2.727071 7.230012 8.978972 37 1 0 -1.115775 6.699115 10.485751 38 1 0 0.474516 5.601344 11.993164 39 1 0 3.099691 4.850736 8.684574 40 1 0 1.485490 5.937189 7.167396 41 1 0 1.940651 8.479198 2.377239 42 1 0 0.521421 10.872245 -0.870345 43 1 0 -1.345848 11.710582 0.596888 44 1 0 -0.908379 10.830182 5.203852 45 1 0 0.195549 9.918129 6.240521 46 1 0 -0.401536 6.452382 3.719461 47 1 0 -2.168107 6.509001 3.625461 48 1 0 -1.191327 7.382897 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841162 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380026 3.414395 5.618625 3.009329 0.000000 6 N 6.192361 4.683670 5.747287 3.118033 1.348478 7 N 7.487646 4.518326 5.757473 4.808687 2.185639 8 N 2.551289 5.224847 7.397067 2.801741 4.519859 9 N 9.329232 12.572971 13.232550 9.015957 10.429877 10 C 7.357288 5.147797 5.797549 4.234682 2.076074 11 C 6.301048 3.302319 5.621490 4.130549 1.343359 12 C 3.965795 2.907139 5.890827 2.415277 1.441415 13 C 3.993302 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753637 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477733 4.997955 5.947329 18 C 2.538716 6.272165 8.767034 4.106251 5.462213 19 C 8.172785 11.462221 12.324365 7.987082 9.424551 20 C 3.975968 7.545812 9.497684 4.781327 6.237372 21 C 4.689597 8.625911 10.863470 6.114806 7.253312 22 C 6.060854 9.842610 11.677602 6.992811 8.189347 23 C 6.749918 10.109851 11.270396 6.778949 8.243013 24 C 6.283564 9.211679 9.961836 5.607197 7.366557 25 C 4.971302 7.901896 9.003829 4.474269 6.315860 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935730 30 C 6.827430 2.344307 3.601858 4.779091 4.378068 31 C 5.525195 1.356578 4.054270 3.667802 3.344509 32 H 8.274154 6.195301 6.191478 4.912752 3.114164 33 H 6.218858 2.663355 5.854350 4.667057 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126578 10.551158 6.055245 6.847566 37 H 4.412083 8.637371 11.384245 6.628001 7.490610 38 H 6.755333 10.698778 12.728235 8.018058 9.043292 39 H 7.106303 9.653167 9.809853 5.776395 7.690954 40 H 4.913046 7.292603 7.985891 3.601551 5.789157 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261584 2.556965 4.498578 5.743262 5.031814 44 H 3.697505 2.321898 6.404438 3.345359 2.051926 45 H 3.620794 3.891052 6.706746 2.572892 2.055824 46 H 4.226020 4.804993 5.412767 2.561887 5.209360 47 H 3.540337 4.577472 6.403787 3.900652 5.932791 48 H 4.648116 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796255 12.006407 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849816 0.000000 11 C 2.201876 1.317602 5.759327 11.722308 2.081982 12 C 2.438211 3.586494 3.289151 9.915016 3.465775 13 C 3.204466 4.416959 2.956866 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133934 10.287093 6.729203 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448917 8.093895 2.300771 7.744609 7.703647 18 C 5.726568 7.611445 1.376269 6.844333 7.031908 19 C 8.870098 11.088795 6.465764 1.159165 9.978318 20 C 6.204462 8.280979 2.455568 5.378261 7.499944 21 C 7.201174 9.237251 3.728508 4.819447 8.454433 22 C 7.945706 10.063163 4.866930 3.500989 9.153913 23 C 7.816399 10.028652 5.071024 2.586543 8.995754 24 C 6.908090 9.155831 4.228953 3.502546 8.103932 25 C 6.045005 8.246332 2.849687 4.821681 7.312650 26 C 3.639741 4.166816 4.413382 11.320058 4.272192 27 C 4.019912 4.535688 5.173060 11.537775 4.481422 28 C 4.987095 4.958796 6.515458 12.863243 5.143174 29 C 5.577310 5.074913 7.181752 13.920876 5.598558 30 C 5.306227 4.737842 6.659900 13.749195 5.426182 31 C 4.388554 4.271635 5.337404 12.510638 4.784013 32 H 2.094071 2.144406 6.871432 10.871462 1.077299 33 H 3.224688 2.146233 6.090820 12.475533 3.139757 34 H 3.477468 5.394076 1.976846 8.150306 4.720840 35 H 5.068260 5.872970 3.315120 10.915808 6.011621 36 H 7.335381 8.952001 3.340207 7.704442 8.568964 37 H 7.587742 9.486876 4.073725 5.620265 8.821198 38 H 8.809259 10.877784 5.824969 3.481229 9.984885 39 H 7.095688 9.354166 4.862768 3.484676 8.225567 40 H 5.515304 7.699794 2.492518 5.633741 6.776314 41 H 3.965571 4.901118 4.926609 10.764107 4.542943 42 H 6.489427 5.761337 8.250321 14.929340 6.365866 43 H 6.061409 5.212361 7.413743 14.637421 6.087069 44 H 3.281490 3.902381 3.765415 10.639952 4.106206 45 H 2.609657 4.194217 2.692451 8.935596 3.808061 46 H 5.622643 7.067053 2.926151 9.532377 6.707714 47 H 6.655161 7.842922 3.442554 10.482108 7.720816 48 H 5.889249 6.796279 4.133896 11.228953 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056511 4.643597 4.773664 3.904012 4.684169 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731200 8.840048 8.887351 8.883170 9.191981 20 C 7.543060 5.242803 5.253156 4.913393 5.438841 21 C 8.522855 6.303618 6.508271 6.130716 6.727516 22 C 9.478054 7.376858 7.568555 7.321247 7.830964 23 C 9.563532 7.551217 7.590089 7.509483 7.869123 24 C 8.703795 6.694701 6.549648 6.559682 6.806550 25 C 7.658333 5.494606 5.295487 5.201497 5.506311 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633793 2.525196 3.555856 3.570380 28 C 4.588013 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077285 2.825530 3.692174 4.707535 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922964 5.584514 5.823654 4.937167 5.689678 37 H 8.692458 6.476424 6.810667 6.305111 7.012924 38 H 10.300712 8.246719 8.533929 8.253623 8.808249 39 H 9.012208 7.143655 6.881384 7.027709 7.141120 40 H 7.121662 4.993644 4.564455 4.567913 4.731901 41 H 4.508353 3.890295 2.720842 3.782160 3.658523 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725319 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484784 7.715505 10.082915 8.017580 33 H 5.477830 7.192280 7.023135 11.447370 8.015570 34 H 2.482995 4.227703 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471762 8.679160 8.599749 13.561364 9.809289 44 H 3.046475 4.663583 4.600957 9.540932 5.745941 45 H 2.627857 3.925936 3.451820 7.858074 4.312721 46 H 2.745333 4.785568 4.143140 8.473806 5.016510 47 H 2.699556 4.527741 4.395857 9.378614 5.559734 48 H 3.427598 5.714350 5.376029 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006736 7.895915 6.684605 27 C 8.710164 9.624340 9.379917 8.153301 7.059976 28 C 10.087073 11.005995 10.743996 9.499083 8.426174 29 C 10.820703 11.836549 11.702805 10.517657 9.367346 30 C 10.277196 11.386842 11.413548 10.326478 9.094312 31 C 8.920620 10.049482 10.131257 9.093666 7.833724 32 H 8.930983 9.494548 9.221111 8.336540 7.697422 33 H 8.978467 10.029728 10.220512 9.389385 8.261639 34 H 5.155898 6.033406 5.851864 4.713770 3.531414 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094470 8.717541 7.434475 6.438742 42 H 11.895457 12.902696 12.743286 11.538722 10.407947 43 H 10.986013 12.145943 12.257740 11.220822 9.958775 44 H 6.703893 7.875574 8.210800 7.454183 6.206350 45 H 5.301623 6.350086 6.570053 5.804439 4.638528 46 H 6.367075 7.341720 7.213408 6.059454 4.839743 47 H 6.751952 7.895614 8.041565 7.077725 5.777274 48 H 7.782843 8.869983 8.853399 7.735747 6.466123 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295197 6.289738 33 H 3.372167 4.275041 4.701533 4.417233 3.537045 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321537 9.153173 10.512198 11.130710 10.464720 38 H 10.034546 10.649934 12.032412 12.830715 12.332767 39 H 8.115931 8.191262 9.489109 10.602105 10.550875 40 H 5.859788 6.114921 7.462973 8.459453 8.282719 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403124 3.497061 0.000000 36 H 7.760230 9.330552 8.029706 5.263593 5.198598 37 H 9.090255 9.370236 9.046086 5.700995 6.825397 38 H 10.980992 10.308083 10.831918 7.061992 8.935436 39 H 9.390430 8.351505 9.764908 4.975084 8.040532 40 H 7.078884 7.175781 7.736592 2.709690 5.586505 41 H 3.358034 5.072411 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190675 6.903739 5.944638 43 H 2.129093 6.970824 3.771633 6.532972 4.526657 44 H 2.967607 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352683 7.436745 6.379493 2.562867 3.053879 47 H 4.501121 8.583171 6.690104 3.850252 2.510663 48 H 3.199863 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269033 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300697 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846378 10.143846 7.368283 5.441929 42 H 10.992161 12.208864 13.901599 11.584581 9.481006 43 H 9.604302 11.088614 13.058010 11.499173 9.193482 44 H 5.524527 6.708740 8.680317 7.995863 5.790293 45 H 4.823566 5.486675 7.197594 6.331343 4.286132 46 H 5.803040 6.808355 8.363366 6.283009 3.964157 47 H 5.430688 6.943135 8.821890 7.489603 5.120648 48 H 6.718795 8.075275 9.859771 7.988833 5.621856 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769784 4.903831 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458526768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060121076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1937 186. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000067 0.000003436 0.000001027 2 9 0.000002017 0.000003021 0.000001401 3 9 -0.000001165 -0.000000811 -0.000000458 4 8 -0.000000541 -0.000000718 -0.000000335 5 7 0.000003113 -0.000000850 0.000000582 6 7 0.000002835 -0.000002252 -0.000000049 7 7 0.000004872 -0.000001762 0.000000553 8 7 -0.000001060 0.000000667 -0.000000103 9 7 -0.000003096 -0.000005431 -0.000002414 10 6 0.000003935 -0.000002919 0.000000080 11 6 0.000004124 -0.000000503 0.000000759 12 6 0.000002065 0.000000471 0.000000572 13 6 0.000000239 0.000000566 0.000000318 14 6 -0.000000602 0.000002129 0.000000485 15 6 -0.000002353 0.000002364 0.000000176 16 6 -0.000000544 0.000001902 0.000000498 17 6 -0.000000507 0.000002245 0.000000579 18 6 -0.000000938 0.000000830 -0.000000103 19 6 -0.000002295 -0.000004647 -0.000001579 20 6 -0.000001376 -0.000000558 -0.000000456 21 6 -0.000001044 -0.000000569 -0.000000359 22 6 -0.000001549 -0.000001795 -0.000000820 23 6 -0.000002309 -0.000003052 -0.000001530 24 6 -0.000002545 -0.000003092 -0.000001645 25 6 -0.000002102 -0.000001840 -0.000001088 26 6 0.000000383 0.000000842 0.000000419 27 6 -0.000000334 -0.000000136 -0.000000203 28 6 -0.000000360 0.000000188 -0.000000134 29 6 0.000000516 0.000001288 0.000000583 30 6 0.000001390 0.000002272 0.000000915 31 6 0.000001195 0.000002141 0.000000764 32 1 0.000004203 -0.000004153 -0.000000259 33 1 0.000004403 0.000000767 0.000001202 34 1 -0.000000817 -0.000000748 -0.000000407 35 1 0.000000051 0.000003163 0.000000935 36 1 -0.000000289 0.000002606 0.000000709 37 1 -0.000000386 0.000000368 0.000000015 38 1 -0.000001138 -0.000001889 -0.000000786 39 1 -0.000003132 -0.000004093 -0.000001917 40 1 -0.000002426 -0.000001798 -0.000001079 41 1 -0.000001101 -0.000001050 -0.000000531 42 1 0.000000556 0.000001449 0.000000584 43 1 0.000002036 0.000003218 0.000001434 44 1 0.000002552 0.000001514 0.000001035 45 1 0.000001876 -0.000000057 0.000000411 46 1 -0.000002984 0.000001309 -0.000000296 47 1 -0.000002957 0.000003394 0.000000321 48 1 -0.000002344 0.000002571 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000050 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= -5.41D-11 DEPred=-1.47D-12 R= 3.69D+01 Trust test= 3.69D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.38311565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000061 0.000004 NO Predicted change in Energy=-3.142780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901341 8.099887 6.702107 2 9 0 -1.709386 11.024726 3.033155 3 9 0 2.316075 9.186778 -0.079981 4 8 0 1.179741 8.318101 4.482440 5 7 0 1.080694 11.283640 4.984210 6 7 0 2.361020 11.070278 5.349775 7 7 0 2.169838 13.016228 4.216796 8 7 0 -0.477956 7.325371 6.511304 9 7 0 3.571143 4.011248 12.033574 10 6 0 2.970044 12.136275 4.868228 11 6 0 0.988172 12.440474 4.307608 12 6 0 0.046243 10.312505 5.238146 13 6 0 0.063990 9.133636 4.235436 14 6 0 -1.255435 8.315255 4.392889 15 6 0 -1.255298 7.085035 3.484861 16 6 0 -1.424477 7.891945 5.821398 17 6 0 -2.169772 7.374190 8.069804 18 6 0 -0.875840 7.028311 7.794877 19 6 0 2.817520 4.523186 11.316892 20 6 0 0.070065 6.386974 8.713324 21 6 0 -0.202948 6.285402 10.081259 22 6 0 0.691551 5.673604 10.937464 23 6 0 1.888497 5.153197 10.435182 24 6 0 2.174725 5.253134 9.071217 25 6 0 1.270521 5.864638 8.222973 26 6 0 0.188454 9.632097 2.808214 27 6 0 1.219098 9.180648 1.990412 28 6 0 1.312098 9.638365 0.689200 29 6 0 0.412589 10.539303 0.150871 30 6 0 -0.617437 11.000272 0.958831 31 6 0 -0.707427 10.540665 2.257226 32 1 0 4.028772 12.286960 4.998469 33 1 0 0.053846 12.812383 3.921267 34 1 0 1.008405 7.866732 5.325737 35 1 0 -2.084546 8.968625 4.122032 36 1 0 -2.727037 7.230088 8.979003 37 1 0 -1.115686 6.699253 10.485779 38 1 0 0.474593 5.601440 11.993176 39 1 0 3.099606 4.850554 8.684518 40 1 0 1.485413 5.937050 7.167358 41 1 0 1.940677 8.479227 2.377272 42 1 0 0.521439 10.872211 -0.870354 43 1 0 -1.345860 11.710532 0.596850 44 1 0 -0.908417 10.830197 5.203826 45 1 0 0.195504 9.918164 6.240521 46 1 0 -0.401490 6.452384 3.719495 47 1 0 -2.168060 6.508975 3.625471 48 1 0 -1.191278 7.382872 2.439846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841140 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650781 4.215839 4.781374 0.000000 5 N 5.379968 3.414411 5.618632 3.009320 0.000000 6 N 6.192290 4.683696 5.747333 3.118039 1.348478 7 N 7.487592 4.518348 5.757462 4.808665 2.185640 8 N 2.551289 5.224860 7.397058 2.801742 4.519878 9 N 9.329232 12.573003 13.232517 9.015953 10.429935 10 C 7.357221 5.147826 5.797585 4.234676 2.076074 11 C 6.301002 3.302332 5.621459 4.130523 1.343360 12 C 3.965742 2.907142 5.890829 2.415275 1.441415 13 C 3.993281 2.857720 4.868011 1.403926 2.493365 14 C 2.843920 3.065319 5.789801 2.436823 3.823411 15 C 3.753672 3.991416 5.466271 2.906034 5.033209 16 C 1.732055 4.203544 7.105954 2.959116 4.298879 17 C 1.712432 6.237483 9.477726 4.997938 5.947287 18 C 2.538715 6.272171 8.767022 4.106240 5.462207 19 C 8.172784 11.462250 12.324335 7.987079 9.424603 20 C 3.975968 7.545827 9.497666 4.781319 6.237387 21 C 4.689600 8.625909 10.863436 6.114774 7.253277 22 C 6.060856 9.842616 11.677566 6.992783 8.189332 23 C 6.749917 10.109877 11.270370 6.778944 8.243055 24 C 6.283561 9.211720 9.961824 5.607217 7.366650 25 C 4.971298 7.901934 9.003823 4.474294 6.315948 26 C 5.201625 2.364701 3.614795 2.347822 2.873787 27 C 6.351860 3.614410 2.343058 2.637374 3.661223 28 C 7.501669 4.067615 1.342959 4.018618 4.605170 29 C 7.736380 3.611922 2.346460 4.927956 4.935743 30 C 6.827420 2.344307 3.601858 4.779091 4.378084 31 C 5.525181 1.356578 4.054270 3.667802 3.344523 32 H 8.274082 6.195334 6.191536 4.912750 3.114164 33 H 6.218828 2.663353 5.854287 4.667025 2.126340 34 H 4.151490 4.755548 5.716144 0.971719 3.434694 35 H 2.842296 2.356681 6.088510 3.347931 4.015145 36 H 2.443601 7.126569 10.551151 6.055225 6.847515 37 H 4.412088 8.637349 11.384201 6.627951 7.490524 38 H 6.755338 10.698774 12.728190 8.018019 9.043249 39 H 7.106299 9.653222 9.809852 5.776437 7.691090 40 H 4.913038 7.292656 7.985903 3.601614 5.789297 41 H 6.503325 4.498079 2.584500 2.244264 3.924338 42 H 8.760330 4.498581 2.585748 5.967349 5.895588 43 H 7.261573 2.556965 4.498578 5.743262 5.031832 44 H 3.697456 2.321897 6.404435 3.345359 2.051927 45 H 3.620723 3.891051 6.706750 2.572892 2.055822 46 H 4.226050 4.804993 5.412770 2.561889 5.209358 47 H 3.540394 4.577469 6.403785 3.900654 5.932790 48 H 4.648150 3.726064 4.680291 3.266278 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682921 0.000000 9 N 9.796299 12.006471 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849865 0.000000 11 C 2.201876 1.317602 5.759347 11.722377 2.081982 12 C 2.438211 3.586493 3.289177 9.915069 3.465775 13 C 3.204478 4.416952 2.956874 9.967444 4.226278 14 C 4.645915 5.819163 2.464148 10.010016 5.716714 15 C 5.695421 6.888131 3.133908 10.287041 6.729210 16 C 4.965301 6.461588 1.301107 8.866068 6.183421 17 C 6.448852 8.093854 2.300771 7.744609 7.703587 18 C 5.726542 7.611437 1.376269 6.844332 7.031885 19 C 8.870134 11.088850 6.465762 1.159165 9.978359 20 C 6.204455 8.280991 2.455567 5.378260 7.499940 21 C 7.201104 9.237210 3.728504 4.819448 8.454365 22 C 7.945658 10.063142 4.866926 3.500991 9.153866 23 C 7.816424 10.028695 5.071021 2.586543 8.995782 24 C 6.908183 9.155930 4.228952 3.502546 8.104029 25 C 6.045092 8.246421 2.849688 4.821681 7.312737 26 C 3.639772 4.166814 4.413384 11.320062 4.272215 27 C 4.019951 4.535677 5.173056 11.537761 4.481448 28 C 4.987141 4.958791 6.515453 12.863225 5.143211 29 C 5.577357 5.074921 7.181750 13.920869 5.598603 30 C 5.306269 4.737860 6.659903 13.749204 5.426225 31 C 4.388590 4.271649 5.337411 12.510653 4.784047 32 H 2.094071 2.144407 6.871437 10.871501 1.077299 33 H 3.224689 2.146232 6.090846 12.475611 3.139757 34 H 3.477477 5.394069 1.976844 8.150305 4.720841 35 H 5.068269 5.872977 3.315122 10.915810 6.011631 36 H 7.335303 8.951950 3.340207 7.704441 8.568890 37 H 7.587613 9.486780 4.073718 5.620268 8.821070 38 H 8.809175 10.877731 5.824965 3.481230 9.984800 39 H 7.095843 9.354316 4.862770 3.484675 8.225727 40 H 5.515462 7.699936 2.492521 5.633742 6.776469 41 H 3.965603 4.901096 4.926600 10.764081 4.542957 42 H 6.489476 5.761348 8.250318 14.929330 6.365914 43 H 6.061450 5.212388 7.413748 14.637437 6.087115 44 H 3.281487 3.902386 3.765448 10.640018 4.106206 45 H 2.609647 4.194218 2.692480 8.935662 3.808055 46 H 5.622652 7.067042 2.926115 9.532307 6.707716 47 H 6.655169 7.842918 3.442526 10.482046 7.720821 48 H 5.889267 6.796275 4.133873 11.228897 6.768197 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434312 1.547732 0.000000 14 C 4.696645 2.529394 1.560583 0.000000 15 C 5.864367 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477727 17 C 7.056483 4.643566 4.773649 3.904014 4.684184 18 C 6.702768 4.262985 4.240908 3.657027 4.327060 19 C 10.731263 8.840098 8.887362 8.883162 9.191933 20 C 7.543083 5.242825 5.253158 4.913388 5.438815 21 C 8.522835 6.303602 6.508252 6.130709 6.727505 22 C 9.478053 7.376859 7.568542 7.321239 7.830942 23 C 9.563584 7.551260 7.590097 7.509476 7.869079 24 C 8.703892 6.694782 6.549678 6.559675 6.806489 25 C 7.658421 5.494685 5.295518 5.201492 5.506254 26 C 3.282486 2.527400 1.516877 2.515965 3.004962 27 C 4.006144 3.633794 2.525196 3.555856 3.570380 28 C 4.587987 4.769671 3.793193 4.696824 4.574575 29 C 4.606974 5.105488 4.333715 5.071825 5.082254 30 C 3.983274 4.384750 3.832077 4.405577 4.702848 31 C 3.269312 3.083174 2.547181 3.132701 3.707915 32 H 3.121875 4.451568 5.123005 6.638073 7.567856 33 H 1.077285 2.825530 3.692152 4.707526 5.891250 34 H 4.685734 2.629682 1.919823 2.489247 3.020634 35 H 4.640018 2.755356 2.157845 1.089807 2.154426 36 H 7.922930 5.584477 5.823637 4.937169 5.689697 37 H 8.692389 6.476366 6.810628 6.305102 7.012929 38 H 10.300684 8.246699 8.533905 8.253615 8.808235 39 H 9.012345 7.143767 6.881431 7.027704 7.141046 40 H 7.121793 4.993764 4.564513 4.567909 4.731824 41 H 4.508319 3.890294 2.720842 3.782160 3.658523 42 H 5.430339 6.152468 5.413039 6.115311 6.038825 43 H 4.444125 5.043220 4.676257 5.093721 5.453810 44 H 2.644475 1.086535 2.182126 2.665141 4.135385 45 H 3.275137 1.087446 2.157116 2.843991 4.210120 46 H 6.175294 4.172205 2.769834 2.157074 1.088250 47 H 6.753502 4.687291 3.498992 2.164361 1.088462 48 H 5.815314 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016589 2.496445 3.708830 1.398606 22 C 5.964289 4.393477 3.764014 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520770 4.937243 3.753165 2.447257 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192229 5.725315 10.266964 6.739077 27 C 4.829668 7.190740 6.535529 10.546569 7.370375 28 C 6.072749 8.468956 7.879727 11.890298 8.746471 29 C 6.522131 8.910445 8.509873 12.909584 9.522329 30 C 5.827312 8.131676 7.910422 12.690193 9.049162 31 C 4.498133 6.778723 6.559770 11.432972 7.716142 32 H 7.052042 8.484714 7.715473 10.082945 8.017565 33 H 5.477832 7.192272 7.023152 11.447442 8.015607 34 H 2.482988 4.227684 3.217139 7.095501 3.813911 35 H 2.117256 4.258449 4.326151 9.775387 5.690978 36 H 3.479251 1.076081 2.206761 6.598118 2.933463 37 H 4.824347 2.720951 2.721536 4.571228 2.155254 38 H 6.851550 5.052540 4.635229 2.666327 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396989 40 H 3.755088 4.029908 2.675845 4.581719 2.143747 41 H 4.850893 7.107871 6.276016 9.815086 6.929810 42 H 7.579454 9.970216 9.581972 13.932375 10.590939 43 H 6.471761 8.679156 8.599751 13.561378 9.809295 44 H 3.046479 4.663564 4.600972 9.540994 5.745975 45 H 2.627844 3.925889 3.451818 7.858135 4.312747 46 H 2.745329 4.785576 4.143119 8.473740 5.016470 47 H 2.699558 4.527769 4.395849 9.378556 5.559706 48 H 3.427598 5.714364 5.376018 10.151365 6.476058 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781923 2.420636 1.397253 0.000000 25 C 2.408605 2.782114 2.404561 1.382404 0.000000 26 C 8.015656 9.055798 9.006738 7.895936 6.684626 27 C 8.710136 9.624313 9.379903 8.153305 7.059984 28 C 10.087046 11.005967 10.743981 9.499083 8.426178 29 C 10.820682 11.836529 11.702798 10.517665 9.367356 30 C 10.277183 11.386832 11.413554 10.326498 9.094332 31 C 8.920608 10.049475 10.131268 9.093694 7.833750 32 H 8.930897 9.494482 9.221128 8.336635 7.697506 33 H 8.978470 10.029748 10.220575 9.389481 8.261727 34 H 5.155868 6.033381 5.851860 4.713791 3.531439 35 H 6.800918 8.063125 8.378450 7.512702 6.140759 36 H 2.911773 4.236149 5.266601 5.286220 4.291445 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140630 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398809 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292129 9.094433 8.717517 7.434471 6.438742 42 H 11.895435 12.902675 12.743277 11.538727 10.407954 43 H 10.986005 12.145939 12.257752 11.220847 9.958799 44 H 6.703894 7.875592 8.210854 7.454268 6.206431 45 H 5.301602 6.350088 6.570107 5.804538 4.638625 46 H 6.367051 7.341683 7.213347 6.059374 4.839667 47 H 6.751951 7.895597 8.041514 7.077645 5.777199 48 H 7.782829 8.869958 8.853353 7.735686 6.466068 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156895 5.156729 5.741531 6.295259 6.289793 33 H 3.372125 4.274987 4.701473 4.417179 3.537003 34 H 3.182256 3.590983 4.972764 5.854644 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235217 8.259362 9.530752 9.937004 9.109767 37 H 8.321500 9.153131 10.512159 11.130675 10.464691 38 H 10.034521 10.649897 12.032375 12.830687 12.332749 39 H 8.115966 8.191281 9.489121 10.602125 10.550909 40 H 5.859831 6.114951 7.462996 8.459478 8.282754 41 H 2.141286 1.078114 2.142032 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192059 5.170397 5.230873 4.258354 45 H 3.444216 4.433408 5.669413 6.125094 5.452347 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996868 4.613469 5.525058 5.914063 5.448592 48 H 2.664276 3.040379 3.797223 4.216023 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744175 0.000000 33 H 2.917066 4.151683 0.000000 34 H 4.416985 5.363594 5.229071 0.000000 35 H 2.800940 7.010860 4.403124 3.497058 0.000000 36 H 7.760221 9.330464 8.029696 5.263572 5.198603 37 H 9.090226 9.370085 9.046048 5.700948 6.825395 38 H 10.980977 10.307973 10.831918 7.061958 8.935437 39 H 9.390471 8.351673 9.765036 4.975125 8.040536 40 H 7.078928 7.175940 7.736711 2.709757 5.586508 41 H 3.358034 5.072440 4.971951 3.152416 4.414308 42 H 3.376654 6.981833 5.190621 6.903737 5.944638 43 H 2.129092 6.970882 3.771605 6.532973 4.526657 44 H 2.967605 5.151715 2.549504 3.531457 2.453367 45 H 4.131518 4.674167 3.711538 2.388726 3.253959 46 H 4.352685 7.436752 6.379469 2.562849 3.053879 47 H 4.501118 8.583179 6.690090 3.850238 2.510662 48 H 3.199862 7.605627 5.764073 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269056 0.000000 38 H 4.689155 2.450801 0.000000 39 H 6.300688 4.942764 4.289725 0.000000 40 H 4.764319 4.284692 4.941954 2.467360 0.000000 41 H 8.181122 8.846330 10.143800 7.368293 5.441953 42 H 10.992156 12.208830 13.901570 11.584597 9.481028 43 H 9.604297 11.088590 13.057998 11.499211 9.193519 44 H 5.524501 6.708702 8.680316 7.995973 5.790403 45 H 4.823512 5.486603 7.197571 6.331477 4.286276 46 H 5.803052 6.808350 8.363338 6.282913 3.964055 47 H 5.430723 6.943164 8.821889 7.489501 5.120540 48 H 6.718815 8.075277 9.859754 7.988758 5.621783 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240346 4.710688 0.000000 45 H 4.476703 7.181991 6.118776 1.767818 0.000000 46 H 3.375708 6.438430 6.187962 4.650318 4.327078 47 H 4.724576 6.817894 6.074929 4.769786 4.903824 48 H 3.318893 5.105518 4.706291 4.427601 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457928548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059522804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000017 0.000026 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2565 2453. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000135 0.000003292 0.000000848 2 9 0.000002201 0.000003001 0.000001225 3 9 -0.000000954 -0.000000877 -0.000000647 4 8 -0.000000830 -0.000000627 -0.000000420 5 7 0.000003371 -0.000000465 -0.000000111 6 7 0.000002951 -0.000002267 0.000000342 7 7 0.000004723 -0.000001819 0.000000410 8 7 -0.000001136 0.000000633 0.000000272 9 7 -0.000002830 -0.000005563 -0.000002112 10 6 0.000004050 -0.000003206 -0.000000030 11 6 0.000003976 0.000000023 0.000001381 12 6 0.000001789 0.000000033 0.000000539 13 6 0.000000552 0.000000675 -0.000000058 14 6 -0.000000796 0.000001978 0.000000490 15 6 -0.000002213 0.000002424 0.000000177 16 6 -0.000000418 0.000002070 0.000000199 17 6 -0.000000275 0.000002165 0.000000545 18 6 -0.000000814 0.000000630 0.000000108 19 6 -0.000002958 -0.000004233 -0.000002278 20 6 -0.000001271 -0.000000587 -0.000000417 21 6 -0.000000979 -0.000000609 -0.000000791 22 6 -0.000001209 -0.000001982 -0.000000933 23 6 -0.000002204 -0.000003125 -0.000001407 24 6 -0.000002463 -0.000003154 -0.000001214 25 6 -0.000002523 -0.000001601 -0.000000843 26 6 0.000000354 0.000000936 0.000000180 27 6 -0.000000597 0.000000051 -0.000000111 28 6 -0.000000348 -0.000000070 0.000000513 29 6 0.000000501 0.000001410 0.000000277 30 6 0.000001252 0.000002339 0.000000966 31 6 0.000001300 0.000001859 0.000001409 32 1 0.000004189 -0.000004125 -0.000000302 33 1 0.000004438 0.000000510 0.000001231 34 1 -0.000000769 -0.000000783 -0.000000320 35 1 0.000000095 0.000003203 0.000000982 36 1 -0.000000303 0.000002708 0.000000667 37 1 -0.000000398 0.000000311 0.000000018 38 1 -0.000001140 -0.000001910 -0.000000860 39 1 -0.000003207 -0.000004017 -0.000001888 40 1 -0.000002390 -0.000001771 -0.000001070 41 1 -0.000001110 -0.000001037 -0.000000672 42 1 0.000000534 0.000001500 0.000000500 43 1 0.000002016 0.000003276 0.000001374 44 1 0.000002590 0.000001528 0.000000995 45 1 0.000001896 0.000000044 0.000000488 46 1 -0.000003052 0.000001307 -0.000000299 47 1 -0.000003033 0.000003308 0.000000308 48 1 -0.000002420 0.000002614 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005563 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000107 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= 1.30D-10 DEPred=-3.14D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.67882704D-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: 0.34601 0.65399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69736 -0.00000 -0.00000 0.00000 -0.00000 2.69736 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09802 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 -0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.286196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099845 6.702090 2 9 0 -1.709371 11.024743 3.033178 3 9 0 2.316051 9.186776 -0.079998 4 8 0 1.179735 8.318074 4.482422 5 7 0 1.080719 11.283618 4.984207 6 7 0 2.361051 11.070238 5.349735 7 7 0 2.169857 13.016213 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571153 4.011308 12.033605 10 6 0 2.970073 12.136240 4.868194 11 6 0 0.988188 12.440468 4.307633 12 6 0 0.046265 10.312487 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315257 4.392887 15 6 0 -1.255324 7.085043 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169788 7.374152 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817527 4.523233 11.316915 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202978 6.285363 10.081252 22 6 0 0.691525 5.673580 10.937464 23 6 0 1.888500 5.153227 10.435198 24 6 0 2.174755 5.253203 9.071241 25 6 0 1.270546 5.864693 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180641 1.990401 28 6 0 1.312083 9.638368 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000294 0.958846 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028806 12.286913 4.998409 33 1 0 0.053855 12.812392 3.921323 34 1 0 1.008404 7.866713 5.325723 35 1 0 -2.084546 8.968637 4.122040 36 1 0 -2.727059 7.230038 8.978982 37 1 0 -1.115741 6.699170 10.485762 38 1 0 0.474545 5.601384 11.993170 39 1 0 3.099658 4.850666 8.684554 40 1 0 1.485460 5.937134 7.167382 41 1 0 1.940661 8.479209 2.377250 42 1 0 0.521428 10.872236 -0.870348 43 1 0 -1.345852 11.710565 0.596875 44 1 0 -0.908392 10.830186 5.203843 45 1 0 0.195534 9.918140 6.240521 46 1 0 -0.401520 6.452382 3.719472 47 1 0 -2.168091 6.508992 3.625463 48 1 0 -1.191310 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841154 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380006 3.414400 5.618627 3.009326 0.000000 6 N 6.192337 4.683678 5.747300 3.118036 1.348478 7 N 7.487627 4.518333 5.757469 4.808681 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572982 13.232541 9.015957 10.429898 10 C 7.357265 5.147806 5.797559 4.234681 2.076074 11 C 6.301031 3.302324 5.621481 4.130542 1.343359 12 C 3.965776 2.907141 5.890827 2.415276 1.441415 13 C 3.993295 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959117 4.298884 17 C 1.712432 6.237487 9.477731 4.997949 5.947314 18 C 2.538716 6.272166 8.767031 4.106247 5.462210 19 C 8.172785 11.462231 12.324356 7.987082 9.424570 20 C 3.975968 7.545817 9.497679 4.781324 6.237377 21 C 4.689598 8.625908 10.863458 6.114794 7.253296 22 C 6.060854 9.842611 11.677590 6.992801 8.189339 23 C 6.749917 10.109860 11.270389 6.778948 8.243028 24 C 6.283563 9.211694 9.961834 5.607206 7.366592 25 C 4.971300 7.901910 9.003829 4.474279 6.315893 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614410 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827426 2.344307 3.601858 4.779091 4.378073 31 C 5.525190 1.356578 4.054270 3.667802 3.344513 32 H 8.274129 6.195311 6.191494 4.912752 3.114164 33 H 6.218846 2.663355 5.854331 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551156 6.055238 6.847548 37 H 4.412085 8.637360 11.384229 6.627982 7.490575 38 H 6.755335 10.698774 12.728219 8.018044 9.043273 39 H 7.106301 9.653188 9.809856 5.776412 7.691006 40 H 4.913042 7.292623 7.985899 3.601576 5.789211 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895579 43 H 7.261580 2.556965 4.498578 5.743262 5.031820 44 H 3.697487 2.321898 6.404437 3.345359 2.051927 45 H 3.620770 3.891052 6.706747 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561888 5.209360 47 H 3.540357 4.577470 6.403788 3.900653 5.932791 48 H 4.648128 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682911 0.000000 9 N 9.796272 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849835 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289159 9.915034 3.465775 13 C 3.204470 4.416957 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183428 17 C 6.448895 8.093880 2.300771 7.744609 7.703627 18 C 5.726560 7.611441 1.376269 6.844333 7.031900 19 C 8.870112 11.088815 6.465764 1.159165 9.978334 20 C 6.204460 8.280983 2.455568 5.378261 7.499943 21 C 7.201148 9.237234 3.728506 4.819447 8.454407 22 C 7.945688 10.063153 4.866929 3.500990 9.153895 23 C 7.816409 10.028667 5.071023 2.586543 8.995765 24 C 6.908126 9.155869 4.228953 3.502546 8.103970 25 C 6.045039 8.246366 2.849688 4.821681 7.312684 26 C 3.639750 4.166816 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173059 11.537771 4.481429 28 C 4.987108 4.958795 6.515457 12.863238 5.143185 29 C 5.577324 5.074915 7.181752 13.920875 5.598571 30 C 5.306240 4.737848 6.659901 13.749199 5.426194 31 C 4.388565 4.271640 5.337407 12.510644 4.784024 32 H 2.094071 2.144406 6.871434 10.871479 1.077299 33 H 3.224688 2.146233 6.090828 12.475559 3.139757 34 H 3.477471 5.394075 1.976845 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335355 8.951982 3.340207 7.704441 8.568938 37 H 7.587693 9.486836 4.073722 5.620266 8.821149 38 H 8.809227 10.877761 5.824967 3.481229 9.984852 39 H 7.095748 9.354224 4.862769 3.484676 8.225630 40 H 5.515365 7.699850 2.492520 5.633742 6.776375 41 H 3.965581 4.901111 4.926607 10.764100 4.542947 42 H 6.489441 5.761340 8.250320 14.929338 6.365880 43 H 6.061421 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765425 10.639975 4.106206 45 H 2.609654 4.194217 2.692460 8.935619 3.808059 46 H 5.622647 7.067051 2.926140 9.532355 6.707715 47 H 6.655164 7.842921 3.442545 10.482089 7.720818 48 H 5.889255 6.796278 4.133888 11.228935 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056500 4.643585 4.773659 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731222 8.840065 8.887355 8.883168 9.191966 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522844 6.303610 6.508263 6.130713 6.727513 22 C 9.478050 7.376856 7.568550 7.321244 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869109 24 C 8.703831 6.694730 6.549660 6.559680 6.806529 25 C 7.658366 5.494635 5.295499 5.201496 5.506292 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793193 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692167 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922950 5.584500 5.823648 4.937168 5.689685 37 H 8.692427 6.476399 6.810651 6.305107 7.012927 38 H 10.300697 8.246709 8.533919 8.253620 8.808246 39 H 9.012261 7.143697 6.881402 7.027708 7.141095 40 H 7.121713 4.993689 4.564478 4.567913 4.731874 41 H 4.508343 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447257 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468962 7.879733 11.890310 8.746479 29 C 6.522132 8.910449 8.509877 12.909590 9.522333 30 C 5.827313 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432964 7.716138 32 H 7.052052 8.484760 7.715495 10.082928 8.017576 33 H 5.477830 7.192275 7.023139 11.447394 8.015581 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775386 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679158 8.599750 13.561369 9.809291 44 H 3.046476 4.663575 4.600961 9.540953 5.745951 45 H 2.627852 3.925919 3.451819 7.858095 4.312729 46 H 2.745332 4.785571 4.143133 8.473785 5.016497 47 H 2.699557 4.527752 4.395855 9.378596 5.559726 48 H 3.427598 5.714355 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015668 9.055807 9.006737 7.895924 6.684614 27 C 8.710154 9.624331 9.379913 8.153304 7.059981 28 C 10.087063 11.005985 10.743992 9.499085 8.426177 29 C 10.820695 11.836541 11.702803 10.517662 9.367352 30 C 10.277190 11.386838 11.413551 10.326487 9.094320 31 C 8.920614 10.049478 10.131261 9.093677 7.833734 32 H 8.930951 9.494524 9.221119 8.336578 7.697456 33 H 8.978463 10.029731 10.220533 9.389420 8.261671 34 H 5.155887 6.033397 5.851863 4.713779 3.531424 35 H 6.800916 8.063124 8.378449 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292153 9.094458 8.717534 7.434476 6.438745 42 H 11.895449 12.902688 12.743284 11.538726 10.407952 43 H 10.986009 12.145941 12.257745 11.220832 9.958785 44 H 6.703890 7.875578 8.210818 7.454213 6.206379 45 H 5.301613 6.350084 6.570071 5.804475 4.638563 46 H 6.367069 7.341709 7.213388 6.059427 4.839717 47 H 6.751954 7.895610 8.041549 7.077698 5.777248 48 H 7.782839 8.869975 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741491 6.295215 6.289754 33 H 3.372154 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321522 9.153157 10.512183 11.130696 10.464707 38 H 10.034536 10.649921 12.032398 12.830704 12.332759 39 H 8.115946 8.191272 9.489116 10.602115 10.550890 40 H 5.859806 6.114935 7.462984 8.459465 8.282734 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917090 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760226 9.330522 8.029699 5.263586 5.198599 37 H 9.090242 9.370179 9.046065 5.700977 6.825395 38 H 10.980985 10.308042 10.831912 7.061980 8.935436 39 H 9.390447 8.351572 9.764957 4.975101 8.040534 40 H 7.078902 7.175844 7.736638 2.709716 5.586507 41 H 3.358034 5.072419 4.971989 3.152420 4.414308 42 H 3.376654 6.981785 5.190659 6.903739 5.944638 43 H 2.129093 6.970841 3.771625 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253963 46 H 4.352684 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510662 48 H 3.199862 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143830 7.368290 5.441941 42 H 10.992159 12.208850 13.901588 11.584590 9.481017 43 H 9.604299 11.088603 13.058004 11.499189 9.193498 44 H 5.524516 6.708722 8.680313 7.995904 5.790334 45 H 4.823547 5.486645 7.197582 6.331392 4.286186 46 H 5.803044 6.808355 8.363359 6.282976 3.964122 47 H 5.430701 6.943148 8.821892 7.489568 5.120610 48 H 6.718802 8.075276 9.859766 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458109656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059703954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000015 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2390 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3100 1480. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000095 0.000003417 0.000000977 2 9 0.000002070 0.000003017 0.000001357 3 9 -0.000001094 -0.000000839 -0.000000522 4 8 -0.000000607 -0.000000723 -0.000000356 5 7 0.000002972 -0.000000747 0.000000388 6 7 0.000002915 -0.000002300 0.000000071 7 7 0.000004804 -0.000001822 0.000000538 8 7 -0.000001083 0.000000637 0.000000015 9 7 -0.000002940 -0.000005529 -0.000002262 10 6 0.000004019 -0.000002871 0.000000016 11 6 0.000004138 -0.000000414 0.000000888 12 6 0.000001928 0.000000347 0.000000571 13 6 0.000000328 0.000000732 0.000000244 14 6 -0.000000607 0.000002093 0.000000474 15 6 -0.000002308 0.000002354 0.000000154 16 6 -0.000000556 0.000001957 0.000000416 17 6 -0.000000365 0.000002194 0.000000559 18 6 -0.000000945 0.000000787 0.000000007 19 6 -0.000002787 -0.000004320 -0.000002055 20 6 -0.000001357 -0.000000545 -0.000000516 21 6 -0.000000970 -0.000000626 -0.000000395 22 6 -0.000001328 -0.000001904 -0.000000891 23 6 -0.000002207 -0.000003124 -0.000001377 24 6 -0.000002568 -0.000003108 -0.000001415 25 6 -0.000002150 -0.000001821 -0.000000985 26 6 0.000000319 0.000000904 0.000000347 27 6 -0.000000451 -0.000000081 -0.000000119 28 6 -0.000000395 0.000000170 -0.000000027 29 6 0.000000520 0.000001311 0.000000511 30 6 0.000001356 0.000002269 0.000000989 31 6 0.000001326 0.000001994 0.000000902 32 1 0.000004196 -0.000004157 -0.000000266 33 1 0.000004459 0.000000696 0.000001233 34 1 -0.000000791 -0.000000755 -0.000000394 35 1 0.000000052 0.000003163 0.000000955 36 1 -0.000000304 0.000002632 0.000000701 37 1 -0.000000409 0.000000362 0.000000019 38 1 -0.000001147 -0.000001878 -0.000000867 39 1 -0.000003182 -0.000004056 -0.000001917 40 1 -0.000002414 -0.000001792 -0.000001080 41 1 -0.000001088 -0.000001056 -0.000000564 42 1 0.000000551 0.000001458 0.000000573 43 1 0.000002025 0.000003237 0.000001412 44 1 0.000002644 0.000001492 0.000001036 45 1 0.000001888 -0.000000022 0.000000396 46 1 -0.000003018 0.000001326 -0.000000300 47 1 -0.000002977 0.000003371 0.000000321 48 1 -0.000002365 0.000002572 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005529 RMS 0.000001875 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 0.000000025 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= -6.09D-11 DEPred=-6.29D-11 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.47689561D-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: 0.85047 0.14953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.975890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099851 6.702092 2 9 0 -1.709373 11.024740 3.033175 3 9 0 2.316054 9.186778 -0.079997 4 8 0 1.179736 8.318078 4.482424 5 7 0 1.080715 11.283621 4.984207 6 7 0 2.361047 11.070244 5.349741 7 7 0 2.169854 13.016216 4.216801 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571150 4.011299 12.033602 10 6 0 2.970069 12.136245 4.868199 11 6 0 0.988186 12.440469 4.307631 12 6 0 0.046262 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235432 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255320 7.085041 3.484851 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169786 7.374157 8.069791 18 6 0 -0.875846 7.028300 7.794873 19 6 0 2.817525 4.523226 11.316913 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202973 6.285370 10.081253 22 6 0 0.691529 5.673585 10.937464 23 6 0 1.888499 5.153223 10.435196 24 6 0 2.174749 5.253191 9.071238 25 6 0 1.270542 5.864683 8.222988 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219088 9.180643 1.990402 28 6 0 1.312085 9.638368 0.689193 29 6 0 0.412581 10.539319 0.150876 30 6 0 -0.617436 11.000291 0.958844 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028801 12.286920 4.998417 33 1 0 0.053853 12.812390 3.921316 34 1 0 1.008405 7.866715 5.325724 35 1 0 -2.084545 8.968635 4.122039 36 1 0 -2.727055 7.230045 8.978984 37 1 0 -1.115731 6.699186 10.485765 38 1 0 0.474553 5.601396 11.993171 39 1 0 3.099649 4.850646 8.684550 40 1 0 1.485452 5.937118 7.167379 41 1 0 1.940663 8.479212 2.377252 42 1 0 0.521428 10.872233 -0.870348 43 1 0 -1.345854 11.710561 0.596872 44 1 0 -0.908396 10.830186 5.203841 45 1 0 0.195530 9.918143 6.240521 46 1 0 -0.401515 6.452382 3.719474 47 1 0 -2.168086 6.508989 3.625464 48 1 0 -1.191305 7.382886 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380000 3.414401 5.618628 3.009326 0.000000 6 N 6.192330 4.683681 5.747305 3.118037 1.348478 7 N 7.487621 4.518335 5.757468 4.808679 2.185640 8 N 2.551289 5.224852 7.397064 2.801742 4.519867 9 N 9.329232 12.572985 13.232540 9.015957 10.429904 10 C 7.357259 5.147808 5.797562 4.234680 2.076074 11 C 6.301026 3.302325 5.621478 4.130539 1.343359 12 C 3.965771 2.907141 5.890828 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947309 18 C 2.538716 6.272166 8.767030 4.106247 5.462210 19 C 8.172784 11.462234 12.324355 7.987083 9.424575 20 C 3.975968 7.545817 9.497678 4.781324 6.237378 21 C 4.689598 8.625907 10.863455 6.114791 7.253292 22 C 6.060854 9.842610 11.677587 6.992799 8.189337 23 C 6.749917 10.109862 11.270388 6.778949 8.243032 24 C 6.283562 9.211699 9.961836 5.607209 7.366602 25 C 4.971299 7.901914 9.003830 4.474283 6.315903 26 C 5.201632 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378075 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274123 6.195314 6.191500 4.912752 3.114164 33 H 6.218842 2.663354 5.854325 4.667044 2.126339 34 H 4.151501 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055236 6.847542 37 H 4.412085 8.637356 11.384225 6.627977 7.490564 38 H 6.755335 10.698772 12.728216 8.018040 9.043268 39 H 7.106301 9.653195 9.809859 5.776418 7.691021 40 H 4.913041 7.292629 7.985902 3.601585 5.789227 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895580 43 H 7.261578 2.556965 4.498578 5.743262 5.031821 44 H 3.697482 2.321897 6.404436 3.345359 2.051927 45 H 3.620763 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412770 2.561888 5.209360 47 H 3.540362 4.577470 6.403788 3.900653 5.932791 48 H 4.648130 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682913 0.000000 9 N 9.796277 12.006437 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849841 0.000000 11 C 2.201876 1.317602 5.759336 11.722339 2.081982 12 C 2.438211 3.586493 3.289161 9.915039 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695416 6.888134 3.133924 10.287071 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183427 17 C 6.448889 8.093876 2.300771 7.744608 7.703621 18 C 5.726557 7.611441 1.376269 6.844332 7.031898 19 C 8.870116 11.088821 6.465763 1.159165 9.978339 20 C 6.204460 8.280984 2.455567 5.378260 7.499943 21 C 7.201140 9.237229 3.728506 4.819447 8.454399 22 C 7.945682 10.063150 4.866928 3.500990 9.153890 23 C 7.816412 10.028672 5.071023 2.586543 8.995768 24 C 6.908137 9.155880 4.228953 3.502546 8.103981 25 C 6.045049 8.246376 2.849688 4.821681 7.312694 26 C 3.639754 4.166815 4.413383 11.320062 4.272201 27 C 4.019928 4.535684 5.173059 11.537772 4.481432 28 C 4.987113 4.958794 6.515457 12.863238 5.143189 29 C 5.577329 5.074916 7.181752 13.920876 5.598576 30 C 5.306244 4.737849 6.659901 13.749200 5.426199 31 C 4.388568 4.271641 5.337407 12.510646 4.784027 32 H 2.094071 2.144407 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090830 12.475567 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335347 8.951976 3.340207 7.704440 8.568931 37 H 7.587679 9.486825 4.073721 5.620266 8.821135 38 H 8.809218 10.877754 5.824967 3.481229 9.984843 39 H 7.095765 9.354241 4.862769 3.484676 8.225648 40 H 5.515383 7.699866 2.492520 5.633741 6.776392 41 H 3.965584 4.901109 4.926607 10.764099 4.542948 42 H 6.489447 5.761341 8.250320 14.929338 6.365885 43 H 6.061426 5.212372 7.413745 14.637429 6.087087 44 H 3.281488 3.902383 3.765428 10.639980 4.106206 45 H 2.609653 4.194217 2.692463 8.935625 3.808059 46 H 5.622648 7.067050 2.926137 9.532349 6.707716 47 H 6.655165 7.842921 3.442543 10.482083 7.720818 48 H 5.889257 6.796278 4.133886 11.228930 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056496 4.643582 4.773657 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731228 8.840069 8.887356 8.883167 9.191961 20 C 7.543069 5.242812 5.253157 4.913391 5.438831 21 C 8.522841 6.303607 6.508261 6.130712 6.727513 22 C 9.478049 7.376855 7.568549 7.321243 7.830956 23 C 9.563555 7.551235 7.590093 7.509480 7.869105 24 C 8.703841 6.694738 6.549664 6.559680 6.806524 25 C 7.658375 5.494643 5.295503 5.201496 5.506287 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006162 3.633794 2.525196 3.555856 3.570381 28 C 4.588003 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707531 5.891261 34 H 4.685739 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922946 5.584496 5.823646 4.937168 5.689686 37 H 8.692418 6.476392 6.810647 6.305106 7.012928 38 H 10.300693 8.246706 8.533917 8.253619 8.808245 39 H 9.012276 7.143709 6.881408 7.027708 7.141088 40 H 7.121728 4.993702 4.564485 4.567913 4.731867 41 H 4.508340 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843995 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266964 6.739079 27 C 4.829670 7.190745 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890309 8.746478 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690190 9.049161 31 C 4.498133 6.778726 6.559769 11.432965 7.716139 32 H 7.052051 8.484754 7.715492 10.082932 8.017575 33 H 5.477829 7.192273 7.023140 11.447401 8.015584 34 H 2.482992 4.227695 3.217147 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815103 6.929822 42 H 7.579455 9.970218 9.581976 13.932383 10.590943 43 H 6.471761 8.679157 8.599749 13.561371 9.809291 44 H 3.046476 4.663572 4.600962 9.540958 5.745954 45 H 2.627851 3.925915 3.451818 7.858100 4.312731 46 H 2.745331 4.785572 4.143132 8.473779 5.016494 47 H 2.699557 4.527754 4.395854 9.378590 5.559724 48 H 3.427598 5.714356 5.376025 10.151395 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895927 6.684617 27 C 8.710151 9.624328 9.379913 8.153307 7.059984 28 C 10.087061 11.005983 10.743992 9.499087 8.426179 29 C 10.820693 11.836540 11.702803 10.517664 9.367354 30 C 10.277188 11.386836 11.413551 10.326490 9.094323 31 C 8.920613 10.049477 10.131262 9.093681 7.833737 32 H 8.930942 9.494517 9.221122 8.336589 7.697466 33 H 8.978462 10.029731 10.220538 9.389430 8.261680 34 H 5.155884 6.033395 5.851863 4.713782 3.531428 35 H 6.800916 8.063124 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292150 9.094455 8.717533 7.434478 6.438747 42 H 11.895447 12.902686 12.743284 11.538728 10.407954 43 H 10.986007 12.145940 12.257746 11.220836 9.958788 44 H 6.703888 7.875578 8.210822 7.454221 6.206387 45 H 5.301609 6.350083 6.570076 5.804485 4.638573 46 H 6.367067 7.341706 7.213383 6.059421 4.839711 47 H 6.751954 7.895609 8.041544 7.077690 5.777241 48 H 7.782838 8.869973 8.853380 7.735722 6.466100 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741497 6.295221 6.289760 33 H 3.372150 4.275019 4.701509 4.417212 3.537028 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530756 9.937007 9.109769 37 H 8.321518 9.153152 10.512179 11.130691 10.464703 38 H 10.034533 10.649917 12.032395 12.830701 12.332756 39 H 8.115951 8.191276 9.489120 10.602119 10.550895 40 H 5.859812 6.114940 7.462989 8.459469 8.282738 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744150 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363593 5.229076 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330514 8.029697 5.263584 5.198599 37 H 9.090238 9.370163 9.046059 5.700973 6.825394 38 H 10.980982 10.308030 10.831910 7.061977 8.935436 39 H 9.390452 8.351591 9.764970 4.975106 8.040535 40 H 7.078908 7.175862 7.736651 2.709725 5.586508 41 H 3.358034 5.072422 4.971983 3.152419 4.414308 42 H 3.376654 6.981791 5.190653 6.903739 5.944638 43 H 2.129093 6.970847 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253963 46 H 4.352684 7.436749 6.379483 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199862 7.605615 5.764088 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846356 10.143826 7.368293 5.441946 42 H 10.992158 12.208846 13.901585 11.584594 9.481021 43 H 9.604298 11.088599 13.058002 11.499194 9.193503 44 H 5.524513 6.708716 8.680311 7.995915 5.790346 45 H 4.823541 5.486636 7.197579 6.331406 4.286201 46 H 5.803046 6.808356 8.363357 6.282968 3.964113 47 H 5.430704 6.943151 8.821893 7.489558 5.120599 48 H 6.718804 8.075277 9.859765 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724578 6.817897 6.074931 4.769784 4.903828 48 H 3.318896 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458219305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059813597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2244 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000044 0.000003396 0.000000979 2 9 0.000002068 0.000003019 0.000001358 3 9 -0.000001104 -0.000000837 -0.000000517 4 8 -0.000000591 -0.000000706 -0.000000355 5 7 0.000003084 -0.000000701 0.000000416 6 7 0.000002920 -0.000002327 -0.000000014 7 7 0.000004782 -0.000001795 0.000000559 8 7 -0.000001035 0.000000694 -0.000000072 9 7 -0.000002959 -0.000005498 -0.000002274 10 6 0.000003995 -0.000002929 0.000000063 11 6 0.000004110 -0.000000425 0.000000872 12 6 0.000001972 0.000000354 0.000000571 13 6 0.000000316 0.000000654 0.000000234 14 6 -0.000000627 0.000002109 0.000000513 15 6 -0.000002334 0.000002372 0.000000163 16 6 -0.000000599 0.000001947 0.000000406 17 6 -0.000000465 0.000002204 0.000000553 18 6 -0.000000958 0.000000782 0.000000045 19 6 -0.000002774 -0.000004340 -0.000002050 20 6 -0.000001352 -0.000000554 -0.000000490 21 6 -0.000001012 -0.000000629 -0.000000355 22 6 -0.000001315 -0.000001925 -0.000000919 23 6 -0.000002162 -0.000003145 -0.000001382 24 6 -0.000002554 -0.000003102 -0.000001352 25 6 -0.000002099 -0.000001823 -0.000001017 26 6 0.000000369 0.000000880 0.000000341 27 6 -0.000000431 -0.000000100 -0.000000138 28 6 -0.000000365 0.000000127 0.000000014 29 6 0.000000523 0.000001321 0.000000488 30 6 0.000001336 0.000002297 0.000000971 31 6 0.000001263 0.000002039 0.000000922 32 1 0.000004206 -0.000004156 -0.000000273 33 1 0.000004431 0.000000723 0.000001234 34 1 -0.000000801 -0.000000751 -0.000000391 35 1 0.000000061 0.000003161 0.000000948 36 1 -0.000000304 0.000002626 0.000000705 37 1 -0.000000418 0.000000343 0.000000008 38 1 -0.000001169 -0.000001892 -0.000000850 39 1 -0.000003176 -0.000004031 -0.000001924 40 1 -0.000002411 -0.000001771 -0.000001096 41 1 -0.000001103 -0.000001047 -0.000000573 42 1 0.000000555 0.000001463 0.000000561 43 1 0.000002033 0.000003239 0.000001418 44 1 0.000002586 0.000001510 0.000001031 45 1 0.000001885 -0.000000039 0.000000420 46 1 -0.000003000 0.000001314 -0.000000297 47 1 -0.000002965 0.000003377 0.000000320 48 1 -0.000002364 0.000002571 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005498 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 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= -1.59D-11 DEPred=-1.98D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.59944224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000039 0.000004 NO Predicted change in Energy=-1.283343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901371 8.099811 6.702077 2 9 0 -1.709358 11.024758 3.033195 3 9 0 2.316030 9.186773 -0.080013 4 8 0 1.179730 8.318053 4.482408 5 7 0 1.080739 11.283601 4.984204 6 7 0 2.361076 11.070206 5.349705 7 7 0 2.169876 13.016200 4.216805 8 7 0 -0.477956 7.325380 6.511306 9 7 0 3.571161 4.011357 12.033629 10 6 0 2.970097 12.136210 4.868167 11 6 0 0.988204 12.440463 4.307653 12 6 0 0.046282 10.312473 5.238152 13 6 0 0.063994 9.133616 4.235428 14 6 0 -1.255445 8.315259 4.392886 15 6 0 -1.255346 7.085051 3.484842 16 6 0 -1.424483 7.891933 5.821391 17 6 0 -2.169802 7.374121 8.069777 18 6 0 -0.875853 7.028288 7.794869 19 6 0 2.817533 4.523271 11.316933 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203005 6.285327 10.081246 22 6 0 0.691502 5.673556 10.937463 23 6 0 1.888503 5.153252 10.435210 24 6 0 2.174780 5.253264 9.071262 25 6 0 1.270569 5.864741 8.223005 26 6 0 0.188450 9.632093 2.808211 27 6 0 1.219076 9.180635 1.990392 28 6 0 1.312071 9.638369 0.689186 29 6 0 0.412574 10.539333 0.150880 30 6 0 -0.617434 11.000311 0.958858 31 6 0 -0.707418 10.540687 2.257247 32 1 0 4.028834 12.286873 4.998364 33 1 0 0.053865 12.812399 3.921365 34 1 0 1.008403 7.866697 5.325713 35 1 0 -2.084546 8.968649 4.122048 36 1 0 -2.727077 7.229997 8.978965 37 1 0 -1.115788 6.699096 10.485747 38 1 0 0.474504 5.601333 11.993163 39 1 0 3.099704 4.850764 8.684584 40 1 0 1.485502 5.937209 7.167403 41 1 0 1.940646 8.479194 2.377232 42 1 0 0.521418 10.872253 -0.870343 43 1 0 -1.345846 11.710591 0.596895 44 1 0 -0.908372 10.830178 5.203856 45 1 0 0.195557 9.918122 6.240521 46 1 0 -0.401545 6.452381 3.719453 47 1 0 -2.168116 6.509006 3.625458 48 1 0 -1.191337 7.382903 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841167 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650800 4.215839 4.781374 0.000000 5 N 5.380037 3.414393 5.618623 3.009331 0.000000 6 N 6.192374 4.683665 5.747276 3.118033 1.348478 7 N 7.487656 4.518322 5.757475 4.808692 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519855 9 N 9.329232 12.572966 13.232558 9.015959 10.429867 10 C 7.357301 5.147791 5.797540 4.234684 2.076074 11 C 6.301057 3.302318 5.621497 4.130555 1.343359 12 C 3.965805 2.907139 5.890826 2.415277 1.441416 13 C 3.993306 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753630 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298888 17 C 1.712432 6.237492 9.477735 4.997958 5.947336 18 C 2.538716 6.272163 8.767037 4.106253 5.462214 19 C 8.172785 11.462216 12.324372 7.987084 9.424542 20 C 3.975968 7.545809 9.497688 4.781329 6.237369 21 C 4.689597 8.625910 10.863476 6.114811 7.253315 22 C 6.060853 9.842608 11.677609 6.992815 8.189347 23 C 6.749918 10.109847 11.270403 6.778951 8.243005 24 C 6.283564 9.211673 9.961841 5.607195 7.366542 25 C 4.971302 7.901890 9.003832 4.474266 6.315846 26 C 5.201641 2.364701 3.614795 2.347822 2.873779 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736387 3.611922 2.346460 4.927956 4.935727 30 C 6.827432 2.344307 3.601858 4.779091 4.378065 31 C 5.525198 1.356578 4.054270 3.667801 3.344506 32 H 8.274168 6.195294 6.191464 4.912752 3.114164 33 H 6.218863 2.663356 5.854364 4.667064 2.126339 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842293 2.356682 6.088511 3.347929 4.015140 36 H 2.443599 7.126580 10.551160 6.055248 6.847575 37 H 4.412082 8.637372 11.384252 6.628009 7.490621 38 H 6.755333 10.698776 12.728243 8.018064 9.043296 39 H 7.106304 9.653159 9.809857 5.776390 7.690932 40 H 4.913047 7.292595 7.985892 3.601543 5.789136 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261586 2.556965 4.498578 5.743262 5.031810 44 H 3.697514 2.321898 6.404438 3.345359 2.051926 45 H 3.620808 3.891052 6.706745 2.572892 2.055824 46 H 4.226015 4.804992 5.412767 2.561887 5.209362 47 H 3.540326 4.577472 6.403789 3.900652 5.932791 48 H 4.648109 3.726062 4.680297 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840780 6.682903 0.000000 9 N 9.796248 12.006396 7.607506 0.000000 10 C 1.318768 1.356101 6.142725 10.849808 0.000000 11 C 2.201876 1.317602 5.759323 11.722295 2.081982 12 C 2.438211 3.586494 3.289145 9.915006 3.465775 13 C 3.204463 4.416961 2.956865 9.967432 4.226271 14 C 4.645908 5.819165 2.464153 10.010027 5.716709 15 C 5.695409 6.888138 3.133940 10.287104 6.729202 16 C 4.965317 6.461597 1.301107 8.866071 6.183434 17 C 6.448929 8.093902 2.300771 7.744608 7.703658 18 C 5.726573 7.611445 1.376269 6.844333 7.031912 19 C 8.870092 11.088784 6.465765 1.159165 9.978311 20 C 6.204463 8.280976 2.455568 5.378261 7.499945 21 C 7.201184 9.237255 3.728509 4.819447 8.454442 22 C 7.945712 10.063163 4.866931 3.500989 9.153919 23 C 7.816395 10.028643 5.071024 2.586543 8.995749 24 C 6.908075 9.155816 4.228954 3.502546 8.103917 25 C 6.044991 8.246318 2.849687 4.821681 7.312636 26 C 3.639734 4.166817 4.413381 11.320059 4.272187 27 C 4.019904 4.535691 5.173061 11.537779 4.481416 28 C 4.987085 4.958797 6.515459 12.863248 5.143165 29 C 5.577300 5.074912 7.181753 13.920879 5.598549 30 C 5.306218 4.737839 6.659899 13.749195 5.426172 31 C 4.388547 4.271633 5.337403 12.510636 4.784006 32 H 2.094071 2.144406 6.871431 10.871457 1.077299 33 H 3.224688 2.146234 6.090814 12.475517 3.139757 34 H 3.477465 5.394078 1.976847 8.150307 4.720840 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335396 8.952009 3.340207 7.704441 8.568978 37 H 7.587761 9.486887 4.073726 5.620265 8.821217 38 H 8.809271 10.877789 5.824970 3.481228 9.984897 39 H 7.095664 9.354143 4.862769 3.484677 8.225543 40 H 5.515279 7.699773 2.492518 5.633741 6.776290 41 H 3.965564 4.901122 4.926611 10.764114 4.542939 42 H 6.489416 5.761336 8.250322 14.929344 6.365855 43 H 6.061400 5.212357 7.413742 14.637419 6.087059 44 H 3.281490 3.902380 3.765408 10.639940 4.106206 45 H 2.609660 4.194216 2.692444 8.935584 3.808063 46 H 5.622642 7.067056 2.926160 9.532393 6.707714 47 H 6.655160 7.842923 3.442561 10.482122 7.720815 48 H 5.889246 6.796281 4.133901 11.228966 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434330 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864382 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056515 4.643602 4.773667 3.904012 4.684167 18 C 6.702763 4.262981 4.240912 3.657030 4.327074 19 C 10.731188 8.840039 8.887350 8.883172 9.191992 20 C 7.543054 5.242798 5.253156 4.913394 5.438847 21 C 8.522855 6.303619 6.508274 6.130717 6.727520 22 C 9.478051 7.376856 7.568557 7.321248 7.830970 23 C 9.563522 7.551209 7.590088 7.509485 7.869133 24 C 8.703779 6.694687 6.549644 6.559684 6.806563 25 C 7.658318 5.494593 5.295483 5.201499 5.506323 26 C 3.282510 2.527398 1.516877 2.515965 3.004962 27 C 4.006180 3.633793 2.525196 3.555856 3.570381 28 C 4.588020 4.769668 3.793192 4.696824 4.574577 29 C 4.606995 5.105485 4.333715 5.071826 5.082256 30 C 3.983282 4.384746 3.832076 4.405578 4.702849 31 C 3.269318 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692179 4.707536 5.891274 34 H 4.685743 2.629670 1.919821 2.489253 3.020652 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922969 5.584520 5.823657 4.937166 5.689674 37 H 8.692464 6.476431 6.810673 6.305112 7.012925 38 H 10.300712 8.246720 8.533932 8.253625 8.808254 39 H 9.012187 7.143637 6.881377 7.027711 7.141136 40 H 7.121642 4.993625 4.564447 4.567915 4.731917 41 H 4.508362 3.890295 2.720843 3.782160 3.658524 42 H 5.430360 6.152464 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665136 4.135382 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175314 4.172207 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815331 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257796 1.427379 2.791720 24 C 5.520773 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266961 6.739079 27 C 4.829671 7.190752 6.535540 10.546587 7.370389 28 C 6.072751 8.468966 7.879738 11.890318 8.746485 29 C 6.522132 8.910452 8.509880 12.909593 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716136 32 H 7.052059 8.484797 7.715511 10.082911 8.017583 33 H 5.477828 7.192279 7.023129 11.447355 8.015561 34 H 2.482996 4.227707 3.217155 7.095504 3.813921 35 H 2.117255 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635229 2.666325 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143747 41 H 4.850898 7.107885 6.276033 9.815117 6.929832 42 H 7.579456 9.970222 9.581979 13.932388 10.590947 43 H 6.471762 8.679161 8.599749 13.561362 9.809288 44 H 3.046474 4.663586 4.600953 9.540920 5.745934 45 H 2.627859 3.925944 3.451819 7.858062 4.312715 46 H 2.745334 4.785567 4.143145 8.473821 5.016520 47 H 2.699555 4.527736 4.395859 9.378626 5.559741 48 H 3.427597 5.714347 5.376032 10.151428 6.476091 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710169 9.624345 9.379920 8.153302 7.059977 28 C 10.087078 11.006000 10.744000 9.499085 8.426175 29 C 10.820706 11.836552 11.702807 10.517657 9.367346 30 C 10.277198 11.386843 11.413548 10.326476 9.094310 31 C 8.920621 10.049482 10.131255 9.093663 7.833720 32 H 8.930996 9.494558 9.221109 8.336526 7.697409 33 H 8.978462 10.029720 10.220499 9.389369 8.261624 34 H 5.155903 6.033410 5.851865 4.713768 3.531411 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151136 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717547 7.434479 6.438745 42 H 11.895460 12.902700 12.743289 11.538724 10.407948 43 H 10.986014 12.145943 12.257739 11.220819 9.958772 44 H 6.703890 7.875569 8.210789 7.454168 6.206336 45 H 5.301624 6.350084 6.570043 5.804422 4.638511 46 H 6.367083 7.341730 7.213422 6.059472 4.839760 47 H 6.751955 7.895619 8.041576 7.077741 5.777289 48 H 7.782847 8.869989 8.853409 7.735761 6.466135 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156857 5.156679 5.741462 6.295183 6.289726 33 H 3.372176 4.275053 4.701546 4.417246 3.537055 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235231 8.259375 9.530761 9.937012 9.109774 37 H 8.321542 9.153179 10.512204 11.130714 10.464723 38 H 10.034550 10.649940 12.032418 12.830719 12.332769 39 H 8.115927 8.191262 9.489109 10.602104 10.550872 40 H 5.859783 6.114919 7.462972 8.459451 8.282715 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433405 5.669408 6.125090 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324580 47 H 3.996870 4.613471 5.525062 5.914067 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744124 0.000000 33 H 2.917107 4.151684 0.000000 34 H 4.416984 5.363591 5.229082 0.000000 35 H 2.800941 7.010845 4.403123 3.497062 0.000000 36 H 7.760231 9.330569 8.029706 5.263597 5.198596 37 H 9.090258 9.370259 9.046086 5.701003 6.825396 38 H 10.980993 10.308100 10.831913 7.061998 8.935435 39 H 9.390424 8.351480 9.764888 4.975079 8.040533 40 H 7.078879 7.175757 7.736574 2.709680 5.586506 41 H 3.358034 5.072403 4.972017 3.152423 4.414309 42 H 3.376654 6.981750 5.190687 6.903740 5.944638 43 H 2.129093 6.970811 3.771641 6.532972 4.526658 44 H 2.967607 5.151717 2.549487 3.531444 2.453362 45 H 4.131516 4.674178 3.711523 2.388710 3.253966 46 H 4.352683 7.436744 6.379498 2.562873 3.053879 47 H 4.501121 8.583170 6.690107 3.850255 2.510663 48 H 3.199862 7.605603 5.764105 3.660770 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181138 8.846387 10.143855 7.368284 5.441928 42 H 10.992162 12.208868 13.901604 11.584582 9.481006 43 H 9.604302 11.088616 13.058011 11.499168 9.193478 44 H 5.524531 6.708743 8.680314 7.995845 5.790275 45 H 4.823576 5.486684 7.197595 6.331321 4.286109 46 H 5.803039 6.808359 8.363375 6.283030 3.964178 47 H 5.430682 6.943133 8.821893 7.489623 5.120668 48 H 6.718792 8.075276 9.859776 7.988850 5.621871 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187959 4.650316 4.327086 47 H 4.724578 6.817899 6.074933 4.769783 4.903833 48 H 3.318899 5.105521 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458246170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059840506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000025 0.000003514 0.000001055 2 9 0.000002087 0.000002983 0.000001371 3 9 -0.000001201 -0.000000805 -0.000000457 4 8 -0.000000432 -0.000000778 -0.000000286 5 7 0.000002733 -0.000000756 0.000000751 6 7 0.000003009 -0.000002429 -0.000000191 7 7 0.000004645 -0.000001843 0.000000673 8 7 -0.000000933 0.000000643 -0.000000125 9 7 -0.000002951 -0.000005528 -0.000002301 10 6 0.000003982 -0.000002685 0.000000104 11 6 0.000004296 -0.000000687 0.000000433 12 6 0.000002054 0.000000551 0.000000604 13 6 0.000000148 0.000000644 0.000000355 14 6 -0.000000478 0.000002232 0.000000476 15 6 -0.000002420 0.000002335 0.000000143 16 6 -0.000000830 0.000001911 0.000000495 17 6 -0.000000454 0.000002206 0.000000520 18 6 -0.000000951 0.000000807 0.000000116 19 6 -0.000002712 -0.000004364 -0.000001938 20 6 -0.000001412 -0.000000538 -0.000000478 21 6 -0.000001018 -0.000000582 -0.000000337 22 6 -0.000001573 -0.000001786 -0.000000883 23 6 -0.000002070 -0.000003199 -0.000001340 24 6 -0.000002635 -0.000003036 -0.000001648 25 6 -0.000002006 -0.000001907 -0.000001066 26 6 0.000000443 0.000000855 0.000000311 27 6 -0.000000431 -0.000000163 -0.000000021 28 6 -0.000000238 0.000000133 -0.000000257 29 6 0.000000548 0.000001300 0.000000531 30 6 0.000001268 0.000002316 0.000001093 31 6 0.000001181 0.000002103 0.000000773 32 1 0.000004215 -0.000004182 -0.000000240 33 1 0.000004525 0.000000828 0.000001274 34 1 -0.000000825 -0.000000717 -0.000000462 35 1 0.000000050 0.000003120 0.000000934 36 1 -0.000000289 0.000002563 0.000000719 37 1 -0.000000369 0.000000356 0.000000012 38 1 -0.000001167 -0.000001882 -0.000000791 39 1 -0.000003125 -0.000004078 -0.000001940 40 1 -0.000002414 -0.000001803 -0.000001069 41 1 -0.000001125 -0.000001020 -0.000000525 42 1 0.000000580 0.000001455 0.000000538 43 1 0.000002025 0.000003232 0.000001423 44 1 0.000002610 0.000001492 0.000001060 45 1 0.000001887 -0.000000096 0.000000392 46 1 -0.000002965 0.000001322 -0.000000298 47 1 -0.000002916 0.000003431 0.000000330 48 1 -0.000002315 0.000002532 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005528 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 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= 6.23D-11 DEPred=-1.28D-11 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.33493006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00001 0.00001 2.14915 A41 2.14847 -0.00000 0.00000 -0.00001 -0.00001 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D5 1.22530 0.00000 0.00000 0.00002 0.00002 1.22532 D6 -0.87094 0.00000 0.00000 0.00002 0.00002 -0.87092 D7 -2.95285 0.00000 0.00000 0.00002 0.00002 -2.95282 D8 0.00638 0.00000 0.00000 0.00001 0.00001 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00001 -0.00001 -0.00828 D11 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D12 -3.07246 -0.00000 0.00000 -0.00000 -0.00000 -3.07246 D13 0.08080 0.00000 0.00000 0.00001 0.00001 0.08081 D14 -1.36250 -0.00000 0.00000 -0.00003 -0.00003 -1.36253 D15 2.78245 0.00000 0.00000 -0.00003 -0.00003 2.78242 D16 0.73455 -0.00000 0.00000 -0.00003 -0.00003 0.73452 D17 1.69335 -0.00000 0.00000 -0.00003 -0.00003 1.69331 D18 -0.44489 -0.00000 0.00000 -0.00003 -0.00003 -0.44492 D19 -2.49279 -0.00000 0.00000 -0.00004 -0.00004 -2.49282 D20 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D21 3.13074 -0.00000 0.00000 -0.00000 -0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 -0.00000 0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D25 3.13536 -0.00000 0.00000 -0.00001 -0.00001 3.13536 D26 -0.00589 0.00000 0.00000 0.00000 0.00000 -0.00589 D27 -3.13922 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D28 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D29 -3.13965 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.007948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099875 6.702101 2 9 0 -1.709380 11.024732 3.033165 3 9 0 2.316065 9.186777 -0.079988 4 8 0 1.179740 8.318092 4.482434 5 7 0 1.080703 11.283633 4.984208 6 7 0 2.361031 11.070266 5.349760 7 7 0 2.169843 13.016224 4.216796 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571144 4.011266 12.033585 10 6 0 2.970053 12.136266 4.868215 11 6 0 0.988176 12.440472 4.307616 12 6 0 0.046252 10.312498 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255435 8.315255 4.392888 15 6 0 -1.255305 7.085037 3.484858 16 6 0 -1.424477 7.891943 5.821396 17 6 0 -2.169777 7.374179 8.069799 18 6 0 -0.875842 7.028307 7.794876 19 6 0 2.817520 4.523200 11.316900 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202959 6.285388 10.081257 22 6 0 0.691541 5.673595 10.937464 23 6 0 1.888497 5.153206 10.435188 24 6 0 2.174734 5.253156 9.071226 25 6 0 1.270529 5.864656 8.222979 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219094 9.180646 1.990408 28 6 0 1.312092 9.638366 0.689196 29 6 0 0.412585 10.539310 0.150873 30 6 0 -0.617437 11.000280 0.958837 31 6 0 -0.707425 10.540669 2.257230 32 1 0 4.028783 12.286948 4.998447 33 1 0 0.053847 12.812385 3.921286 34 1 0 1.008406 7.866725 5.325731 35 1 0 -2.084544 8.968628 4.122034 36 1 0 -2.727043 7.230074 8.978996 37 1 0 -1.115705 6.699225 10.485773 38 1 0 0.474575 5.601420 11.993174 39 1 0 3.099623 4.850591 8.684531 40 1 0 1.485429 5.937078 7.167367 41 1 0 1.940672 8.479221 2.377263 42 1 0 0.521433 10.872220 -0.870352 43 1 0 -1.345858 11.710544 0.596860 44 1 0 -0.908408 10.830192 5.203834 45 1 0 0.195516 9.918155 6.240521 46 1 0 -0.401498 6.452383 3.719488 47 1 0 -2.168068 6.508980 3.625469 48 1 0 -1.191286 7.382876 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650785 4.215839 4.781374 0.000000 5 N 5.379979 3.414405 5.618631 3.009322 0.000000 6 N 6.192305 4.683688 5.747323 3.118039 1.348478 7 N 7.487601 4.518340 5.757465 4.808671 2.185640 8 N 2.551289 5.224857 7.397061 2.801743 4.519875 9 N 9.329231 12.572995 13.232528 9.015955 10.429925 10 C 7.357235 5.147817 5.797577 4.234678 2.076074 11 C 6.301009 3.302326 5.621467 4.130530 1.343359 12 C 3.965752 2.907141 5.890829 2.415276 1.441415 13 C 3.993285 2.857719 4.868011 1.403926 2.493365 14 C 2.843919 3.065318 5.789800 2.436823 3.823411 15 C 3.753665 3.991417 5.466271 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298880 17 C 1.712432 6.237482 9.477728 4.997942 5.947295 18 C 2.538715 6.272168 8.767026 4.106244 5.462208 19 C 8.172783 11.462243 12.324345 7.987081 9.424594 20 C 3.975968 7.545822 9.497672 4.781322 6.237385 21 C 4.689599 8.625908 10.863445 6.114782 7.253285 22 C 6.060855 9.842613 11.677576 6.992790 8.189336 23 C 6.749917 10.109870 11.270379 6.778947 8.243048 24 C 6.283561 9.211711 9.961831 5.607215 7.366632 25 C 4.971299 7.901925 9.003827 4.474290 6.315931 26 C 5.201627 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605168 29 C 7.736379 3.611922 2.346460 4.927956 4.935740 30 C 6.827420 2.344306 3.601858 4.779091 4.378080 31 C 5.525182 1.356578 4.054270 3.667802 3.344519 32 H 8.274097 6.195324 6.191523 4.912752 3.114164 33 H 6.218830 2.663351 5.854302 4.667033 2.126340 34 H 4.151495 4.755547 5.716145 0.971719 3.434694 35 H 2.842295 2.356681 6.088509 3.347931 4.015144 36 H 2.443601 7.126568 10.551153 6.055230 6.847525 37 H 4.412086 8.637351 11.384212 6.627963 7.490542 38 H 6.755336 10.698773 12.728202 8.018029 9.043259 39 H 7.106300 9.653210 9.809856 5.776430 7.691064 40 H 4.913039 7.292644 7.985904 3.601603 5.789269 41 H 6.503327 4.498079 2.584500 2.244264 3.924339 42 H 8.760329 4.498581 2.585748 5.967349 5.895585 43 H 7.261573 2.556965 4.498578 5.743262 5.031827 44 H 3.697463 2.321897 6.404437 3.345359 2.051927 45 H 3.620739 3.891051 6.706749 2.572892 2.055823 46 H 4.226044 4.804994 5.412770 2.561888 5.209358 47 H 3.540383 4.577470 6.403785 3.900653 5.932790 48 H 4.648143 3.726066 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796294 12.006461 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849860 0.000000 11 C 2.201876 1.317602 5.759343 11.722365 2.081982 12 C 2.438211 3.586493 3.289171 9.915057 3.465775 13 C 3.204475 4.416954 2.956873 9.967442 4.226277 14 C 4.645914 5.819162 2.464149 10.010017 5.716714 15 C 5.695419 6.888132 3.133913 10.287051 6.729209 16 C 4.965305 6.461590 1.301107 8.866068 6.183424 17 C 6.448867 8.093862 2.300771 7.744608 7.703601 18 C 5.726550 7.611439 1.376269 6.844332 7.031892 19 C 8.870130 11.088842 6.465762 1.159165 9.978355 20 C 6.204459 8.280990 2.455567 5.378260 7.499944 21 C 7.201122 9.237220 3.728505 4.819447 8.454382 22 C 7.945671 10.063148 4.866927 3.500990 9.153880 23 C 7.816422 10.028689 5.071021 2.586543 8.995781 24 C 6.908168 9.155913 4.228952 3.502545 8.104013 25 C 6.045077 8.246405 2.849688 4.821680 7.312723 26 C 3.639765 4.166814 4.413384 11.320062 4.272209 27 C 4.019942 4.535680 5.173058 11.537766 4.481442 28 C 4.987130 4.958793 6.515455 12.863231 5.143203 29 C 5.577346 5.074918 7.181751 13.920873 5.598592 30 C 5.306258 4.737854 6.659902 13.749203 5.426213 31 C 4.388580 4.271644 5.337409 12.510650 4.784038 32 H 2.094071 2.144407 6.871438 10.871500 1.077299 33 H 3.224688 2.146232 6.090840 12.475595 3.139757 34 H 3.477477 5.394072 1.976845 8.150306 4.720843 35 H 5.068267 5.872974 3.315122 10.915809 6.011628 36 H 7.335320 8.951959 3.340207 7.704440 8.568906 37 H 7.587643 9.486800 4.073719 5.620266 8.821100 38 H 8.809196 10.877744 5.824965 3.481229 9.984822 39 H 7.095814 9.354289 4.862769 3.484675 8.225699 40 H 5.515432 7.699909 2.492521 5.633741 6.776440 41 H 3.965596 4.901102 4.926604 10.764089 4.542955 42 H 6.489464 5.761345 8.250319 14.929334 6.365902 43 H 6.061439 5.212379 7.413747 14.637434 6.087102 44 H 3.281487 3.902385 3.765439 10.640002 4.106206 45 H 2.609649 4.194217 2.692474 8.935647 3.808056 46 H 5.622651 7.067045 2.926123 9.532321 6.707716 47 H 6.655167 7.842919 3.442531 10.482058 7.720820 48 H 5.889263 6.796276 4.133878 11.228908 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864369 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056487 4.643571 4.773652 3.904013 4.684181 18 C 6.702766 4.262984 4.240909 3.657027 4.327062 19 C 10.731251 8.840087 8.887360 8.883163 9.191942 20 C 7.543079 5.242820 5.253158 4.913389 5.438820 21 C 8.522839 6.303604 6.508256 6.130710 6.727507 22 C 9.478054 7.376858 7.568545 7.321240 7.830946 23 C 9.563574 7.551251 7.590096 7.509477 7.869088 24 C 8.703873 6.694764 6.549672 6.559677 6.806502 25 C 7.658404 5.494668 5.295513 5.201493 5.506266 26 C 3.282490 2.527400 1.516877 2.515965 3.004962 27 C 4.006151 3.633794 2.525196 3.555856 3.570380 28 C 4.587993 4.769671 3.793193 4.696823 4.574575 29 C 4.606977 5.105488 4.333715 5.071824 5.082255 30 C 3.983274 4.384749 3.832076 4.405577 4.702849 31 C 3.269312 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123003 6.638072 7.567854 33 H 1.077284 2.825530 3.692156 4.707527 5.891254 34 H 4.685737 2.629680 1.919823 2.489248 3.020636 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922935 5.584483 5.823641 4.937169 5.689693 37 H 8.692403 6.476378 6.810636 6.305104 7.012928 38 H 10.300690 8.246703 8.533911 8.253616 8.808238 39 H 9.012319 7.143743 6.881422 7.027705 7.141061 40 H 7.121767 4.993739 4.564502 4.567910 4.731840 41 H 4.508328 3.890295 2.720842 3.782159 3.658522 42 H 5.430342 6.152467 5.413039 6.115311 6.038825 43 H 4.444123 5.043219 4.676256 5.093721 5.453811 44 H 2.644473 1.086535 2.182126 2.665139 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175298 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687291 3.498993 2.164362 1.088462 48 H 5.815317 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192231 5.725316 10.266964 6.739078 27 C 4.829669 7.190742 6.535531 10.546574 7.370379 28 C 6.072749 8.468958 7.879730 11.890303 8.746475 29 C 6.522130 8.910445 8.509875 12.909587 9.522331 30 C 5.827311 8.131676 7.910422 12.690192 9.049162 31 C 4.498132 6.778723 6.559769 11.432969 7.716140 32 H 7.052046 8.484730 7.715482 10.082945 8.017572 33 H 5.477830 7.192271 7.023147 11.447427 8.015598 34 H 2.482990 4.227689 3.217143 7.095502 3.813914 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635228 2.666326 3.396783 39 H 6.157503 5.874774 4.619335 2.667608 3.396988 40 H 3.755089 4.029910 2.675846 4.581718 2.143747 41 H 4.850895 7.107874 6.276020 9.815094 6.929816 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471760 8.679155 8.599750 13.561375 9.809293 44 H 3.046477 4.663565 4.600966 9.540978 5.745965 45 H 2.627847 3.925899 3.451819 7.858121 4.312741 46 H 2.745330 4.785575 4.143124 8.473753 5.016478 47 H 2.699557 4.527763 4.395850 9.378567 5.559712 48 H 3.427598 5.714361 5.376021 10.151375 6.476063 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015661 9.055802 9.006739 7.895933 6.684623 27 C 8.710143 9.624320 9.379908 8.153307 7.059985 28 C 10.087053 11.005975 10.743986 9.499086 8.426179 29 C 10.820687 11.836534 11.702801 10.517665 9.367356 30 C 10.277185 11.386834 11.413553 10.326495 9.094329 31 C 8.920610 10.049476 10.131266 9.093688 7.833745 32 H 8.930919 9.494501 9.221130 8.336621 7.697493 33 H 8.978468 10.029743 10.220562 9.389462 8.261708 34 H 5.155876 6.033388 5.851862 4.713788 3.531435 35 H 6.800917 8.063125 8.378449 7.512702 6.140758 36 H 2.911771 4.236147 5.266601 5.286221 4.291447 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292139 9.094444 8.717525 7.434475 6.438745 42 H 11.895441 12.902680 12.743281 11.538729 10.407955 43 H 10.986005 12.145939 12.257750 11.220843 9.958794 44 H 6.703891 7.875586 8.210841 7.454248 6.206412 45 H 5.301606 6.350087 6.570095 5.804516 4.638604 46 H 6.367056 7.341691 7.213360 6.059391 4.839683 47 H 6.751951 7.895600 8.041524 7.077661 5.777214 48 H 7.782832 8.869963 8.853362 7.735699 6.466080 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156888 5.156720 5.741518 6.295244 6.289779 33 H 3.372134 4.275000 4.701487 4.417191 3.537012 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035570 36 H 7.235219 8.259364 9.530753 9.937005 9.109766 37 H 8.321508 9.153140 10.512168 11.130682 10.464696 38 H 10.034526 10.649906 12.032384 12.830693 12.332752 39 H 8.115960 8.191280 9.489122 10.602123 10.550904 40 H 5.859823 6.114947 7.462993 8.459475 8.282748 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359917 3.613787 4.719062 5.486412 5.324583 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744164 0.000000 33 H 2.917073 4.151683 0.000000 34 H 4.416984 5.363595 5.229073 0.000000 35 H 2.800939 7.010857 4.403123 3.497059 0.000000 36 H 7.760221 9.330484 8.029694 5.263578 5.198601 37 H 9.090231 9.370120 9.046053 5.700960 6.825395 38 H 10.980979 10.308001 10.831917 7.061967 8.935437 39 H 9.390463 8.351644 9.765011 4.975117 8.040535 40 H 7.078920 7.175912 7.736687 2.709744 5.586507 41 H 3.358034 5.072434 4.971964 3.152417 4.414308 42 H 3.376654 6.981816 5.190633 6.903738 5.944636 43 H 2.129093 6.970866 3.771610 6.532972 4.526656 44 H 2.967606 5.151716 2.549501 3.531454 2.453366 45 H 4.131517 4.674169 3.711535 2.388722 3.253962 46 H 4.352685 7.436751 6.379474 2.562852 3.053879 47 H 4.501119 8.583178 6.690093 3.850241 2.510662 48 H 3.199863 7.605622 5.764079 3.660752 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467359 0.000000 41 H 8.181125 8.846342 10.143812 7.368294 5.441951 42 H 10.992156 12.208837 13.901577 11.584597 9.481026 43 H 9.604295 11.088593 13.058000 11.499204 9.193512 44 H 5.524503 6.708707 8.680314 7.995949 5.790379 45 H 4.823524 5.486618 7.197575 6.331447 4.286245 46 H 5.803050 6.808351 8.363344 6.282933 3.964077 47 H 5.430716 6.943157 8.821888 7.489522 5.120562 48 H 6.718811 8.075276 9.859757 7.988773 5.621799 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187962 4.650317 4.327079 47 H 4.724576 6.817895 6.074930 4.769785 4.903826 48 H 3.318893 5.105519 4.706293 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458695246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060289493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000023 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2831 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2195 1118. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000078 0.000003287 0.000000917 2 9 0.000002070 0.000003031 0.000001328 3 9 -0.000001038 -0.000000852 -0.000000556 4 8 -0.000000737 -0.000000643 -0.000000413 5 7 0.000003479 -0.000000670 0.000000130 6 7 0.000002790 -0.000002183 0.000000173 7 7 0.000004930 -0.000001721 0.000000421 8 7 -0.000001094 0.000000709 -0.000000002 9 7 -0.000003005 -0.000005445 -0.000002285 10 6 0.000003967 -0.000003207 0.000000014 11 6 0.000003970 -0.000000158 0.000001310 12 6 0.000001971 0.000000201 0.000000534 13 6 0.000000438 0.000000550 0.000000091 14 6 -0.000000796 0.000002001 0.000000522 15 6 -0.000002262 0.000002424 0.000000195 16 6 -0.000000374 0.000001991 0.000000356 17 6 -0.000000510 0.000002243 0.000000576 18 6 -0.000000912 0.000000742 -0.000000072 19 6 -0.000002627 -0.000004455 -0.000001958 20 6 -0.000001295 -0.000000591 -0.000000434 21 6 -0.000001049 -0.000000614 -0.000000488 22 6 -0.000001203 -0.000001991 -0.000000900 23 6 -0.000002285 -0.000003072 -0.000001490 24 6 -0.000002453 -0.000003163 -0.000001213 25 6 -0.000002272 -0.000001701 -0.000001000 26 6 0.000000358 0.000000866 0.000000353 27 6 -0.000000424 -0.000000035 -0.000000256 28 6 -0.000000404 0.000000067 0.000000287 29 6 0.000000474 0.000001357 0.000000447 30 6 0.000001375 0.000002299 0.000000839 31 6 0.000001243 0.000002041 0.000001099 32 1 0.000004188 -0.000004127 -0.000000300 33 1 0.000004328 0.000000625 0.000001175 34 1 -0.000000791 -0.000000775 -0.000000330 35 1 0.000000084 0.000003200 0.000000955 36 1 -0.000000297 0.000002675 0.000000686 37 1 -0.000000425 0.000000338 0.000000002 38 1 -0.000001150 -0.000001905 -0.000000850 39 1 -0.000003202 -0.000004020 -0.000001900 40 1 -0.000002420 -0.000001755 -0.000001102 41 1 -0.000001090 -0.000001065 -0.000000615 42 1 0.000000535 0.000001474 0.000000563 43 1 0.000002046 0.000003239 0.000001412 44 1 0.000002504 0.000001546 0.000001002 45 1 0.000001873 0.000000005 0.000000478 46 1 -0.000003017 0.000001290 -0.000000295 47 1 -0.000003011 0.000003334 0.000000308 48 1 -0.000002400 0.000002615 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005445 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000069 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -6.23D-11 DEPred=-3.01D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.51795519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39082 0.60918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 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 0.000198 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.542027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099836 6.702086 2 9 0 -1.709367 11.024747 3.033184 3 9 0 2.316044 9.186775 -0.080003 4 8 0 1.179734 8.318068 4.482418 5 7 0 1.080725 11.283613 4.984206 6 7 0 2.361059 11.070229 5.349726 7 7 0 2.169863 13.016210 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571155 4.011323 12.033612 10 6 0 2.970080 12.136231 4.868186 11 6 0 0.988193 12.440467 4.307639 12 6 0 0.046271 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255330 7.085045 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169792 7.374144 8.069785 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817528 4.523244 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285351 10.081250 22 6 0 0.691517 5.673572 10.937463 23 6 0 1.888501 5.153235 10.435201 24 6 0 2.174762 5.253221 9.071248 25 6 0 1.270553 5.864708 8.222995 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638368 0.689190 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286902 4.998395 33 1 0 0.053858 12.812394 3.921335 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084545 8.968641 4.122042 36 1 0 -2.727064 7.230027 8.978977 37 1 0 -1.115756 6.699147 10.485757 38 1 0 0.474532 5.601368 11.993168 39 1 0 3.099672 4.850696 8.684564 40 1 0 1.485473 5.937157 7.167388 41 1 0 1.940656 8.479204 2.377244 42 1 0 0.521424 10.872241 -0.870346 43 1 0 -1.345851 11.710573 0.596882 44 1 0 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6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106249 5.462212 19 C 8.172784 11.462226 12.324361 7.987082 9.424561 20 C 3.975968 7.545814 9.497682 4.781326 6.237375 21 C 4.689598 8.625909 10.863464 6.114800 7.253303 22 C 6.060854 9.842610 11.677596 6.992805 8.189342 23 C 6.749917 10.109856 11.270393 6.778949 8.243021 24 C 6.283563 9.211687 9.961837 5.607203 7.366577 25 C 4.971301 7.901903 9.003830 4.474276 6.315879 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827427 2.344307 3.601858 4.779091 4.378071 31 C 5.525191 1.356578 4.054270 3.667802 3.344511 32 H 8.274141 6.195305 6.191486 4.912752 3.114164 33 H 6.218850 2.663354 5.854341 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847556 37 H 4.412084 8.637364 11.384236 6.627991 7.490589 38 H 6.755334 10.698774 12.728227 8.018050 9.043281 39 H 7.106302 9.653179 9.809857 5.776406 7.690983 40 H 4.913044 7.292614 7.985897 3.601566 5.789188 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031816 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620781 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540348 4.577471 6.403788 3.900652 5.932791 48 H 4.648122 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759331 11.722321 2.081982 12 C 2.438211 3.586493 3.289155 9.915025 3.465775 13 C 3.204468 4.416958 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133929 10.287083 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183431 17 C 6.448905 8.093886 2.300771 7.744608 7.703636 18 C 5.726564 7.611443 1.376269 6.844333 7.031904 19 C 8.870106 11.088806 6.465764 1.159165 9.978328 20 C 6.204462 8.280981 2.455568 5.378260 7.499944 21 C 7.201160 9.237241 3.728507 4.819447 8.454418 22 C 7.945696 10.063157 4.866929 3.500989 9.153903 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908111 9.155853 4.228953 3.502546 8.103955 25 C 6.045025 8.246352 2.849688 4.821681 7.312670 26 C 3.639746 4.166816 4.413383 11.320060 4.272195 27 C 4.019918 4.535687 5.173060 11.537774 4.481426 28 C 4.987102 4.958796 6.515457 12.863241 5.143180 29 C 5.577317 5.074914 7.181752 13.920876 5.598565 30 C 5.306233 4.737845 6.659900 13.749197 5.426188 31 C 4.388559 4.271637 5.337405 12.510641 4.784018 32 H 2.094071 2.144406 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068262 5.872970 3.315120 10.915808 6.011622 36 H 7.335367 8.951989 3.340207 7.704441 8.568950 37 H 7.587715 9.486853 4.073723 5.620265 8.821171 38 H 8.809242 10.877770 5.824968 3.481228 9.984867 39 H 7.095723 9.354200 4.862769 3.484676 8.225604 40 H 5.515340 7.699827 2.492519 5.633741 6.776349 41 H 3.965576 4.901115 4.926608 10.764104 4.542945 42 H 6.489434 5.761339 8.250321 14.929340 6.365873 43 H 6.061415 5.212365 7.413744 14.637425 6.087075 44 H 3.281489 3.902382 3.765420 10.639963 4.106206 45 H 2.609656 4.194217 2.692456 8.935608 3.808060 46 H 5.622645 7.067052 2.926145 9.532365 6.707715 47 H 6.655163 7.842921 3.442549 10.482097 7.720817 48 H 5.889252 6.796279 4.133892 11.228943 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684172 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840057 8.887353 8.883169 9.191973 20 C 7.543063 5.242807 5.253157 4.913392 5.438837 21 C 8.522848 6.303613 6.508267 6.130714 6.727515 22 C 9.478051 7.376856 7.568552 7.321245 7.830961 23 C 9.563542 7.551224 7.590090 7.509482 7.869115 24 C 8.703816 6.694717 6.549655 6.559681 6.806539 25 C 7.658352 5.494622 5.295494 5.201497 5.506301 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922955 5.584506 5.823651 4.937167 5.689682 37 H 8.692439 6.476409 6.810658 6.305109 7.012926 38 H 10.300702 8.246712 8.533923 8.253621 8.808247 39 H 9.012238 7.143678 6.881395 7.027708 7.141107 40 H 7.121691 4.993670 4.564468 4.567913 4.731887 41 H 4.508349 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052054 8.484771 7.715500 10.082924 8.017579 33 H 5.477829 7.192275 7.023136 11.447382 8.015575 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679158 8.599749 13.561366 9.809290 44 H 3.046475 4.663577 4.600958 9.540942 5.745946 45 H 2.627855 3.925927 3.451819 7.858084 4.312725 46 H 2.745332 4.785570 4.143137 8.473795 5.016503 47 H 2.699556 4.527747 4.395856 9.378603 5.559730 48 H 3.427598 5.714353 5.376027 10.151407 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710159 9.624335 9.379916 8.153304 7.059980 28 C 10.087068 11.005990 10.743995 9.499085 8.426177 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386839 11.413550 10.326483 9.094317 31 C 8.920616 10.049479 10.131259 9.093673 7.833730 32 H 8.930966 9.494536 9.221117 8.336563 7.697443 33 H 8.978464 10.029728 10.220523 9.389405 8.261657 34 H 5.155892 6.033401 5.851864 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094464 8.717538 7.434477 6.438745 42 H 11.895452 12.902692 12.743286 11.538726 10.407951 43 H 10.986010 12.145941 12.257743 11.220828 9.958781 44 H 6.703890 7.875575 8.210809 7.454199 6.206366 45 H 5.301616 6.350084 6.570062 5.804458 4.638547 46 H 6.367072 7.341714 7.213398 6.059440 4.839730 47 H 6.751953 7.895612 8.041556 7.077710 5.777260 48 H 7.782841 8.869979 8.853391 7.735736 6.466114 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741484 6.295206 6.289746 33 H 3.372160 4.275033 4.701524 4.417225 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321528 9.153164 10.512190 11.130701 10.464712 38 H 10.034540 10.649927 12.032405 12.830709 12.332762 39 H 8.115940 8.191269 9.489114 10.602112 10.550884 40 H 5.859799 6.114930 7.462981 8.459461 8.282728 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525061 5.914066 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330536 8.029701 5.263589 5.198598 37 H 9.090247 9.370205 9.046072 5.700986 6.825395 38 H 10.980987 10.308061 10.831913 7.061986 8.935436 39 H 9.390439 8.351544 9.764935 4.975094 8.040534 40 H 7.078895 7.175818 7.736618 2.709705 5.586507 41 H 3.358034 5.072415 4.971997 3.152421 4.414308 42 H 3.376654 6.981775 5.190667 6.903739 5.944637 43 H 2.129093 6.970832 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352684 7.436747 6.379489 2.562865 3.053879 47 H 4.501121 8.583173 6.690101 3.850250 2.510663 48 H 3.199863 7.605610 5.764095 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846369 10.143838 7.368288 5.441937 42 H 10.992159 12.208856 13.901593 11.584587 9.481014 43 H 9.604300 11.088607 13.058006 11.499182 9.193492 44 H 5.524520 6.708728 8.680313 7.995885 5.790316 45 H 4.823555 5.486657 7.197586 6.331370 4.286162 46 H 5.803043 6.808356 8.363363 6.282992 3.964138 47 H 5.430695 6.943143 8.821892 7.489584 5.120627 48 H 6.718799 8.075276 9.859769 7.988820 5.621843 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458630632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060224928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000015 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000064 0.000003430 0.000000985 2 9 0.000002073 0.000003005 0.000001358 3 9 -0.000001118 -0.000000832 -0.000000502 4 8 -0.000000576 -0.000000741 -0.000000338 5 7 0.000002926 -0.000000740 0.000000459 6 7 0.000002930 -0.000002329 0.000000027 7 7 0.000004759 -0.000001803 0.000000546 8 7 -0.000001031 0.000000635 -0.000000014 9 7 -0.000002962 -0.000005516 -0.000002285 10 6 0.000004015 -0.000002854 0.000000040 11 6 0.000004171 -0.000000475 0.000000812 12 6 0.000001979 0.000000383 0.000000574 13 6 0.000000294 0.000000711 0.000000274 14 6 -0.000000588 0.000002118 0.000000475 15 6 -0.000002338 0.000002348 0.000000152 16 6 -0.000000643 0.000001970 0.000000416 17 6 -0.000000374 0.000002206 0.000000548 18 6 -0.000000955 0.000000773 0.000000064 19 6 -0.000002634 -0.000004419 -0.000001910 20 6 -0.000001371 -0.000000541 -0.000000521 21 6 -0.000000991 -0.000000601 -0.000000407 22 6 -0.000001448 -0.000001848 -0.000000861 23 6 -0.000002229 -0.000003112 -0.000001402 24 6 -0.000002571 -0.000003083 -0.000001551 25 6 -0.000002149 -0.000001823 -0.000001014 26 6 0.000000330 0.000000893 0.000000351 27 6 -0.000000440 -0.000000100 -0.000000105 28 6 -0.000000362 0.000000172 -0.000000094 29 6 0.000000516 0.000001309 0.000000527 30 6 0.000001343 0.000002272 0.000001010 31 6 0.000001293 0.000002027 0.000000858 32 1 0.000004205 -0.000004161 -0.000000259 33 1 0.000004472 0.000000726 0.000001237 34 1 -0.000000798 -0.000000741 -0.000000413 35 1 0.000000056 0.000003151 0.000000949 36 1 -0.000000296 0.000002614 0.000000702 37 1 -0.000000395 0.000000361 0.000000015 38 1 -0.000001145 -0.000001885 -0.000000834 39 1 -0.000003152 -0.000004072 -0.000001919 40 1 -0.000002417 -0.000001796 -0.000001071 41 1 -0.000001090 -0.000001055 -0.000000552 42 1 0.000000558 0.000001455 0.000000570 43 1 0.000002029 0.000003234 0.000001415 44 1 0.000002625 0.000001495 0.000001043 45 1 0.000001883 -0.000000034 0.000000395 46 1 -0.000003002 0.000001320 -0.000000299 47 1 -0.000002963 0.000003387 0.000000322 48 1 -0.000002352 0.000002566 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005516 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.91D-11 DEPred=-4.54D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.11026474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73991 0.26009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 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-3.14140 D97 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 -0.00000 0.00000 -0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.577227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099845 6.702089 2 9 0 -1.709370 11.024743 3.033179 3 9 0 2.316050 9.186777 -0.079999 4 8 0 1.179735 8.318074 4.482422 5 7 0 1.080719 11.283618 4.984207 6 7 0 2.361051 11.070238 5.349735 7 7 0 2.169857 13.016214 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571152 4.011308 12.033605 10 6 0 2.970073 12.136240 4.868193 11 6 0 0.988188 12.440468 4.307634 12 6 0 0.046266 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255323 7.085043 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169788 7.374152 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523233 11.316916 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202979 6.285363 10.081252 22 6 0 0.691524 5.673580 10.937464 23 6 0 1.888500 5.153227 10.435198 24 6 0 2.174754 5.253203 9.071242 25 6 0 1.270546 5.864692 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180642 1.990400 28 6 0 1.312083 9.638368 0.689192 29 6 0 0.412580 10.539321 0.150876 30 6 0 -0.617436 11.000294 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028806 12.286914 4.998408 33 1 0 0.053855 12.812392 3.921324 34 1 0 1.008405 7.866712 5.325723 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727059 7.230039 8.978982 37 1 0 -1.115741 6.699171 10.485762 38 1 0 0.474545 5.601385 11.993170 39 1 0 3.099658 4.850665 8.684555 40 1 0 1.485460 5.937134 7.167383 41 1 0 1.940661 8.479209 2.377249 42 1 0 0.521426 10.872236 -0.870348 43 1 0 -1.345853 11.710566 0.596876 44 1 0 -0.908392 10.830185 5.203844 45 1 0 0.195535 9.918139 6.240521 46 1 0 -0.401520 6.452382 3.719471 47 1 0 -2.168090 6.508991 3.625463 48 1 0 -1.191309 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380005 3.414400 5.618627 3.009327 0.000000 6 N 6.192337 4.683678 5.747301 3.118036 1.348478 7 N 7.487626 4.518332 5.757470 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572981 13.232542 9.015957 10.429898 10 C 7.357265 5.147805 5.797559 4.234681 2.076074 11 C 6.301030 3.302323 5.621481 4.130542 1.343359 12 C 3.965776 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477731 4.997949 5.947313 18 C 2.538716 6.272165 8.767031 4.106248 5.462210 19 C 8.172784 11.462230 12.324358 7.987082 9.424570 20 C 3.975968 7.545816 9.497680 4.781325 6.237377 21 C 4.689598 8.625907 10.863459 6.114795 7.253296 22 C 6.060854 9.842610 11.677591 6.992801 8.189339 23 C 6.749917 10.109859 11.270390 6.778949 8.243028 24 C 6.283563 9.211694 9.961836 5.607207 7.366592 25 C 4.971300 7.901909 9.003831 4.474280 6.315894 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525189 1.356578 4.054270 3.667802 3.344513 32 H 8.274130 6.195310 6.191495 4.912752 3.114164 33 H 6.218845 2.663354 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055238 6.847547 37 H 4.412085 8.637359 11.384229 6.627983 7.490574 38 H 6.755335 10.698773 12.728220 8.018044 9.043273 39 H 7.106301 9.653188 9.809858 5.776413 7.691006 40 H 4.913042 7.292623 7.985900 3.601577 5.789212 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321897 6.404437 3.345359 2.051927 45 H 3.620770 3.891052 6.706747 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561888 5.209360 47 H 3.540357 4.577471 6.403787 3.900653 5.932791 48 H 4.648127 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006431 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849836 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204470 4.416957 2.956869 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448895 8.093880 2.300771 7.744608 7.703627 18 C 5.726560 7.611442 1.376269 6.844332 7.031901 19 C 8.870113 11.088815 6.465763 1.159165 9.978335 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201148 9.237234 3.728506 4.819447 8.454407 22 C 7.945688 10.063153 4.866929 3.500989 9.153896 23 C 7.816410 10.028668 5.071023 2.586543 8.995766 24 C 6.908127 9.155870 4.228953 3.502546 8.103971 25 C 6.045040 8.246367 2.849688 4.821681 7.312685 26 C 3.639750 4.166816 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173060 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863239 5.143185 29 C 5.577324 5.074915 7.181752 13.920876 5.598572 30 C 5.306239 4.737847 6.659901 13.749199 5.426194 31 C 4.388565 4.271639 5.337406 12.510644 4.784023 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475559 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335355 8.951981 3.340207 7.704441 8.568938 37 H 7.587693 9.486836 4.073722 5.620266 8.821149 38 H 8.809228 10.877761 5.824967 3.481229 9.984853 39 H 7.095749 9.354226 4.862769 3.484676 8.225631 40 H 5.515366 7.699851 2.492520 5.633741 6.776376 41 H 3.965581 4.901112 4.926607 10.764101 4.542947 42 H 6.489441 5.761341 8.250320 14.929339 6.365880 43 H 6.061421 5.212369 7.413745 14.637427 6.087082 44 H 3.281489 3.902383 3.765425 10.639973 4.106206 45 H 2.609654 4.194217 2.692460 8.935618 3.808059 46 H 5.622647 7.067051 2.926140 9.532354 6.707715 47 H 6.655164 7.842921 3.442545 10.482088 7.720818 48 H 5.889255 6.796278 4.133888 11.228935 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643585 4.773659 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731222 8.840064 8.887355 8.883167 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522844 6.303609 6.508263 6.130713 6.727514 22 C 9.478050 7.376855 7.568550 7.321244 7.830958 23 C 9.563550 7.551231 7.590092 7.509481 7.869109 24 C 8.703832 6.694730 6.549660 6.559680 6.806529 25 C 7.658366 5.494635 5.295500 5.201496 5.506292 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769670 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077284 2.825529 3.692167 4.707532 5.891263 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922949 5.584499 5.823648 4.937168 5.689685 37 H 8.692427 6.476399 6.810651 6.305107 7.012927 38 H 10.300697 8.246708 8.533919 8.253620 8.808246 39 H 9.012261 7.143697 6.881403 7.027708 7.141095 40 H 7.121714 4.993689 4.564478 4.567913 4.731875 41 H 4.508344 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764014 2.446868 2.417011 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468961 7.879734 11.890311 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432963 7.716138 32 H 7.052052 8.484761 7.715495 10.082930 8.017577 33 H 5.477829 7.192273 7.023138 11.447394 8.015580 34 H 2.482993 4.227697 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720945 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663574 4.600960 9.540951 5.745950 45 H 2.627853 3.925919 3.451818 7.858094 4.312728 46 H 2.745332 4.785572 4.143134 8.473785 5.016498 47 H 2.699557 4.527752 4.395855 9.378595 5.559726 48 H 3.427598 5.714355 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015668 9.055808 9.006738 7.895925 6.684614 27 C 8.710154 9.624331 9.379914 8.153306 7.059982 28 C 10.087064 11.005986 10.743993 9.499086 8.426178 29 C 10.820695 11.836542 11.702804 10.517663 9.367352 30 C 10.277190 11.386837 11.413551 10.326487 9.094321 31 C 8.920614 10.049478 10.131261 9.093677 7.833734 32 H 8.930952 9.494525 9.221121 8.336580 7.697457 33 H 8.978463 10.029730 10.220532 9.389420 8.261671 34 H 5.155888 6.033397 5.851863 4.713779 3.531425 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717535 7.434478 6.438746 42 H 11.895449 12.902689 12.743285 11.538727 10.407953 43 H 10.986008 12.145940 12.257744 11.220833 9.958785 44 H 6.703889 7.875576 8.210817 7.454213 6.206378 45 H 5.301612 6.350084 6.570071 5.804474 4.638563 46 H 6.367069 7.341709 7.213389 6.059428 4.839718 47 H 6.751954 7.895610 8.041548 7.077698 5.777248 48 H 7.782839 8.869975 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156701 5.741492 6.295215 6.289754 33 H 3.372154 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321522 9.153157 10.512183 11.130695 10.464707 38 H 10.034536 10.649921 12.032399 12.830704 12.332758 39 H 8.115946 8.191273 9.489118 10.602116 10.550890 40 H 5.859806 6.114936 7.462986 8.459466 8.282734 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744146 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760225 9.330522 8.029698 5.263587 5.198599 37 H 9.090242 9.370180 9.046064 5.700978 6.825395 38 H 10.980984 10.308043 10.831911 7.061980 8.935436 39 H 9.390447 8.351573 9.764957 4.975101 8.040534 40 H 7.078903 7.175846 7.736638 2.709717 5.586507 41 H 3.358034 5.072420 4.971989 3.152420 4.414308 42 H 3.376654 6.981785 5.190659 6.903739 5.944637 43 H 2.129093 6.970841 3.771625 6.532972 4.526656 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352684 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846362 10.143831 7.368291 5.441942 42 H 10.992158 12.208850 13.901588 11.584591 9.481018 43 H 9.604298 11.088602 13.058003 11.499189 9.193498 44 H 5.524515 6.708720 8.680311 7.995903 5.790334 45 H 4.823547 5.486645 7.197582 6.331392 4.286185 46 H 5.803045 6.808355 8.363359 6.282977 3.964122 47 H 5.430701 6.943148 8.821892 7.489567 5.120610 48 H 6.718802 8.075276 9.859766 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458478827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060073120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000101 0.000003411 0.000000988 2 9 0.000002057 0.000003023 0.000001371 3 9 -0.000001130 -0.000000828 -0.000000498 4 8 -0.000000586 -0.000000715 -0.000000356 5 7 0.000003097 -0.000000743 0.000000457 6 7 0.000002928 -0.000002307 -0.000000027 7 7 0.000004801 -0.000001783 0.000000560 8 7 -0.000001042 0.000000671 0.000000002 9 7 -0.000003019 -0.000005459 -0.000002332 10 6 0.000003965 -0.000002950 0.000000065 11 6 0.000004111 -0.000000406 0.000000848 12 6 0.000001976 0.000000370 0.000000571 13 6 0.000000312 0.000000632 0.000000260 14 6 -0.000000613 0.000002112 0.000000485 15 6 -0.000002328 0.000002366 0.000000166 16 6 -0.000000559 0.000001930 0.000000455 17 6 -0.000000422 0.000002195 0.000000552 18 6 -0.000000919 0.000000787 -0.000000023 19 6 -0.000002470 -0.000004546 -0.000001759 20 6 -0.000001365 -0.000000554 -0.000000477 21 6 -0.000001029 -0.000000600 -0.000000457 22 6 -0.000001518 -0.000001834 -0.000000851 23 6 -0.000002256 -0.000003079 -0.000001480 24 6 -0.000002531 -0.000003070 -0.000001583 25 6 -0.000002182 -0.000001783 -0.000001023 26 6 0.000000392 0.000000856 0.000000356 27 6 -0.000000408 -0.000000108 -0.000000163 28 6 -0.000000352 0.000000128 -0.000000008 29 6 0.000000534 0.000001308 0.000000505 30 6 0.000001347 0.000002302 0.000000943 31 6 0.000001227 0.000002067 0.000000907 32 1 0.000004201 -0.000004157 -0.000000275 33 1 0.000004422 0.000000730 0.000001230 34 1 -0.000000811 -0.000000745 -0.000000397 35 1 0.000000051 0.000003172 0.000000941 36 1 -0.000000301 0.000002622 0.000000699 37 1 -0.000000398 0.000000330 0.000000013 38 1 -0.000001152 -0.000001912 -0.000000802 39 1 -0.000003130 -0.000004054 -0.000001909 40 1 -0.000002404 -0.000001778 -0.000001066 41 1 -0.000001112 -0.000001044 -0.000000567 42 1 0.000000554 0.000001463 0.000000563 43 1 0.000002030 0.000003241 0.000001421 44 1 0.000002578 0.000001512 0.000001031 45 1 0.000001883 -0.000000043 0.000000421 46 1 -0.000003000 0.000001317 -0.000000296 47 1 -0.000002970 0.000003379 0.000000322 48 1 -0.000002360 0.000002574 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001875 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 0.000000028 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 3.37D-11 DEPred=-4.58D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.79393011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 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-0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.455985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901374 8.099803 6.702074 2 9 0 -1.709355 11.024762 3.033200 3 9 0 2.316024 9.186771 -0.080017 4 8 0 1.179728 8.318048 4.482405 5 7 0 1.080744 11.283597 4.984203 6 7 0 2.361083 11.070198 5.349697 7 7 0 2.169881 13.016197 4.216805 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571164 4.011369 12.033634 10 6 0 2.970104 12.136202 4.868160 11 6 0 0.988208 12.440462 4.307656 12 6 0 0.046287 10.312471 5.238153 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255446 8.315260 4.392887 15 6 0 -1.255351 7.085053 3.484840 16 6 0 -1.424484 7.891932 5.821391 17 6 0 -2.169805 7.374113 8.069774 18 6 0 -0.875855 7.028286 7.794868 19 6 0 2.817535 4.523280 11.316938 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203012 6.285317 10.081245 22 6 0 0.691495 5.673549 10.937463 23 6 0 1.888504 5.153258 10.435213 24 6 0 2.174788 5.253280 9.071267 25 6 0 1.270575 5.864755 8.223009 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219073 9.180633 1.990389 28 6 0 1.312067 9.638368 0.689184 29 6 0 0.412572 10.539336 0.150880 30 6 0 -0.617433 11.000315 0.958861 31 6 0 -0.707417 10.540690 2.257250 32 1 0 4.028841 12.286863 4.998352 33 1 0 0.053868 12.812401 3.921375 34 1 0 1.008403 7.866694 5.325711 35 1 0 -2.084546 8.968652 4.122050 36 1 0 -2.727082 7.229986 8.978961 37 1 0 -1.115802 6.699074 10.485743 38 1 0 0.474492 5.601317 11.993161 39 1 0 3.099717 4.850791 8.684592 40 1 0 1.485513 5.937231 7.167408 41 1 0 1.940642 8.479189 2.377228 42 1 0 0.521415 10.872257 -0.870342 43 1 0 -1.345844 11.710598 0.596900 44 1 0 -0.908367 10.830177 5.203860 45 1 0 0.195564 9.918118 6.240521 46 1 0 -0.401551 6.452381 3.719449 47 1 0 -2.168122 6.509010 3.625457 48 1 0 -1.191344 7.382906 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841170 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650802 4.215838 4.781374 0.000000 5 N 5.380046 3.414390 5.618623 3.009332 0.000000 6 N 6.192384 4.683662 5.747270 3.118032 1.348478 7 N 7.487664 4.518318 5.757476 4.808695 2.185639 8 N 2.551289 5.224843 7.397070 2.801741 4.519853 9 N 9.329233 12.572962 13.232562 9.015959 10.429860 10 C 7.357310 5.147787 5.797536 4.234684 2.076073 11 C 6.301063 3.302316 5.621501 4.130558 1.343359 12 C 3.965812 2.907139 5.890826 2.415277 1.441416 13 C 3.993309 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753625 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298889 17 C 1.712432 6.237494 9.477736 4.997960 5.947343 18 C 2.538716 6.272163 8.767038 4.106254 5.462215 19 C 8.172785 11.462212 12.324376 7.987085 9.424535 20 C 3.975968 7.545807 9.497690 4.781330 6.237368 21 C 4.689597 8.625911 10.863481 6.114816 7.253321 22 C 6.060853 9.842608 11.677614 6.992819 8.189351 23 C 6.749918 10.109844 11.270406 6.778952 8.243000 24 C 6.283565 9.211667 9.961841 5.607192 7.366529 25 C 4.971303 7.901884 9.003832 4.474262 6.315834 26 C 5.201643 2.364701 3.614795 2.347822 2.873778 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605158 29 C 7.736387 3.611922 2.346460 4.927956 4.935726 30 C 6.827434 2.344307 3.601858 4.779091 4.378063 31 C 5.525200 1.356578 4.054270 3.667801 3.344504 32 H 8.274178 6.195289 6.191457 4.912752 3.114164 33 H 6.218868 2.663356 5.854373 4.667068 2.126339 34 H 4.151514 4.755545 5.716149 0.971719 3.434689 35 H 2.842293 2.356682 6.088510 3.347929 4.015139 36 H 2.443599 7.126581 10.551161 6.055251 6.847583 37 H 4.412082 8.637377 11.384259 6.628017 7.490635 38 H 6.755332 10.698778 12.728250 8.018070 9.043304 39 H 7.106304 9.653151 9.809855 5.776384 7.690912 40 H 4.913048 7.292587 7.985889 3.601533 5.789115 41 H 6.503334 4.498079 2.584499 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895570 43 H 7.261588 2.556965 4.498578 5.743262 5.031808 44 H 3.697521 2.321898 6.404439 3.345359 2.051926 45 H 3.620818 3.891052 6.706744 2.572892 2.055824 46 H 4.226011 4.804992 5.412767 2.561886 5.209362 47 H 3.540318 4.577472 6.403789 3.900652 5.932791 48 H 4.648104 3.726062 4.680297 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840779 6.682901 0.000000 9 N 9.796243 12.006388 7.607506 0.000000 10 C 1.318768 1.356101 6.142724 10.849803 0.000000 11 C 2.201876 1.317602 5.759320 11.722287 2.081982 12 C 2.438211 3.586494 3.289142 9.914999 3.465775 13 C 3.204461 4.416962 2.956864 9.967430 4.226270 14 C 4.645907 5.819165 2.464154 10.010028 5.716709 15 C 5.695407 6.888138 3.133943 10.287111 6.729201 16 C 4.965319 6.461598 1.301107 8.866072 6.183436 17 C 6.448939 8.093908 2.300771 7.744609 7.703667 18 C 5.726577 7.611447 1.376269 6.844334 7.031915 19 C 8.870087 11.088778 6.465766 1.159165 9.978307 20 C 6.204464 8.280975 2.455568 5.378261 7.499946 21 C 7.201195 9.237263 3.728509 4.819447 8.454453 22 C 7.945720 10.063168 4.866931 3.500989 9.153927 23 C 7.816392 10.028638 5.071025 2.586543 8.995746 24 C 6.908062 9.155801 4.228954 3.502547 8.103903 25 C 6.044979 8.246305 2.849687 4.821681 7.312624 26 C 3.639730 4.166817 4.413381 11.320058 4.272184 27 C 4.019899 4.535692 5.173062 11.537781 4.481413 28 C 4.987079 4.958798 6.515460 12.863250 5.143161 29 C 5.577294 5.074910 7.181753 13.920880 5.598543 30 C 5.306212 4.737837 6.659899 13.749194 5.426167 31 C 4.388542 4.271631 5.337402 12.510635 4.784001 32 H 2.094071 2.144406 6.871431 10.871452 1.077299 33 H 3.224688 2.146234 6.090811 12.475507 3.139757 34 H 3.477464 5.394078 1.976847 8.150308 4.720839 35 H 5.068257 5.872967 3.315119 10.915808 6.011617 36 H 7.335408 8.952017 3.340207 7.704442 8.568989 37 H 7.587781 9.486903 4.073727 5.620265 8.821237 38 H 8.809285 10.877799 5.824971 3.481228 9.984911 39 H 7.095641 9.354121 4.862768 3.484677 8.225519 40 H 5.515256 7.699752 2.492518 5.633741 6.776267 41 H 3.965560 4.901125 4.926612 10.764117 4.542937 42 H 6.489410 5.761334 8.250322 14.929345 6.365849 43 H 6.061395 5.212353 7.413742 14.637418 6.087053 44 H 3.281491 3.902380 3.765404 10.639932 4.106206 45 H 2.609661 4.194216 2.692441 8.935576 3.808063 46 H 5.622641 7.067057 2.926165 9.532402 6.707713 47 H 6.655159 7.842923 3.442564 10.482130 7.720814 48 H 5.889243 6.796281 4.133904 11.228973 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056519 4.643607 4.773669 3.904012 4.684165 18 C 6.702763 4.262981 4.240913 3.657030 4.327075 19 C 10.731181 8.840032 8.887348 8.883174 9.191998 20 C 7.543052 5.242796 5.253156 4.913394 5.438851 21 C 8.522860 6.303622 6.508277 6.130718 6.727521 22 C 9.478053 7.376857 7.568559 7.321249 7.830973 23 C 9.563515 7.551203 7.590086 7.509486 7.869138 24 C 8.703766 6.694676 6.549640 6.559685 6.806570 25 C 7.658306 5.494581 5.295478 5.201499 5.506330 26 C 3.282513 2.527398 1.516877 2.515965 3.004962 27 C 4.006184 3.633793 2.525196 3.555856 3.570380 28 C 4.588023 4.769668 3.793192 4.696824 4.574576 29 C 4.606997 5.105485 4.333715 5.071826 5.082256 30 C 3.983282 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122992 6.638065 7.567842 33 H 1.077285 2.825529 3.692182 4.707537 5.891276 34 H 4.685744 2.629669 1.919821 2.489254 3.020653 35 H 4.640014 2.755355 2.157844 1.089808 2.154425 36 H 7.922974 5.584526 5.823660 4.937166 5.689671 37 H 8.692476 6.476441 6.810679 6.305113 7.012923 38 H 10.300718 8.246724 8.533936 8.253626 8.808255 39 H 9.012166 7.143621 6.881370 7.027711 7.141146 40 H 7.121622 4.993608 4.564438 4.567915 4.731928 41 H 4.508366 3.890295 2.720843 3.782160 3.658524 42 H 5.430361 6.152464 5.413039 6.115312 6.038826 43 H 4.444121 5.043215 4.676256 5.093722 5.453811 44 H 2.644465 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175316 4.172207 2.769833 2.157074 1.088250 47 H 6.753513 4.687292 3.498993 2.164362 1.088462 48 H 5.815333 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192243 5.725321 10.266961 6.739079 27 C 4.829671 7.190753 6.535541 10.546589 7.370390 28 C 6.072751 8.468967 7.879739 11.890321 8.746486 29 C 6.522133 8.910453 8.509880 12.909594 9.522337 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559769 11.432955 7.716135 32 H 7.052061 8.484808 7.715516 10.082907 8.017586 33 H 5.477828 7.192281 7.023128 11.447346 8.015557 34 H 2.482997 4.227709 3.217156 7.095504 3.813922 35 H 2.117255 4.258444 4.326147 9.775385 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666326 3.396783 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143748 41 H 4.850898 7.107887 6.276034 9.815120 6.929834 42 H 7.579456 9.970223 9.581980 13.932389 10.590948 43 H 6.471762 8.679162 8.599749 13.561360 9.809287 44 H 3.046474 4.663589 4.600952 9.540913 5.745930 45 H 2.627861 3.925951 3.451820 7.858054 4.312712 46 H 2.745334 4.785566 4.143148 8.473830 5.016524 47 H 2.699555 4.527732 4.395860 9.378634 5.559745 48 H 3.427597 5.714345 5.376033 10.151435 6.476094 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015682 9.055819 9.006736 7.895910 6.684599 27 C 8.710173 9.624349 9.379922 8.153301 7.059975 28 C 10.087082 11.006004 10.744002 9.499084 8.426174 29 C 10.820710 11.836555 11.702808 10.517656 9.367344 30 C 10.277200 11.386845 11.413547 10.326473 9.094306 31 C 8.920623 10.049483 10.131254 9.093659 7.833716 32 H 8.931010 9.494569 9.221107 8.336512 7.697397 33 H 8.978464 10.029719 10.220491 9.389355 8.261611 34 H 5.155908 6.033413 5.851865 4.713764 3.531407 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911762 4.236141 5.266603 5.286228 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292178 9.094483 8.717549 7.434479 6.438744 42 H 11.895464 12.902703 12.743290 11.538722 10.407946 43 H 10.986015 12.145944 12.257737 11.220815 9.958769 44 H 6.703891 7.875568 8.210782 7.454157 6.206325 45 H 5.301628 6.350085 6.570036 5.804408 4.638497 46 H 6.367085 7.341734 7.213430 6.059482 4.839769 47 H 6.751954 7.895621 8.041583 7.077751 5.777299 48 H 7.782849 8.869992 8.853415 7.735768 6.466143 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156852 5.156674 5.741455 6.295175 6.289718 33 H 3.372182 4.275061 4.701554 4.417253 3.537060 34 H 3.182257 3.590987 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235233 8.259376 9.530763 9.937013 9.109775 37 H 8.321548 9.153186 10.512211 11.130720 10.464728 38 H 10.034554 10.649946 12.032424 12.830724 12.332772 39 H 8.115921 8.191258 9.489106 10.602100 10.550866 40 H 5.859776 6.114914 7.462968 8.459446 8.282709 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744119 0.000000 33 H 2.917112 4.151684 0.000000 34 H 4.416984 5.363591 5.229083 0.000000 35 H 2.800941 7.010844 4.403123 3.497062 0.000000 36 H 7.760232 9.330581 8.029708 5.263600 5.198595 37 H 9.090263 9.370283 9.046094 5.701010 6.825396 38 H 10.980996 10.308117 10.831915 7.062003 8.935436 39 H 9.390418 8.351455 9.764869 4.975073 8.040532 40 H 7.078872 7.175733 7.736556 2.709670 5.586505 41 H 3.358035 5.072400 4.972025 3.152423 4.414308 42 H 3.376654 6.981741 5.190694 6.903740 5.944638 43 H 2.129093 6.970804 3.771644 6.532972 4.526658 44 H 2.967608 5.151717 2.549486 3.531442 2.453362 45 H 4.131515 4.674180 3.711522 2.388708 3.253967 46 H 4.352683 7.436743 6.379501 2.562875 3.053879 47 H 4.501122 8.583168 6.690109 3.850257 2.510663 48 H 3.199862 7.605600 5.764108 3.660772 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289723 0.000000 40 H 4.764336 4.284693 4.941953 2.467358 0.000000 41 H 8.181139 8.846394 10.143861 7.368282 5.441923 42 H 10.992162 12.208874 13.901608 11.584578 9.481001 43 H 9.604303 11.088621 13.058013 11.499162 9.193472 44 H 5.524535 6.708750 8.680316 7.995829 5.790259 45 H 4.823584 5.486696 7.197599 6.331302 4.286088 46 H 5.803036 6.808359 8.363377 6.283043 3.964192 47 H 5.430676 6.943128 8.821892 7.489637 5.120683 48 H 6.718789 8.075275 9.859778 7.988860 5.621881 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375704 6.438427 6.187959 4.650315 4.327087 47 H 4.724577 6.817899 6.074934 4.769782 4.903834 48 H 3.318899 5.105521 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458021496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059615839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000011 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1994 1020. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3142 2652. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000005 0.000003516 0.000001065 2 9 0.000002086 0.000002979 0.000001374 3 9 -0.000001193 -0.000000810 -0.000000462 4 8 -0.000000422 -0.000000779 -0.000000280 5 7 0.000002670 -0.000000782 0.000000790 6 7 0.000002969 -0.000002438 -0.000000210 7 7 0.000004662 -0.000001853 0.000000688 8 7 -0.000000937 0.000000654 -0.000000160 9 7 -0.000002964 -0.000005521 -0.000002316 10 6 0.000003996 -0.000002617 0.000000079 11 6 0.000004326 -0.000000738 0.000000421 12 6 0.000002085 0.000000587 0.000000599 13 6 0.000000125 0.000000658 0.000000354 14 6 -0.000000469 0.000002247 0.000000470 15 6 -0.000002428 0.000002332 0.000000142 16 6 -0.000000845 0.000001916 0.000000474 17 6 -0.000000472 0.000002214 0.000000537 18 6 -0.000000967 0.000000813 0.000000117 19 6 -0.000002712 -0.000004361 -0.000001938 20 6 -0.000001418 -0.000000544 -0.000000468 21 6 -0.000000995 -0.000000591 -0.000000309 22 6 -0.000001547 -0.000001799 -0.000000883 23 6 -0.000002111 -0.000003175 -0.000001362 24 6 -0.000002636 -0.000003044 -0.000001624 25 6 -0.000001982 -0.000001926 -0.000001058 26 6 0.000000415 0.000000877 0.000000311 27 6 -0.000000450 -0.000000162 0.000000011 28 6 -0.000000240 0.000000151 -0.000000301 29 6 0.000000531 0.000001307 0.000000552 30 6 0.000001265 0.000002304 0.000001130 31 6 0.000001223 0.000002081 0.000000725 32 1 0.000004215 -0.000004186 -0.000000234 33 1 0.000004533 0.000000835 0.000001276 34 1 -0.000000821 -0.000000722 -0.000000466 35 1 0.000000053 0.000003106 0.000000937 36 1 -0.000000287 0.000002555 0.000000721 37 1 -0.000000372 0.000000364 0.000000016 38 1 -0.000001159 -0.000001880 -0.000000800 39 1 -0.000003126 -0.000004082 -0.000001935 40 1 -0.000002412 -0.000001805 -0.000001079 41 1 -0.000001116 -0.000001027 -0.000000516 42 1 0.000000584 0.000001452 0.000000537 43 1 0.000002029 0.000003227 0.000001424 44 1 0.000002621 0.000001484 0.000001067 45 1 0.000001884 -0.000000099 0.000000384 46 1 -0.000002962 0.000001320 -0.000000299 47 1 -0.000002910 0.000003438 0.000000331 48 1 -0.000002310 0.000002528 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005521 RMS 0.000001878 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 0.000000056 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= 4.91D-11 DEPred=-1.46D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.05260926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36091 0.63909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.650993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099831 6.702084 2 9 0 -1.709365 11.024750 3.033186 3 9 0 2.316040 9.186773 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070224 5.349722 7 7 0 2.169866 13.016207 4.216801 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571156 4.011329 12.033615 10 6 0 2.970084 12.136227 4.868181 11 6 0 0.988196 12.440466 4.307640 12 6 0 0.046273 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255333 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169794 7.374139 8.069784 18 6 0 -0.875850 7.028294 7.794871 19 6 0 2.817529 4.523249 11.316923 20 6 0 0.070060 6.386976 8.713326 21 6 0 -0.202992 6.285344 10.081249 22 6 0 0.691513 5.673566 10.937463 23 6 0 1.888501 5.153238 10.435203 24 6 0 2.174767 5.253233 9.071251 25 6 0 1.270558 5.864717 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539325 0.150877 30 6 0 -0.617435 11.000301 0.958851 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028819 12.286895 4.998388 33 1 0 0.053861 12.812395 3.921340 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727067 7.230020 8.978975 37 1 0 -1.115765 6.699131 10.485755 38 1 0 0.474524 5.601356 11.993166 39 1 0 3.099681 4.850715 8.684569 40 1 0 1.485481 5.937173 7.167392 41 1 0 1.940654 8.479202 2.377241 42 1 0 0.521422 10.872242 -0.870346 43 1 0 -1.345850 11.710577 0.596884 44 1 0 -0.908383 10.830183 5.203850 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401531 6.452382 3.719464 47 1 0 -2.168101 6.508998 3.625462 48 1 0 -1.191321 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380020 3.414396 5.618626 3.009328 0.000000 6 N 6.192354 4.683672 5.747291 3.118034 1.348478 7 N 7.487640 4.518327 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572975 13.232549 9.015958 10.429885 10 C 7.357281 5.147799 5.797552 4.234682 2.076074 11 C 6.301043 3.302320 5.621488 4.130547 1.343359 12 C 3.965789 2.907140 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991417 5.466272 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947324 18 C 2.538716 6.272165 8.767034 4.106250 5.462213 19 C 8.172785 11.462224 12.324364 7.987083 9.424558 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625910 10.863467 6.114803 7.253308 22 C 6.060854 9.842610 11.677600 6.992808 8.189345 23 C 6.749917 10.109854 11.270395 6.778950 8.243018 24 C 6.283564 9.211684 9.961837 5.607200 7.366568 25 C 4.971301 7.901900 9.003830 4.474273 6.315871 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378070 31 C 5.525193 1.356578 4.054270 3.667802 3.344510 32 H 8.274147 6.195303 6.191483 4.912752 3.114164 33 H 6.218854 2.663354 5.854345 4.667054 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126576 10.551158 6.055243 6.847561 37 H 4.412083 8.637367 11.384241 6.627996 7.490600 38 H 6.755334 10.698776 12.728231 8.018054 9.043287 39 H 7.106302 9.653174 9.809855 5.776401 7.690970 40 H 4.913045 7.292609 7.985894 3.601559 5.789174 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697499 2.321898 6.404438 3.345359 2.051926 45 H 3.620787 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540343 4.577472 6.403787 3.900652 5.932791 48 H 4.648119 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796263 12.006416 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849825 0.000000 11 C 2.201876 1.317602 5.759329 11.722317 2.081982 12 C 2.438211 3.586494 3.289153 9.915022 3.465775 13 C 3.204467 4.416959 2.956867 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133932 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093891 2.300771 7.744609 7.703642 18 C 5.726567 7.611444 1.376269 6.844333 7.031906 19 C 8.870104 11.088803 6.465764 1.159165 9.978325 20 C 6.204462 8.280981 2.455568 5.378261 7.499945 21 C 7.201167 9.237247 3.728508 4.819447 8.454426 22 C 7.945702 10.063161 4.866930 3.500990 9.153909 23 C 7.816403 10.028658 5.071024 2.586543 8.995759 24 C 6.908102 9.155844 4.228953 3.502546 8.103945 25 C 6.045016 8.246343 2.849687 4.821681 7.312662 26 C 3.639743 4.166816 4.413382 11.320060 4.272194 27 C 4.019916 4.535688 5.173060 11.537775 4.481424 28 C 4.987099 4.958796 6.515458 12.863243 5.143177 29 C 5.577314 5.074914 7.181752 13.920877 5.598562 30 C 5.306230 4.737843 6.659900 13.749197 5.426185 31 C 4.388557 4.271636 5.337405 12.510641 4.784016 32 H 2.094071 2.144406 6.871434 10.871470 1.077299 33 H 3.224688 2.146233 6.090822 12.475542 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335374 8.951995 3.340207 7.704441 8.568957 37 H 7.587728 9.486864 4.073724 5.620265 8.821185 38 H 8.809251 10.877778 5.824969 3.481229 9.984877 39 H 7.095707 9.354185 4.862769 3.484676 8.225588 40 H 5.515323 7.699812 2.492519 5.633741 6.776333 41 H 3.965575 4.901116 4.926609 10.764106 4.542944 42 H 6.489431 5.761338 8.250321 14.929341 6.365870 43 H 6.061412 5.212363 7.413744 14.637424 6.087072 44 H 3.281489 3.902382 3.765417 10.639959 4.106206 45 H 2.609656 4.194217 2.692453 8.935603 3.808061 46 H 5.622644 7.067052 2.926148 9.532371 6.707714 47 H 6.655162 7.842921 3.442551 10.482102 7.720816 48 H 5.889251 6.796279 4.133894 11.228948 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773662 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731208 8.840053 8.887353 8.883170 9.191976 20 C 7.543062 5.242805 5.253157 4.913392 5.438839 21 C 8.522852 6.303616 6.508269 6.130715 6.727515 22 C 9.478054 7.376858 7.568554 7.321246 7.830962 23 C 9.563538 7.551222 7.590090 7.509483 7.869119 24 C 8.703807 6.694710 6.549652 6.559681 6.806544 25 C 7.658343 5.494615 5.295491 5.201497 5.506305 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707533 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922959 5.584509 5.823653 4.937167 5.689680 37 H 8.692449 6.476417 6.810663 6.305110 7.012925 38 H 10.300708 8.246716 8.533926 8.253622 8.808248 39 H 9.012225 7.143668 6.881390 7.027709 7.141113 40 H 7.121678 4.993658 4.564462 4.567913 4.731894 41 H 4.508351 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690187 9.049161 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484778 7.715503 10.082922 8.017580 33 H 5.477829 7.192278 7.023135 11.447378 8.015573 34 H 2.482995 4.227702 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850896 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581978 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046475 4.663580 4.600957 9.540938 5.745943 45 H 2.627856 3.925931 3.451820 7.858080 4.312723 46 H 2.745332 4.785569 4.143138 8.473800 5.016506 47 H 2.699556 4.527744 4.395856 9.378608 5.559732 48 H 3.427598 5.714351 5.376028 10.151412 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895919 6.684608 27 C 8.710162 9.624338 9.379917 8.153303 7.059979 28 C 10.087071 11.005993 10.743996 9.499084 8.426176 29 C 10.820701 11.836547 11.702805 10.517659 9.367348 30 C 10.277195 11.386841 11.413549 10.326481 9.094315 31 C 8.920618 10.049481 10.131259 9.093670 7.833727 32 H 8.930975 9.494543 9.221116 8.336554 7.697434 33 H 8.978466 10.029729 10.220519 9.389396 8.261649 34 H 5.155895 6.033404 5.851864 4.713773 3.531418 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717540 7.434477 6.438744 42 H 11.895455 12.902694 12.743287 11.538725 10.407949 43 H 10.986012 12.145942 12.257742 11.220826 9.958778 44 H 6.703892 7.875575 8.210805 7.454192 6.206358 45 H 5.301620 6.350086 6.570059 5.804450 4.638538 46 H 6.367074 7.341717 7.213402 6.059446 4.839736 47 H 6.751952 7.895612 8.041560 7.077716 5.777266 48 H 7.782842 8.869981 8.853394 7.735741 6.466118 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156692 5.741480 6.295202 6.289742 33 H 3.372163 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235227 8.259372 9.530759 9.937010 9.109772 37 H 8.321533 9.153168 10.512194 11.130705 10.464716 38 H 10.034544 10.649931 12.032409 12.830712 12.332765 39 H 8.115936 8.191266 9.489112 10.602109 10.550880 40 H 5.859794 6.114926 7.462977 8.459457 8.282723 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917096 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330544 8.029703 5.263591 5.198598 37 H 9.090251 9.370221 9.046079 5.700991 6.825396 38 H 10.980990 10.308073 10.831917 7.061989 8.935436 39 H 9.390435 8.351527 9.764923 4.975090 8.040533 40 H 7.078890 7.175801 7.736606 2.709698 5.586506 41 H 3.358034 5.072413 4.972001 3.152421 4.414308 42 H 3.376654 6.981770 5.190671 6.903739 5.944637 43 H 2.129093 6.970828 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711527 2.388713 3.253965 46 H 4.352684 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690102 3.850251 2.510663 48 H 3.199863 7.605609 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368286 5.441933 42 H 10.992160 12.208860 13.901596 11.584585 9.481010 43 H 9.604300 11.088610 13.058008 11.499178 9.193487 44 H 5.524523 6.708734 8.680315 7.995875 5.790305 45 H 4.823561 5.486666 7.197591 6.331358 4.286148 46 H 5.803041 6.808355 8.363364 6.283000 3.964147 47 H 5.430692 6.943139 8.821890 7.489593 5.120637 48 H 6.718797 8.075275 9.859770 7.988826 5.621849 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724577 6.817897 6.074932 4.769784 4.903831 48 H 3.318897 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458277336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059871642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1274 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2565 2453. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 0.000003447 0.000001014 2 9 0.000002023 0.000003031 0.000001401 3 9 -0.000001202 -0.000000802 -0.000000446 4 8 -0.000000544 -0.000000732 -0.000000341 5 7 0.000003119 -0.000000828 0.000000602 6 7 0.000002974 -0.000002289 -0.000000119 7 7 0.000004817 -0.000001765 0.000000594 8 7 -0.000001040 0.000000670 0.000000061 9 7 -0.000002934 -0.000005513 -0.000002255 10 6 0.000003894 -0.000002982 0.000000091 11 6 0.000004137 -0.000000382 0.000000728 12 6 0.000002004 0.000000418 0.000000577 13 6 0.000000287 0.000000556 0.000000337 14 6 -0.000000591 0.000002140 0.000000437 15 6 -0.000002342 0.000002359 0.000000171 16 6 -0.000000506 0.000001877 0.000000531 17 6 -0.000000443 0.000002191 0.000000573 18 6 -0.000000864 0.000000824 -0.000000184 19 6 -0.000002885 -0.000004266 -0.000002143 20 6 -0.000001382 -0.000000562 -0.000000460 21 6 -0.000001021 -0.000000617 -0.000000383 22 6 -0.000001309 -0.000001941 -0.000000913 23 6 -0.000002086 -0.000003184 -0.000001360 24 6 -0.000002581 -0.000003079 -0.000001346 25 6 -0.000002087 -0.000001832 -0.000001017 26 6 0.000000458 0.000000797 0.000000389 27 6 -0.000000342 -0.000000142 -0.000000227 28 6 -0.000000314 0.000000128 -0.000000080 29 6 0.000000559 0.000001277 0.000000542 30 6 0.000001367 0.000002320 0.000000880 31 6 0.000001131 0.000002157 0.000000852 32 1 0.000004196 -0.000004161 -0.000000276 33 1 0.000004396 0.000000770 0.000001228 34 1 -0.000000831 -0.000000728 -0.000000420 35 1 0.000000030 0.000003185 0.000000925 36 1 -0.000000307 0.000002601 0.000000706 37 1 -0.000000410 0.000000333 0.000000009 38 1 -0.000001176 -0.000001902 -0.000000842 39 1 -0.000003174 -0.000004019 -0.000001917 40 1 -0.000002414 -0.000001767 -0.000001064 41 1 -0.000001130 -0.000001038 -0.000000547 42 1 0.000000555 0.000001460 0.000000573 43 1 0.000002030 0.000003240 0.000001434 44 1 0.000002536 0.000001525 0.000001033 45 1 0.000001879 -0.000000065 0.000000424 46 1 -0.000002987 0.000001317 -0.000000293 47 1 -0.000002964 0.000003396 0.000000327 48 1 -0.000002347 0.000002576 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001875 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 0.000000050 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= -7.82D-11 DEPred=-2.65D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.31874163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55431 0.44569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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D97 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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 0.000013 0.000004 NO Predicted change in Energy=-1.136325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099820 6.702081 2 9 0 -1.709360 11.024756 3.033192 3 9 0 2.316032 9.186770 -0.080011 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080735 11.283606 4.984204 6 7 0 2.361072 11.070213 5.349711 7 7 0 2.169874 13.016202 4.216801 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571160 4.011347 12.033623 10 6 0 2.970093 12.136216 4.868172 11 6 0 0.988202 12.440464 4.307646 12 6 0 0.046279 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315260 4.392888 15 6 0 -1.255341 7.085050 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523263 11.316929 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203002 6.285329 10.081247 22 6 0 0.691503 5.673555 10.937462 23 6 0 1.888503 5.153247 10.435207 24 6 0 2.174778 5.253257 9.071258 25 6 0 1.270567 5.864736 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990394 28 6 0 1.312072 9.638366 0.689187 29 6 0 0.412575 10.539329 0.150879 30 6 0 -0.617434 11.000307 0.958855 31 6 0 -0.707419 10.540686 2.257246 32 1 0 4.028829 12.286881 4.998372 33 1 0 0.053865 12.812398 3.921353 34 1 0 1.008403 7.866701 5.325716 35 1 0 -2.084546 8.968648 4.122047 36 1 0 -2.727074 7.230005 8.978969 37 1 0 -1.115784 6.699100 10.485749 38 1 0 0.474507 5.601333 11.993163 39 1 0 3.099700 4.850754 8.684579 40 1 0 1.485498 5.937203 7.167400 41 1 0 1.940648 8.479195 2.377236 42 1 0 0.521419 10.872247 -0.870344 43 1 0 -1.345847 11.710586 0.596891 44 1 0 -0.908375 10.830181 5.203854 45 1 0 0.195554 9.918127 6.240521 46 1 0 -0.401540 6.452383 3.719459 47 1 0 -2.168110 6.509004 3.625461 48 1 0 -1.191331 7.382900 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215839 4.781374 0.000000 5 N 5.380032 3.414393 5.618625 3.009330 0.000000 6 N 6.192368 4.683668 5.747283 3.118033 1.348478 7 N 7.487651 4.518323 5.757474 4.808689 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329232 12.572969 13.232553 9.015957 10.429874 10 C 7.357294 5.147794 5.797546 4.234682 2.076074 11 C 6.301053 3.302318 5.621493 4.130551 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947333 18 C 2.538716 6.272164 8.767035 4.106252 5.462215 19 C 8.172785 11.462219 12.324367 7.987083 9.424548 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625912 10.863473 6.114809 7.253316 22 C 6.060853 9.842611 11.677606 6.992813 8.189350 23 C 6.749918 10.109850 11.270399 6.778950 8.243010 24 C 6.283564 9.211676 9.961837 5.607195 7.366549 25 C 4.971302 7.901892 9.003829 4.474267 6.315853 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378067 31 C 5.525197 1.356578 4.054270 3.667802 3.344507 32 H 8.274161 6.195297 6.191473 4.912751 3.114164 33 H 6.218862 2.663354 5.854356 4.667060 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126580 10.551159 6.055246 6.847572 37 H 4.412082 8.637374 11.384249 6.628006 7.490620 38 H 6.755333 10.698779 12.728240 8.018062 9.043298 39 H 7.106303 9.653162 9.809853 5.776391 7.690941 40 H 4.913046 7.292598 7.985889 3.601545 5.789144 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895573 43 H 7.261585 2.556965 4.498578 5.743262 5.031812 44 H 3.697509 2.321898 6.404439 3.345359 2.051926 45 H 3.620801 3.891052 6.706745 2.572892 2.055824 46 H 4.226018 4.804993 5.412766 2.561886 5.209360 47 H 3.540332 4.577472 6.403787 3.900652 5.932791 48 H 4.648113 3.726063 4.680294 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796254 12.006403 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849814 0.000000 11 C 2.201876 1.317602 5.759325 11.722304 2.081982 12 C 2.438211 3.586494 3.289149 9.915012 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888136 3.133936 10.287097 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448924 8.093900 2.300771 7.744608 7.703654 18 C 5.726572 7.611446 1.376269 6.844333 7.031911 19 C 8.870096 11.088792 6.465764 1.159165 9.978317 20 C 6.204464 8.280979 2.455568 5.378261 7.499946 21 C 7.201182 9.237257 3.728509 4.819447 8.454441 22 C 7.945712 10.063167 4.866931 3.500989 9.153920 23 C 7.816398 10.028649 5.071024 2.586543 8.995754 24 C 6.908082 9.155823 4.228953 3.502546 8.103925 25 C 6.044998 8.246325 2.849687 4.821681 7.312643 26 C 3.639738 4.166816 4.413382 11.320058 4.272189 27 C 4.019909 4.535689 5.173060 11.537776 4.481419 28 C 4.987091 4.958797 6.515458 12.863244 5.143171 29 C 5.577306 5.074912 7.181752 13.920877 5.598554 30 C 5.306223 4.737840 6.659900 13.749195 5.426177 31 C 4.388551 4.271633 5.337404 12.510637 4.784010 32 H 2.094071 2.144406 6.871432 10.871462 1.077299 33 H 3.224689 2.146233 6.090818 12.475527 3.139757 34 H 3.477467 5.394077 1.976846 8.150307 4.720840 35 H 5.068259 5.872969 3.315120 10.915808 6.011619 36 H 7.335390 8.952006 3.340207 7.704441 8.568972 37 H 7.587756 9.486887 4.073725 5.620265 8.821213 38 H 8.809269 10.877792 5.824969 3.481228 9.984896 39 H 7.095674 9.354152 4.862768 3.484676 8.225553 40 H 5.515289 7.699781 2.492518 5.633741 6.776299 41 H 3.965569 4.901120 4.926610 10.764109 4.542942 42 H 6.489422 5.761336 8.250321 14.929341 6.365861 43 H 6.061405 5.212358 7.413743 14.637420 6.087064 44 H 3.281490 3.902381 3.765412 10.639947 4.106206 45 H 2.609658 4.194217 2.692448 8.935591 3.808062 46 H 5.622642 7.067053 2.926154 9.532383 6.707713 47 H 6.655160 7.842922 3.442556 10.482113 7.720815 48 H 5.889248 6.796279 4.133898 11.228958 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731196 8.840044 8.887350 8.883171 9.191985 20 C 7.543059 5.242802 5.253156 4.913393 5.438843 21 C 8.522859 6.303621 6.508273 6.130716 6.727517 22 C 9.478056 7.376859 7.568557 7.321247 7.830966 23 C 9.563529 7.551214 7.590088 7.509484 7.869126 24 C 8.703787 6.694694 6.549646 6.559682 6.806555 25 C 7.658325 5.494599 5.295484 5.201497 5.506316 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633794 2.525196 3.555855 3.570379 28 C 4.588016 4.769669 3.793192 4.696824 4.574575 29 C 4.606992 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825530 3.692176 4.707535 5.891271 34 H 4.685742 2.629671 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089808 2.154425 36 H 7.922968 5.584518 5.823656 4.937167 5.689676 37 H 8.692466 6.476431 6.810672 6.305112 7.012923 38 H 10.300717 8.246723 8.533932 8.253624 8.808250 39 H 9.012196 7.143645 6.881379 7.027709 7.141127 40 H 7.121650 4.993633 4.564449 4.567913 4.731909 41 H 4.508357 3.890295 2.720843 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370387 28 C 6.072750 8.468965 7.879736 11.890316 8.746483 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778732 6.559769 11.432958 7.716137 32 H 7.052058 8.484791 7.715509 10.082915 8.017583 33 H 5.477829 7.192281 7.023134 11.447365 8.015568 34 H 2.482996 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107884 6.276030 9.815113 6.929830 42 H 7.579455 9.970222 9.581978 13.932386 10.590946 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046475 4.663585 4.600956 9.540927 5.745938 45 H 2.627858 3.925941 3.451821 7.858069 4.312719 46 H 2.745333 4.785567 4.143141 8.473811 5.016513 47 H 2.699555 4.527738 4.395857 9.378618 5.559736 48 H 3.427598 5.714349 5.376030 10.151421 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895914 6.684603 27 C 8.710167 9.624343 9.379918 8.153300 7.059976 28 C 10.087076 11.005998 10.743998 9.499083 8.426173 29 C 10.820705 11.836551 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413548 10.326476 9.094310 31 C 8.920622 10.049483 10.131257 9.093664 7.833721 32 H 8.930993 9.494557 9.221112 8.336533 7.697415 33 H 8.978469 10.029728 10.220508 9.389377 8.261631 34 H 5.155901 6.033408 5.851864 4.713768 3.531411 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717543 7.434476 6.438742 42 H 11.895459 12.902698 12.743288 11.538722 10.407947 43 H 10.986015 12.145944 12.257740 11.220820 9.958773 44 H 6.703894 7.875574 8.210795 7.454175 6.206343 45 H 5.301626 6.350087 6.570049 5.804430 4.638519 46 H 6.367077 7.341723 7.213413 6.059461 4.839750 47 H 6.751951 7.895614 8.041569 7.077731 5.777280 48 H 7.782844 8.869985 8.853403 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156685 5.741470 6.295191 6.289732 33 H 3.372170 4.275046 4.701538 4.417238 3.537048 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321541 9.153177 10.512203 11.130713 10.464723 38 H 10.034549 10.649938 12.032416 12.830718 12.332769 39 H 8.115927 8.191260 9.489107 10.602103 10.550872 40 H 5.859783 6.114918 7.462971 8.459450 8.282715 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613783 4.719058 5.486408 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744129 0.000000 33 H 2.917102 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760231 9.330561 8.029708 5.263595 5.198597 37 H 9.090259 9.370253 9.046092 5.701000 6.825397 38 H 10.980994 10.308096 10.831921 7.061996 8.935437 39 H 9.390426 8.351490 9.764897 4.975081 8.040532 40 H 7.078880 7.175766 7.736581 2.709683 5.586505 41 H 3.358034 5.072408 4.972010 3.152422 4.414308 42 H 3.376654 6.981758 5.190680 6.903740 5.944637 43 H 2.129093 6.970818 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453363 45 H 4.131516 4.674177 3.711525 2.388711 3.253966 46 H 4.352683 7.436744 6.379494 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199863 7.605605 5.764101 3.660767 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846383 10.143851 7.368281 5.441926 42 H 10.992161 12.208867 13.901602 11.584579 9.481004 43 H 9.604303 11.088617 13.058012 11.499169 9.193479 44 H 5.524529 6.708745 8.680318 7.995853 5.790283 45 H 4.823572 5.486683 7.197597 6.331331 4.286118 46 H 5.803038 6.808355 8.363368 6.283018 3.964167 47 H 5.430684 6.943132 8.821889 7.489612 5.120658 48 H 6.718793 8.075274 9.859772 7.988840 5.621863 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318897 5.105520 4.706291 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458460118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060054427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000003416 0.000001000 2 9 0.000002112 0.000002979 0.000001333 3 9 -0.000001103 -0.000000838 -0.000000520 4 8 -0.000000552 -0.000000734 -0.000000323 5 7 0.000002889 -0.000000687 0.000000505 6 7 0.000002882 -0.000002372 -0.000000024 7 7 0.000004719 -0.000001824 0.000000570 8 7 -0.000000991 0.000000674 -0.000000154 9 7 -0.000002977 -0.000005500 -0.000002301 10 6 0.000004038 -0.000002779 0.000000036 11 6 0.000004212 -0.000000561 0.000000781 12 6 0.000002058 0.000000439 0.000000566 13 6 0.000000229 0.000000666 0.000000221 14 6 -0.000000593 0.000002159 0.000000503 15 6 -0.000002375 0.000002363 0.000000158 16 6 -0.000000737 0.000001989 0.000000363 17 6 -0.000000488 0.000002242 0.000000550 18 6 -0.000000977 0.000000758 0.000000152 19 6 -0.000002609 -0.000004440 -0.000001884 20 6 -0.000001373 -0.000000557 -0.000000461 21 6 -0.000001018 -0.000000589 -0.000000375 22 6 -0.000001478 -0.000001837 -0.000000867 23 6 -0.000002200 -0.000003131 -0.000001396 24 6 -0.000002556 -0.000003090 -0.000001554 25 6 -0.000002099 -0.000001841 -0.000001050 26 6 0.000000346 0.000000912 0.000000298 27 6 -0.000000492 -0.000000098 -0.000000024 28 6 -0.000000295 0.000000122 -0.000000091 29 6 0.000000485 0.000001346 0.000000503 30 6 0.000001280 0.000002289 0.000001093 31 6 0.000001288 0.000002016 0.000000874 32 1 0.000004213 -0.000004166 -0.000000250 33 1 0.000004494 0.000000742 0.000001248 34 1 -0.000000795 -0.000000746 -0.000000416 35 1 0.000000084 0.000003119 0.000000957 36 1 -0.000000280 0.000002598 0.000000706 37 1 -0.000000384 0.000000365 0.000000008 38 1 -0.000001149 -0.000001883 -0.000000817 39 1 -0.000003147 -0.000004076 -0.000001924 40 1 -0.000002419 -0.000001794 -0.000001096 41 1 -0.000001093 -0.000001047 -0.000000553 42 1 0.000000570 0.000001460 0.000000536 43 1 0.000002036 0.000003230 0.000001412 44 1 0.000002609 0.000001497 0.000001047 45 1 0.000001878 -0.000000051 0.000000414 46 1 -0.000002985 0.000001305 -0.000000301 47 1 -0.000002943 0.000003400 0.000000319 48 1 -0.000002341 0.000002554 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001875 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 0.000000031 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= 2.82D-11 DEPred=-1.14D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.74247326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 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2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11885 D5 1.22530 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87094 0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 -0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.336309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099861 6.702096 2 9 0 -1.709375 11.024738 3.033172 3 9 0 2.316056 9.186776 -0.079994 4 8 0 1.179738 8.318083 4.482428 5 7 0 1.080711 11.283625 4.984207 6 7 0 2.361042 11.070251 5.349746 7 7 0 2.169851 13.016219 4.216798 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571149 4.011289 12.033595 10 6 0 2.970064 12.136252 4.868203 11 6 0 0.988183 12.440470 4.307625 12 6 0 0.046259 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315256 4.392888 15 6 0 -1.255314 7.085040 3.484854 16 6 0 -1.424479 7.891941 5.821395 17 6 0 -2.169783 7.374165 8.069794 18 6 0 -0.875845 7.028302 7.794874 19 6 0 2.817524 4.523218 11.316908 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937463 23 6 0 1.888498 5.153217 10.435193 24 6 0 2.174746 5.253183 9.071234 25 6 0 1.270539 5.864677 8.222985 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180643 1.990404 28 6 0 1.312087 9.638366 0.689194 29 6 0 0.412582 10.539315 0.150875 30 6 0 -0.617436 11.000287 0.958842 31 6 0 -0.707424 10.540673 2.257235 32 1 0 4.028795 12.286929 4.998426 33 1 0 0.053852 12.812389 3.921305 34 1 0 1.008405 7.866718 5.325727 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727052 7.230056 8.978989 37 1 0 -1.115726 6.699193 10.485767 38 1 0 0.474558 5.601398 11.993171 39 1 0 3.099643 4.850634 8.684544 40 1 0 1.485447 5.937110 7.167375 41 1 0 1.940665 8.479214 2.377256 42 1 0 0.521430 10.872228 -0.870350 43 1 0 -1.345855 11.710556 0.596869 44 1 0 -0.908399 10.830189 5.203840 45 1 0 0.195527 9.918147 6.240521 46 1 0 -0.401509 6.452382 3.719481 47 1 0 -2.168080 6.508986 3.625466 48 1 0 -1.191297 7.382882 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215838 4.781374 0.000000 5 N 5.379993 3.414402 5.618629 3.009324 0.000000 6 N 6.192322 4.683682 5.747312 3.118037 1.348478 7 N 7.487614 4.518335 5.757468 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801743 4.519870 9 N 9.329232 12.572987 13.232535 9.015955 10.429910 10 C 7.357251 5.147810 5.797568 4.234680 2.076074 11 C 6.301020 3.302324 5.621474 4.130536 1.343359 12 C 3.965764 2.907140 5.890829 2.415276 1.441415 13 C 3.993290 2.857719 4.868011 1.403926 2.493365 14 C 2.843918 3.065318 5.789800 2.436823 3.823411 15 C 3.753657 3.991417 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237484 9.477729 4.997946 5.947305 18 C 2.538716 6.272166 8.767029 4.106246 5.462210 19 C 8.172784 11.462236 12.324351 7.987081 9.424581 20 C 3.975968 7.545819 9.497676 4.781323 6.237381 21 C 4.689599 8.625908 10.863452 6.114789 7.253292 22 C 6.060855 9.842612 11.677584 6.992796 8.189339 23 C 6.749917 10.109864 11.270384 6.778947 8.243037 24 C 6.283562 9.211701 9.961832 5.607209 7.366610 25 C 4.971299 7.901916 9.003828 4.474284 6.315910 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935737 30 C 6.827423 2.344306 3.601858 4.779091 4.378076 31 C 5.525185 1.356578 4.054270 3.667802 3.344516 32 H 8.274114 6.195316 6.191509 4.912752 3.114164 33 H 6.218838 2.663352 5.854318 4.667041 2.126340 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055235 6.847537 37 H 4.412085 8.637356 11.384222 6.627974 7.490562 38 H 6.755335 10.698773 12.728212 8.018037 9.043268 39 H 7.106301 9.653197 9.809856 5.776419 7.691031 40 H 4.913041 7.292632 7.985900 3.601587 5.789236 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760330 4.498581 2.585748 5.967349 5.895582 43 H 7.261576 2.556965 4.498578 5.743262 5.031822 44 H 3.697475 2.321898 6.404437 3.345359 2.051927 45 H 3.620755 3.891051 6.706748 2.572891 2.055823 46 H 4.226037 4.804994 5.412770 2.561888 5.209359 47 H 3.540370 4.577471 6.403785 3.900653 5.932790 48 H 4.648136 3.726066 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682915 0.000000 9 N 9.796282 12.006444 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849847 0.000000 11 C 2.201876 1.317602 5.759338 11.722347 2.081982 12 C 2.438211 3.586493 3.289165 9.915044 3.465775 13 C 3.204472 4.416955 2.956871 9.967439 4.226275 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695416 6.888133 3.133919 10.287063 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448883 8.093872 2.300771 7.744608 7.703615 18 C 5.726556 7.611441 1.376269 6.844332 7.031897 19 C 8.870120 11.088828 6.465763 1.159165 9.978344 20 C 6.204461 8.280987 2.455567 5.378260 7.499945 21 C 7.201138 9.237229 3.728506 4.819447 8.454397 22 C 7.945682 10.063152 4.866928 3.500990 9.153890 23 C 7.816416 10.028678 5.071022 2.586543 8.995773 24 C 6.908145 9.155889 4.228953 3.502545 8.103990 25 C 6.045056 8.246384 2.849688 4.821680 7.312702 26 C 3.639757 4.166814 4.413384 11.320061 4.272204 27 C 4.019932 4.535683 5.173058 11.537768 4.481436 28 C 4.987119 4.958794 6.515456 12.863234 5.143194 29 C 5.577334 5.074916 7.181751 13.920873 5.598581 30 C 5.306248 4.737850 6.659901 13.749200 5.426203 31 C 4.388572 4.271641 5.337407 12.510646 4.784030 32 H 2.094071 2.144407 6.871437 10.871489 1.077299 33 H 3.224688 2.146232 6.090834 12.475576 3.139757 34 H 3.477474 5.394074 1.976846 8.150306 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335339 8.951971 3.340207 7.704441 8.568924 37 H 7.587672 9.486822 4.073721 5.620266 8.821129 38 H 8.809215 10.877755 5.824966 3.481229 9.984840 39 H 7.095777 9.354252 4.862769 3.484675 8.225660 40 H 5.515395 7.699876 2.492520 5.633741 6.776403 41 H 3.965588 4.901107 4.926605 10.764094 4.542951 42 H 6.489452 5.761342 8.250319 14.929336 6.365890 43 H 6.061429 5.212373 7.413746 14.637430 6.087091 44 H 3.281488 3.902384 3.765431 10.639986 4.106206 45 H 2.609651 4.194217 2.692466 8.935631 3.808058 46 H 5.622648 7.067048 2.926130 9.532337 6.707716 47 H 6.655165 7.842919 3.442538 10.482073 7.720819 48 H 5.889258 6.796277 4.133882 11.228921 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643579 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327064 19 C 10.731236 8.840074 8.887357 8.883165 9.191953 20 C 7.543073 5.242815 5.253158 4.913390 5.438826 21 C 8.522843 6.303608 6.508260 6.130712 6.727509 22 C 9.478053 7.376857 7.568548 7.321242 7.830951 23 C 9.563561 7.551240 7.590093 7.509479 7.869098 24 C 8.703850 6.694745 6.549665 6.559678 6.806515 25 C 7.658383 5.494649 5.295505 5.201494 5.506279 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570380 28 C 4.587999 4.769671 3.793193 4.696823 4.574576 29 C 4.606981 5.105487 4.333715 5.071824 5.082255 30 C 3.983275 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077284 2.825530 3.692162 4.707530 5.891259 34 H 4.685738 2.629678 1.919822 2.489249 3.020639 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922943 5.584492 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810645 6.305106 7.012927 38 H 10.300696 8.246707 8.533916 8.253618 8.808241 39 H 9.012286 7.143717 6.881410 7.027706 7.141078 40 H 7.121736 4.993710 4.564488 4.567911 4.731858 41 H 4.508336 3.890295 2.720842 3.782159 3.658522 42 H 5.430346 6.152467 5.413039 6.115311 6.038826 43 H 4.444122 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829669 7.190744 6.535533 10.546577 7.370381 28 C 6.072749 8.468960 7.879732 11.890306 8.746477 29 C 6.522131 8.910447 8.509876 12.909588 9.522332 30 C 5.827312 8.131677 7.910422 12.690189 9.049161 31 C 4.498132 6.778725 6.559769 11.432965 7.716139 32 H 7.052050 8.484747 7.715490 10.082936 8.017575 33 H 5.477830 7.192273 7.023143 11.447409 8.015589 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117256 4.258448 4.326150 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721536 4.571227 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970217 9.581975 13.932380 10.590942 43 H 6.471760 8.679156 8.599749 13.561371 9.809292 44 H 3.046476 4.663569 4.600963 9.540963 5.745957 45 H 2.627850 3.925910 3.451819 7.858106 4.312734 46 H 2.745330 4.785572 4.143128 8.473768 5.016487 47 H 2.699557 4.527757 4.395852 9.378581 5.559719 48 H 3.427598 5.714358 5.376023 10.151386 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895927 6.684617 27 C 8.710149 9.624326 9.379911 8.153305 7.059982 28 C 10.087059 11.005981 10.743989 9.499085 8.426178 29 C 10.820691 11.836538 11.702802 10.517663 9.367353 30 C 10.277188 11.386836 11.413551 10.326490 9.094323 31 C 8.920613 10.049477 10.131263 9.093682 7.833738 32 H 8.930939 9.494515 9.221125 8.336598 7.697473 33 H 8.978467 10.029738 10.220546 9.389439 8.261688 34 H 5.155882 6.033393 5.851862 4.713782 3.531429 35 H 6.800917 8.063125 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094451 8.717530 7.434475 6.438744 42 H 11.895445 12.902685 12.743283 11.538727 10.407952 43 H 10.986007 12.145940 12.257746 11.220836 9.958789 44 H 6.703891 7.875581 8.210828 7.454228 6.206393 45 H 5.301611 6.350086 6.570082 5.804492 4.638581 46 H 6.367061 7.341698 7.213373 6.059409 4.839700 47 H 6.751952 7.895604 8.041536 7.077680 5.777232 48 H 7.782835 8.869968 8.853372 7.735712 6.466092 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156880 5.156710 5.741505 6.295229 6.289766 33 H 3.372145 4.275013 4.701502 4.417205 3.537022 34 H 3.182256 3.590984 4.972766 5.854645 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035570 36 H 7.235222 8.259367 9.530755 9.937006 9.109768 37 H 8.321516 9.153150 10.512177 11.130690 10.464703 38 H 10.034532 10.649914 12.032392 12.830700 12.332756 39 H 8.115951 8.191274 9.489118 10.602118 10.550895 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125093 5.452345 46 H 3.359917 3.613787 4.719062 5.486412 5.324584 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917081 4.151683 0.000000 34 H 4.416984 5.363595 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760223 9.330505 8.029697 5.263583 5.198601 37 H 9.090238 9.370155 9.046062 5.700970 6.825396 38 H 10.980982 10.308026 10.831916 7.061974 8.935437 39 H 9.390453 8.351604 9.764980 4.975107 8.040534 40 H 7.078909 7.175874 7.736659 2.709728 5.586507 41 H 3.358034 5.072427 4.971977 3.152418 4.414307 42 H 3.376654 6.981800 5.190647 6.903738 5.944636 43 H 2.129093 6.970852 3.771617 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531452 2.453366 45 H 4.131517 4.674171 3.711532 2.388719 3.253964 46 H 4.352686 7.436749 6.379481 2.562856 3.053879 47 H 4.501119 8.583176 6.690096 3.850244 2.510662 48 H 3.199864 7.605617 5.764086 3.660755 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941953 2.467359 0.000000 41 H 8.181128 8.846353 10.143822 7.368291 5.441945 42 H 10.992157 12.208845 13.901583 11.584592 9.481020 43 H 9.604297 11.088599 13.058002 11.499194 9.193503 44 H 5.524509 6.708716 8.680313 7.995923 5.790353 45 H 4.823536 5.486635 7.197580 6.331416 4.286211 46 H 5.803046 6.808351 8.363350 6.282955 3.964100 47 H 5.430708 6.943151 8.821889 7.489546 5.120588 48 H 6.718806 8.075276 9.859761 7.988790 5.621815 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187963 4.650317 4.327080 47 H 4.724576 6.817896 6.074931 4.769785 4.903828 48 H 3.318893 5.105519 4.706293 4.427601 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458956765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060551024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000109 0.000003325 0.000000938 2 9 0.000002051 0.000003039 0.000001347 3 9 -0.000001080 -0.000000836 -0.000000525 4 8 -0.000000702 -0.000000666 -0.000000403 5 7 0.000003420 -0.000000709 0.000000201 6 7 0.000002846 -0.000002194 0.000000157 7 7 0.000004908 -0.000001733 0.000000443 8 7 -0.000001067 0.000000668 0.000000023 9 7 -0.000003003 -0.000005461 -0.000002294 10 6 0.000003952 -0.000003179 0.000000041 11 6 0.000003968 -0.000000196 0.000001178 12 6 0.000001948 0.000000241 0.000000550 13 6 0.000000421 0.000000568 0.000000164 14 6 -0.000000736 0.000002016 0.000000515 15 6 -0.000002265 0.000002402 0.000000182 16 6 -0.000000415 0.000001980 0.000000426 17 6 -0.000000466 0.000002240 0.000000550 18 6 -0.000000914 0.000000761 -0.000000081 19 6 -0.000002625 -0.000004448 -0.000001941 20 6 -0.000001299 -0.000000579 -0.000000456 21 6 -0.000001037 -0.000000609 -0.000000479 22 6 -0.000001255 -0.000001954 -0.000000895 23 6 -0.000002273 -0.000003076 -0.000001487 24 6 -0.000002486 -0.000003145 -0.000001288 25 6 -0.000002247 -0.000001732 -0.000000996 26 6 0.000000388 0.000000841 0.000000369 27 6 -0.000000391 -0.000000056 -0.000000268 28 6 -0.000000396 0.000000086 0.000000212 29 6 0.000000510 0.000001328 0.000000461 30 6 0.000001378 0.000002305 0.000000827 31 6 0.000001213 0.000002064 0.000001061 32 1 0.000004189 -0.000004135 -0.000000294 33 1 0.000004343 0.000000651 0.000001178 34 1 -0.000000804 -0.000000758 -0.000000350 35 1 0.000000067 0.000003203 0.000000946 36 1 -0.000000302 0.000002665 0.000000691 37 1 -0.000000419 0.000000340 0.000000005 38 1 -0.000001149 -0.000001902 -0.000000844 39 1 -0.000003195 -0.000004032 -0.000001903 40 1 -0.000002420 -0.000001767 -0.000001087 41 1 -0.000001101 -0.000001053 -0.000000605 42 1 0.000000536 0.000001470 0.000000571 43 1 0.000002035 0.000003242 0.000001412 44 1 0.000002526 0.000001536 0.000001010 45 1 0.000001877 -0.000000004 0.000000455 46 1 -0.000003019 0.000001304 -0.000000295 47 1 -0.000003006 0.000003343 0.000000313 48 1 -0.000002392 0.000002606 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001876 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 0.000000052 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= -3.59D-11 DEPred=-1.34D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.46762795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.037919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901377 8.099797 6.702071 2 9 0 -1.709353 11.024764 3.033203 3 9 0 2.316022 9.186771 -0.080019 4 8 0 1.179727 8.318044 4.482402 5 7 0 1.080748 11.283594 4.984203 6 7 0 2.361088 11.070191 5.349691 7 7 0 2.169884 13.016194 4.216806 8 7 0 -0.477957 7.325382 6.511307 9 7 0 3.571166 4.011380 12.033639 10 6 0 2.970108 12.136196 4.868155 11 6 0 0.988210 12.440461 4.307661 12 6 0 0.046290 10.312468 5.238154 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255447 8.315260 4.392886 15 6 0 -1.255355 7.085054 3.484838 16 6 0 -1.424485 7.891931 5.821390 17 6 0 -2.169808 7.374107 8.069771 18 6 0 -0.875857 7.028283 7.794867 19 6 0 2.817537 4.523288 11.316941 20 6 0 0.070056 6.386976 8.713327 21 6 0 -0.203016 6.285311 10.081244 22 6 0 0.691492 5.673546 10.937463 23 6 0 1.888505 5.153264 10.435215 24 6 0 2.174792 5.253291 9.071270 25 6 0 1.270579 5.864762 8.223011 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219072 9.180632 1.990388 28 6 0 1.312066 9.638369 0.689183 29 6 0 0.412571 10.539339 0.150881 30 6 0 -0.617433 11.000319 0.958863 31 6 0 -0.707416 10.540692 2.257252 32 1 0 4.028846 12.286854 4.998343 33 1 0 0.053870 12.812403 3.921384 34 1 0 1.008402 7.866691 5.325709 35 1 0 -2.084546 8.968654 4.122051 36 1 0 -2.727086 7.229978 8.978958 37 1 0 -1.115810 6.699063 10.485741 38 1 0 0.474486 5.601310 11.993160 39 1 0 3.099725 4.850807 8.684597 40 1 0 1.485520 5.937243 7.167411 41 1 0 1.940640 8.479187 2.377225 42 1 0 0.521415 10.872261 -0.870340 43 1 0 -1.345843 11.710603 0.596904 44 1 0 -0.908363 10.830175 5.203862 45 1 0 0.195568 9.918114 6.240521 46 1 0 -0.401557 6.452381 3.719446 47 1 0 -2.168127 6.509012 3.625455 48 1 0 -1.191348 7.382909 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841172 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650804 4.215838 4.781374 0.000000 5 N 5.380051 3.414389 5.618621 3.009333 0.000000 6 N 6.192391 4.683659 5.747265 3.118031 1.348478 7 N 7.487670 4.518317 5.757477 4.808697 2.185639 8 N 2.551289 5.224842 7.397071 2.801740 4.519851 9 N 9.329233 12.572958 13.232564 9.015959 10.429853 10 C 7.357317 5.147784 5.797531 4.234685 2.076073 11 C 6.301068 3.302315 5.621504 4.130561 1.343359 12 C 3.965818 2.907138 5.890826 2.415278 1.441416 13 C 3.993311 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436821 3.823411 15 C 3.753622 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298890 17 C 1.712432 6.237494 9.477737 4.997962 5.947347 18 C 2.538716 6.272162 8.767039 4.106255 5.462216 19 C 8.172785 11.462209 12.324378 7.987084 9.424529 20 C 3.975968 7.545806 9.497692 4.781330 6.237366 21 C 4.689596 8.625911 10.863483 6.114818 7.253323 22 C 6.060853 9.842607 11.677617 6.992821 8.189350 23 C 6.749918 10.109841 11.270408 6.778952 8.242994 24 C 6.283565 9.211663 9.961842 5.607190 7.366519 25 C 4.971303 7.901881 9.003832 4.474260 6.315825 26 C 5.201644 2.364701 3.614795 2.347822 2.873777 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935724 30 C 6.827435 2.344307 3.601858 4.779091 4.378061 31 C 5.525202 1.356578 4.054270 3.667801 3.344502 32 H 8.274185 6.195287 6.191449 4.912752 3.114164 33 H 6.218872 2.663357 5.854379 4.667071 2.126339 34 H 4.151516 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126583 10.551162 6.055253 6.847588 37 H 4.412081 8.637378 11.384262 6.628021 7.490641 38 H 6.755332 10.698777 12.728253 8.018073 9.043306 39 H 7.106305 9.653146 9.809855 5.776380 7.690899 40 H 4.913048 7.292583 7.985888 3.601527 5.789103 41 H 6.503335 4.498079 2.584498 2.244265 3.924340 42 H 8.760335 4.498581 2.585749 5.967349 5.895568 43 H 7.261589 2.556965 4.498578 5.743262 5.031806 44 H 3.697526 2.321898 6.404439 3.345359 2.051926 45 H 3.620825 3.891052 6.706744 2.572892 2.055825 46 H 4.226007 4.804992 5.412767 2.561886 5.209362 47 H 3.540313 4.577472 6.403790 3.900651 5.932791 48 H 4.648101 3.726061 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840777 6.682899 0.000000 9 N 9.796237 12.006379 7.607506 0.000000 10 C 1.318768 1.356102 6.142722 10.849795 0.000000 11 C 2.201876 1.317602 5.759318 11.722278 2.081982 12 C 2.438211 3.586494 3.289139 9.914993 3.465775 13 C 3.204460 4.416963 2.956863 9.967428 4.226270 14 C 4.645906 5.819165 2.464154 10.010029 5.716708 15 C 5.695406 6.888139 3.133946 10.287116 6.729200 16 C 4.965320 6.461598 1.301107 8.866072 6.183437 17 C 6.448945 8.093912 2.300771 7.744609 7.703673 18 C 5.726579 7.611447 1.376270 6.844334 7.031917 19 C 8.870082 11.088770 6.465766 1.159165 9.978301 20 C 6.204464 8.280973 2.455569 5.378261 7.499945 21 C 7.201201 9.237265 3.728510 4.819446 8.454458 22 C 7.945723 10.063168 4.866932 3.500989 9.153930 23 C 7.816388 10.028632 5.071025 2.586543 8.995742 24 C 6.908052 9.155791 4.228954 3.502546 8.103893 25 C 6.044970 8.246296 2.849687 4.821681 7.312615 26 C 3.639726 4.166818 4.413381 11.320057 4.272181 27 C 4.019894 4.535693 5.173062 11.537781 4.481409 28 C 4.987073 4.958798 6.515460 12.863250 5.143156 29 C 5.577288 5.074909 7.181753 13.920880 5.598537 30 C 5.306207 4.737835 6.659899 13.749192 5.426162 31 C 4.388538 4.271630 5.337402 12.510632 4.783998 32 H 2.094071 2.144406 6.871430 10.871446 1.077299 33 H 3.224688 2.146234 6.090808 12.475498 3.139757 34 H 3.477463 5.394079 1.976846 8.150307 4.720839 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335415 8.952022 3.340207 7.704442 8.568996 37 H 7.587791 9.486910 4.073727 5.620264 8.821247 38 H 8.809291 10.877801 5.824971 3.481227 9.984916 39 H 7.095626 9.354106 4.862768 3.484677 8.225504 40 H 5.515241 7.699739 2.492517 5.633741 6.776253 41 H 3.965556 4.901127 4.926613 10.764118 4.542935 42 H 6.489404 5.761333 8.250322 14.929345 6.365843 43 H 6.061390 5.212350 7.413741 14.637415 6.087048 44 H 3.281491 3.902379 3.765400 10.639925 4.106206 45 H 2.609662 4.194216 2.692437 8.935568 3.808064 46 H 5.622640 7.067059 2.926168 9.532409 6.707713 47 H 6.655158 7.842923 3.442568 10.482137 7.720813 48 H 5.889241 6.796281 4.133906 11.228978 6.768178 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056522 4.643610 4.773670 3.904012 4.684163 18 C 6.702762 4.262981 4.240913 3.657030 4.327076 19 C 10.731173 8.840026 8.887347 8.883174 9.192003 20 C 7.543049 5.242793 5.253155 4.913395 5.438853 21 C 8.522860 6.303623 6.508278 6.130718 6.727523 22 C 9.478051 7.376856 7.568560 7.321250 7.830975 23 C 9.563509 7.551198 7.590085 7.509487 7.869143 24 C 8.703756 6.694668 6.549637 6.559685 6.806576 25 C 7.658297 5.494574 5.295475 5.201500 5.506336 26 C 3.282515 2.527398 1.516877 2.515965 3.004962 27 C 4.006187 3.633793 2.525196 3.555856 3.570381 28 C 4.588026 4.769668 3.793192 4.696824 4.574577 29 C 4.606999 5.105484 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122990 6.638064 7.567840 33 H 1.077285 2.825529 3.692185 4.707539 5.891279 34 H 4.685745 2.629667 1.919821 2.489254 3.020655 35 H 4.640014 2.755355 2.157844 1.089807 2.154425 36 H 7.922978 5.584530 5.823662 4.937166 5.689669 37 H 8.692481 6.476445 6.810682 6.305114 7.012923 38 H 10.300718 8.246725 8.533937 8.253627 8.808257 39 H 9.012153 7.143610 6.881366 7.027712 7.141153 40 H 7.121611 4.993597 4.564433 4.567916 4.731935 41 H 4.508370 3.890295 2.720843 3.782160 3.658524 42 H 5.430363 6.152464 5.413039 6.115313 6.038827 43 H 4.444121 5.043215 4.676256 5.093723 5.453811 44 H 2.644464 1.086536 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844001 4.210129 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266960 6.739079 27 C 4.829671 7.190754 6.535542 10.546589 7.370391 28 C 6.072751 8.468968 7.879739 11.890321 8.746487 29 C 6.522133 8.910454 8.509881 12.909594 9.522338 30 C 5.827313 8.131685 7.910423 12.690182 9.049160 31 C 4.498134 6.778734 6.559769 11.432953 7.716134 32 H 7.052062 8.484814 7.715518 10.082902 8.017586 33 H 5.477828 7.192282 7.023126 11.447338 8.015553 34 H 2.482998 4.227711 3.217157 7.095504 3.813923 35 H 2.117255 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824352 2.720938 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666325 3.396783 39 H 6.157504 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029920 2.675849 4.581717 2.143748 41 H 4.850898 7.107888 6.276035 9.815121 6.929836 42 H 7.579456 9.970224 9.581980 13.932389 10.590949 43 H 6.471762 8.679163 8.599749 13.561358 9.809287 44 H 3.046474 4.663591 4.600950 9.540906 5.745926 45 H 2.627862 3.925956 3.451820 7.858047 4.312709 46 H 2.745334 4.785565 4.143149 8.473836 5.016528 47 H 2.699555 4.527730 4.395862 9.378640 5.559748 48 H 3.427597 5.714344 5.376034 10.151440 6.476096 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015684 9.055820 9.006736 7.895908 6.684597 27 C 8.710176 9.624351 9.379923 8.153300 7.059974 28 C 10.087084 11.006006 10.744003 9.499084 8.426173 29 C 10.820711 11.836556 11.702808 10.517655 9.367343 30 C 10.277201 11.386845 11.413546 10.326471 9.094305 31 C 8.920624 10.049483 10.131253 9.093656 7.833713 32 H 8.931016 9.494573 9.221104 8.336502 7.697388 33 H 8.978462 10.029716 10.220484 9.389346 8.261603 34 H 5.155910 6.033415 5.851865 4.713762 3.531404 35 H 6.800916 8.063123 8.378447 7.512699 6.140756 36 H 2.911761 4.236141 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292180 9.094485 8.717551 7.434479 6.438743 42 H 11.895465 12.902704 12.743291 11.538722 10.407946 43 H 10.986016 12.145944 12.257736 11.220813 9.958767 44 H 6.703890 7.875565 8.210776 7.454148 6.206317 45 H 5.301629 6.350083 6.570030 5.804399 4.638488 46 H 6.367088 7.341737 7.213435 6.059490 4.839776 47 H 6.751955 7.895624 8.041589 7.077760 5.777307 48 H 7.782850 8.869995 8.853420 7.735774 6.466148 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156849 5.156669 5.741448 6.295168 6.289712 33 H 3.372187 4.275067 4.701560 4.417259 3.537065 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947003 4.035572 36 H 7.235234 8.259377 9.530763 9.937014 9.109776 37 H 8.321551 9.153189 10.512214 11.130722 10.464730 38 H 10.034556 10.649949 12.032426 12.830726 12.332773 39 H 8.115917 8.191256 9.489105 10.602098 10.550863 40 H 5.859772 6.114911 7.462966 8.459444 8.282706 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359913 3.613784 4.719058 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744114 0.000000 33 H 2.917116 4.151684 0.000000 34 H 4.416983 5.363590 5.229085 0.000000 35 H 2.800941 7.010842 4.403124 3.497062 0.000000 36 H 7.760233 9.330590 8.029709 5.263601 5.198595 37 H 9.090266 9.370295 9.046096 5.701014 6.825396 38 H 10.980997 10.308125 10.831913 7.062006 8.935436 39 H 9.390414 8.351439 9.764857 4.975069 8.040532 40 H 7.078868 7.175718 7.736546 2.709664 5.586505 41 H 3.358035 5.072395 4.972030 3.152424 4.414309 42 H 3.376654 6.981733 5.190700 6.903741 5.944638 43 H 2.129093 6.970798 3.771648 6.532972 4.526658 44 H 2.967608 5.151717 2.549484 3.531441 2.453362 45 H 4.131515 4.674181 3.711521 2.388706 3.253968 46 H 4.352683 7.436742 6.379504 2.562877 3.053879 47 H 4.501122 8.583167 6.690110 3.850258 2.510663 48 H 3.199862 7.605597 5.764112 3.660773 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269025 0.000000 38 H 4.689140 2.450799 0.000000 39 H 6.300700 4.942762 4.289723 0.000000 40 H 4.764337 4.284693 4.941952 2.467357 0.000000 41 H 8.181141 8.846398 10.143865 7.368281 5.441921 42 H 10.992163 12.208876 13.901610 11.584577 9.481000 43 H 9.604304 11.088622 13.058014 11.499159 9.193469 44 H 5.524538 6.708752 8.680315 7.995819 5.790249 45 H 4.823589 5.486701 7.197600 6.331290 4.286074 46 H 5.803035 6.808359 8.363380 6.283052 3.964201 47 H 5.430673 6.943126 8.821894 7.489648 5.120694 48 H 6.718787 8.075275 9.859780 7.988867 5.621887 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650315 4.327087 47 H 4.724578 6.817900 6.074934 4.769782 4.903835 48 H 3.318900 5.105521 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458472325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060066669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000023 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1214 315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 -0.000000062 0.000003551 0.000001082 2 9 0.000002061 0.000002995 0.000001399 3 9 -0.000001236 -0.000000794 -0.000000434 4 8 -0.000000400 -0.000000783 -0.000000277 5 7 0.000002675 -0.000000859 0.000000882 6 7 0.000003005 -0.000002423 -0.000000274 7 7 0.000004679 -0.000001846 0.000000712 8 7 -0.000000966 0.000000639 -0.000000082 9 7 -0.000002986 -0.000005508 -0.000002344 10 6 0.000003961 -0.000002631 0.000000117 11 6 0.000004314 -0.000000734 0.000000312 12 6 0.000002056 0.000000608 0.000000614 13 6 0.000000122 0.000000656 0.000000405 14 6 -0.000000420 0.000002263 0.000000453 15 6 -0.000002434 0.000002317 0.000000141 16 6 -0.000000812 0.000001856 0.000000544 17 6 -0.000000416 0.000002180 0.000000529 18 6 -0.000000940 0.000000841 0.000000043 19 6 -0.000002582 -0.000004450 -0.000001798 20 6 -0.000001436 -0.000000527 -0.000000491 21 6 -0.000001009 -0.000000584 -0.000000330 22 6 -0.000001672 -0.000001740 -0.000000858 23 6 -0.000002114 -0.000003165 -0.000001383 24 6 -0.000002651 -0.000003007 -0.000001765 25 6 -0.000001991 -0.000001922 -0.000001078 26 6 0.000000446 0.000000850 0.000000337 27 6 -0.000000405 -0.000000180 -0.000000034 28 6 -0.000000261 0.000000179 -0.000000345 29 6 0.000000576 0.000001271 0.000000573 30 6 0.000001303 0.000002302 0.000001081 31 6 0.000001181 0.000002115 0.000000690 32 1 0.000004213 -0.000004183 -0.000000238 33 1 0.000004527 0.000000858 0.000001282 34 1 -0.000000827 -0.000000724 -0.000000468 35 1 0.000000028 0.000003125 0.000000928 36 1 -0.000000291 0.000002553 0.000000723 37 1 -0.000000369 0.000000350 0.000000020 38 1 -0.000001164 -0.000001889 -0.000000777 39 1 -0.000003098 -0.000004089 -0.000001940 40 1 -0.000002407 -0.000001808 -0.000001052 41 1 -0.000001131 -0.000001019 -0.000000505 42 1 0.000000579 0.000001449 0.000000554 43 1 0.000002018 0.000003232 0.000001430 44 1 0.000002623 0.000001486 0.000001063 45 1 0.000001891 -0.000000106 0.000000370 46 1 -0.000002964 0.000001332 -0.000000297 47 1 -0.000002910 0.000003439 0.000000334 48 1 -0.000002306 0.000002526 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005508 RMS 0.000001878 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 0.000000062 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= 6.78D-11 DEPred=-3.04D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.90039210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47986 0.52014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45873 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-3.14140 D97 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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=-2.612233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099831 6.702084 2 9 0 -1.709364 11.024751 3.033187 3 9 0 2.316039 9.186773 -0.080006 4 8 0 1.179732 8.318065 4.482416 5 7 0 1.080729 11.283611 4.984205 6 7 0 2.361064 11.070223 5.349721 7 7 0 2.169867 13.016206 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011332 12.033615 10 6 0 2.970085 12.136225 4.868181 11 6 0 0.988197 12.440465 4.307641 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255443 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817530 4.523251 11.316923 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202993 6.285342 10.081249 22 6 0 0.691512 5.673564 10.937463 23 6 0 1.888502 5.153239 10.435203 24 6 0 2.174769 5.253236 9.071251 25 6 0 1.270559 5.864719 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028820 12.286893 4.998387 33 1 0 0.053862 12.812395 3.921341 34 1 0 1.008403 7.866706 5.325719 35 1 0 -2.084546 8.968643 4.122044 36 1 0 -2.727068 7.230019 8.978974 37 1 0 -1.115767 6.699127 10.485754 38 1 0 0.474522 5.601353 11.993165 39 1 0 3.099683 4.850720 8.684569 40 1 0 1.485483 5.937176 7.167393 41 1 0 1.940653 8.479201 2.377241 42 1 0 0.521423 10.872243 -0.870346 43 1 0 -1.345849 11.710578 0.596885 44 1 0 -0.908382 10.830183 5.203850 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401532 6.452382 3.719464 47 1 0 -2.168103 6.508999 3.625462 48 1 0 -1.191322 7.382895 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380021 3.414396 5.618626 3.009328 0.000000 6 N 6.192355 4.683672 5.747290 3.118034 1.348478 7 N 7.487641 4.518327 5.757471 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801741 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429883 10 C 7.357282 5.147799 5.797551 4.234682 2.076074 11 C 6.301044 3.302320 5.621487 4.130547 1.343359 12 C 3.965790 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753640 3.991416 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997953 5.947325 18 C 2.538716 6.272165 8.767033 4.106250 5.462213 19 C 8.172785 11.462223 12.324363 7.987082 9.424556 20 C 3.975968 7.545813 9.497683 4.781326 6.237374 21 C 4.689598 8.625910 10.863467 6.114803 7.253309 22 C 6.060854 9.842610 11.677599 6.992808 8.189346 23 C 6.749918 10.109854 11.270395 6.778949 8.243017 24 C 6.283564 9.211683 9.961836 5.607199 7.366566 25 C 4.971301 7.901899 9.003829 4.474272 6.315869 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525194 1.356578 4.054270 3.667802 3.344510 32 H 8.274148 6.195303 6.191481 4.912751 3.114164 33 H 6.218855 2.663355 5.854346 4.667055 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847562 37 H 4.412083 8.637369 11.384241 6.627997 7.490602 38 H 6.755334 10.698777 12.728232 8.018055 9.043288 39 H 7.106303 9.653172 9.809854 5.776399 7.690966 40 H 4.913045 7.292607 7.985893 3.601557 5.789170 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031815 44 H 3.697500 2.321898 6.404438 3.345359 2.051926 45 H 3.620788 3.891052 6.706746 2.572892 2.055824 46 H 4.226023 4.804993 5.412768 2.561887 5.209360 47 H 3.540342 4.577471 6.403787 3.900652 5.932791 48 H 4.648119 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796260 12.006413 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849822 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586494 3.289153 9.915020 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716710 15 C 5.695412 6.888136 3.133932 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093892 2.300771 7.744609 7.703643 18 C 5.726567 7.611444 1.376269 6.844333 7.031906 19 C 8.870102 11.088800 6.465764 1.159165 9.978323 20 C 6.204462 8.280980 2.455568 5.378261 7.499945 21 C 7.201169 9.237248 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500989 9.153910 23 C 7.816402 10.028656 5.071024 2.586543 8.995758 24 C 6.908099 9.155841 4.228953 3.502546 8.103942 25 C 6.045014 8.246341 2.849687 4.821681 7.312659 26 C 3.639743 4.166816 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537774 4.481423 28 C 4.987098 4.958795 6.515457 12.863242 5.143176 29 C 5.577313 5.074913 7.181752 13.920876 5.598561 30 C 5.306230 4.737843 6.659900 13.749196 5.426184 31 C 4.388557 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144406 6.871433 10.871467 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150306 4.720840 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335375 8.951996 3.340207 7.704441 8.568958 37 H 7.587731 9.486867 4.073724 5.620265 8.821188 38 H 8.809253 10.877780 5.824969 3.481228 9.984878 39 H 7.095703 9.354180 4.862768 3.484676 8.225583 40 H 5.515318 7.699808 2.492518 5.633741 6.776328 41 H 3.965573 4.901116 4.926608 10.764105 4.542943 42 H 6.489430 5.761337 8.250321 14.929340 6.365869 43 H 6.061412 5.212363 7.413744 14.637423 6.087071 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067052 2.926148 9.532371 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889250 6.796278 4.133894 11.228948 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504519 1.499468 2.477727 17 C 7.056508 4.643594 4.773663 3.904012 4.684171 18 C 6.702765 4.262982 4.240911 3.657029 4.327070 19 C 10.731206 8.840052 8.887352 8.883169 9.191977 20 C 7.543062 5.242805 5.253156 4.913392 5.438839 21 C 8.522853 6.303617 6.508269 6.130715 6.727515 22 C 9.478054 7.376858 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590089 7.509483 7.869119 24 C 8.703804 6.694708 6.549651 6.559681 6.806545 25 C 7.658341 5.494613 5.295490 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825530 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922961 5.584510 5.823653 4.937167 5.689679 37 H 8.692451 6.476419 6.810664 6.305110 7.012924 38 H 10.300709 8.246717 8.533927 8.253623 8.808248 39 H 9.012221 7.143665 6.881388 7.027708 7.141114 40 H 7.121674 4.993655 4.564460 4.567913 4.731895 41 H 4.508351 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049161 31 C 4.498133 6.778730 6.559769 11.432960 7.716137 32 H 7.052056 8.484779 7.715503 10.082919 8.017580 33 H 5.477829 7.192279 7.023136 11.447376 8.015573 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970221 9.581978 13.932384 10.590945 43 H 6.471761 8.679160 8.599749 13.561365 9.809290 44 H 3.046475 4.663581 4.600958 9.540937 5.745943 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785568 4.143138 8.473800 5.016506 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151412 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015675 9.055812 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005993 10.743995 9.499083 8.426175 29 C 10.820701 11.836547 11.702805 10.517658 9.367348 30 C 10.277195 11.386841 11.413549 10.326480 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833726 32 H 8.930977 9.494544 9.221114 8.336550 7.697430 33 H 8.978467 10.029729 10.220518 9.389394 8.261647 34 H 5.155896 6.033404 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717539 7.434476 6.438743 42 H 11.895455 12.902694 12.743286 11.538724 10.407948 43 H 10.986012 12.145943 12.257742 11.220825 9.958778 44 H 6.703892 7.875575 8.210804 7.454190 6.206357 45 H 5.301621 6.350086 6.570058 5.804448 4.638536 46 H 6.367073 7.341717 7.213403 6.059447 4.839736 47 H 6.751952 7.895613 8.041561 7.077718 5.777268 48 H 7.782842 8.869981 8.853395 7.735742 6.466119 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156865 5.156691 5.741479 6.295201 6.289741 33 H 3.372164 4.275037 4.701528 4.417229 3.537041 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321534 9.153169 10.512195 11.130706 10.464717 38 H 10.034544 10.649931 12.032409 12.830713 12.332765 39 H 8.115934 8.191264 9.489110 10.602107 10.550879 40 H 5.859792 6.114925 7.462976 8.459456 8.282722 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760229 9.330545 8.029705 5.263591 5.198598 37 H 9.090252 9.370224 9.046082 5.700992 6.825397 38 H 10.980991 10.308075 10.831918 7.061990 8.935436 39 H 9.390434 8.351521 9.764920 4.975088 8.040533 40 H 7.078889 7.175796 7.736603 2.709696 5.586506 41 H 3.358034 5.072412 4.972001 3.152421 4.414308 42 H 3.376654 6.981769 5.190671 6.903739 5.944638 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967607 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352684 7.436745 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605608 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269035 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143843 7.368284 5.441932 42 H 10.992160 12.208861 13.901597 11.584583 9.481009 43 H 9.604301 11.088612 13.058009 11.499176 9.193486 44 H 5.524524 6.708736 8.680316 7.995873 5.790303 45 H 4.823562 5.486669 7.197591 6.331355 4.286145 46 H 5.803041 6.808355 8.363364 6.283001 3.964149 47 H 5.430691 6.943138 8.821890 7.489595 5.120639 48 H 6.718797 8.075275 9.859770 7.988827 5.621850 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074932 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458616489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060210786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000014 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000003425 0.000000988 2 9 0.000002094 0.000003003 0.000001350 3 9 -0.000001106 -0.000000840 -0.000000522 4 8 -0.000000563 -0.000000720 -0.000000346 5 7 0.000002973 -0.000000687 0.000000466 6 7 0.000002942 -0.000002382 -0.000000039 7 7 0.000004729 -0.000001849 0.000000612 8 7 -0.000001032 0.000000673 0.000000023 9 7 -0.000002911 -0.000005529 -0.000002231 10 6 0.000003994 -0.000002820 0.000000013 11 6 0.000004203 -0.000000432 0.000000807 12 6 0.000002002 0.000000392 0.000000571 13 6 0.000000275 0.000000619 0.000000223 14 6 -0.000000595 0.000002150 0.000000473 15 6 -0.000002348 0.000002372 0.000000168 16 6 -0.000000604 0.000001930 0.000000419 17 6 -0.000000422 0.000002186 0.000000554 18 6 -0.000000899 0.000000777 -0.000000001 19 6 -0.000002904 -0.000004252 -0.000002166 20 6 -0.000001381 -0.000000551 -0.000000472 21 6 -0.000001002 -0.000000620 -0.000000414 22 6 -0.000001309 -0.000001933 -0.000000922 23 6 -0.000002102 -0.000003182 -0.000001339 24 6 -0.000002571 -0.000003091 -0.000001343 25 6 -0.000002128 -0.000001815 -0.000001002 26 6 0.000000348 0.000000909 0.000000324 27 6 -0.000000443 -0.000000112 -0.000000094 28 6 -0.000000337 0.000000129 -0.000000041 29 6 0.000000493 0.000001340 0.000000510 30 6 0.000001327 0.000002288 0.000001030 31 6 0.000001253 0.000002051 0.000000871 32 1 0.000004199 -0.000004169 -0.000000267 33 1 0.000004464 0.000000727 0.000001258 34 1 -0.000000811 -0.000000752 -0.000000395 35 1 0.000000058 0.000003156 0.000000946 36 1 -0.000000299 0.000002610 0.000000704 37 1 -0.000000408 0.000000337 0.000000012 38 1 -0.000001171 -0.000001895 -0.000000848 39 1 -0.000003171 -0.000004028 -0.000001924 40 1 -0.000002407 -0.000001773 -0.000001081 41 1 -0.000001102 -0.000001054 -0.000000560 42 1 0.000000564 0.000001461 0.000000552 43 1 0.000002042 0.000003233 0.000001421 44 1 0.000002581 0.000001509 0.000001035 45 1 0.000001885 -0.000000055 0.000000435 46 1 -0.000002990 0.000001311 -0.000000296 47 1 -0.000002961 0.000003386 0.000000323 48 1 -0.000002352 0.000002568 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005529 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000037 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= -2.73D-12 DEPred=-2.61D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.51459655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58621 0.41379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 0.00000 -0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 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0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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=-8.922481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099818 6.702080 2 9 0 -1.709359 11.024757 3.033194 3 9 0 2.316031 9.186770 -0.080012 4 8 0 1.179730 8.318056 4.482411 5 7 0 1.080737 11.283604 4.984204 6 7 0 2.361074 11.070210 5.349707 7 7 0 2.169874 13.016201 4.216801 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571161 4.011351 12.033624 10 6 0 2.970095 12.136214 4.868169 11 6 0 0.988203 12.440463 4.307647 12 6 0 0.046281 10.312476 5.238152 13 6 0 0.063994 9.133617 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255342 7.085050 3.484844 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169801 7.374126 8.069779 18 6 0 -0.875853 7.028289 7.794870 19 6 0 2.817532 4.523266 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203004 6.285326 10.081246 22 6 0 0.691502 5.673554 10.937462 23 6 0 1.888503 5.153249 10.435208 24 6 0 2.174779 5.253261 9.071259 25 6 0 1.270568 5.864739 8.223004 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990393 28 6 0 1.312071 9.638367 0.689186 29 6 0 0.412574 10.539330 0.150879 30 6 0 -0.617434 11.000309 0.958857 31 6 0 -0.707418 10.540686 2.257246 32 1 0 4.028831 12.286878 4.998367 33 1 0 0.053865 12.812398 3.921358 34 1 0 1.008403 7.866699 5.325715 35 1 0 -2.084546 8.968648 4.122047 36 1 0 -2.727075 7.230002 8.978968 37 1 0 -1.115787 6.699096 10.485748 38 1 0 0.474505 5.601330 11.993162 39 1 0 3.099702 4.850760 8.684581 40 1 0 1.485500 5.937208 7.167401 41 1 0 1.940647 8.479194 2.377235 42 1 0 0.521419 10.872250 -0.870343 43 1 0 -1.345846 11.710588 0.596893 44 1 0 -0.908374 10.830180 5.203856 45 1 0 0.195556 9.918125 6.240521 46 1 0 -0.401542 6.452382 3.719458 47 1 0 -2.168112 6.509005 3.625460 48 1 0 -1.191332 7.382900 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380033 3.414392 5.618624 3.009330 0.000000 6 N 6.192370 4.683666 5.747280 3.118033 1.348478 7 N 7.487653 4.518321 5.757474 4.808690 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519857 9 N 9.329232 12.572967 13.232554 9.015957 10.429871 10 C 7.357296 5.147792 5.797543 4.234683 2.076074 11 C 6.301054 3.302317 5.621494 4.130552 1.343359 12 C 3.965801 2.907139 5.890827 2.415277 1.441415 13 C 3.993305 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753633 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298888 17 C 1.712432 6.237492 9.477734 4.997957 5.947335 18 C 2.538716 6.272164 8.767036 4.106252 5.462215 19 C 8.172784 11.462217 12.324369 7.987083 9.424546 20 C 3.975968 7.545810 9.497686 4.781328 6.237371 21 C 4.689597 8.625911 10.863474 6.114810 7.253317 22 C 6.060853 9.842610 11.677607 6.992814 8.189350 23 C 6.749918 10.109848 11.270400 6.778950 8.243009 24 C 6.283564 9.211674 9.961838 5.607194 7.366546 25 C 4.971302 7.901890 9.003830 4.474266 6.315850 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935728 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525197 1.356578 4.054270 3.667802 3.344506 32 H 8.274163 6.195295 6.191469 4.912752 3.114164 33 H 6.218861 2.663354 5.854360 4.667061 2.126339 34 H 4.151511 4.755545 5.716149 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126580 10.551160 6.055247 6.847573 37 H 4.412082 8.637374 11.384251 6.628008 7.490622 38 H 6.755333 10.698778 12.728241 8.018063 9.043299 39 H 7.106304 9.653160 9.809853 5.776390 7.690936 40 H 4.913047 7.292595 7.985890 3.601543 5.789139 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895572 43 H 7.261585 2.556965 4.498578 5.743262 5.031811 44 H 3.697510 2.321898 6.404439 3.345359 2.051926 45 H 3.620804 3.891052 6.706745 2.572891 2.055824 46 H 4.226017 4.804993 5.412767 2.561886 5.209361 47 H 3.540331 4.577472 6.403787 3.900652 5.932791 48 H 4.648113 3.726064 4.680295 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796252 12.006401 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849813 0.000000 11 C 2.201876 1.317602 5.759325 11.722301 2.081982 12 C 2.438211 3.586494 3.289148 9.915009 3.465775 13 C 3.204464 4.416960 2.956866 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010025 5.716710 15 C 5.695409 6.888137 3.133937 10.287099 6.729202 16 C 4.965317 6.461596 1.301107 8.866071 6.183434 17 C 6.448927 8.093901 2.300771 7.744608 7.703656 18 C 5.726573 7.611446 1.376269 6.844333 7.031912 19 C 8.870095 11.088789 6.465765 1.159165 9.978315 20 C 6.204464 8.280978 2.455568 5.378261 7.499947 21 C 7.201185 9.237258 3.728509 4.819446 8.454444 22 C 7.945714 10.063167 4.866931 3.500989 9.153922 23 C 7.816398 10.028648 5.071024 2.586543 8.995753 24 C 6.908079 9.155820 4.228953 3.502546 8.103922 25 C 6.044995 8.246322 2.849687 4.821681 7.312640 26 C 3.639736 4.166816 4.413382 11.320058 4.272188 27 C 4.019906 4.535690 5.173061 11.537777 4.481418 28 C 4.987087 4.958796 6.515458 12.863245 5.143168 29 C 5.577302 5.074910 7.181752 13.920877 5.598551 30 C 5.306220 4.737838 6.659899 13.749194 5.426174 31 C 4.388548 4.271632 5.337404 12.510636 4.784007 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475523 3.139757 34 H 3.477467 5.394078 1.976846 8.150306 4.720841 35 H 5.068259 5.872968 3.315120 10.915808 6.011619 36 H 7.335393 8.952008 3.340207 7.704441 8.568975 37 H 7.587761 9.486890 4.073726 5.620265 8.821218 38 H 8.809273 10.877793 5.824970 3.481228 9.984899 39 H 7.095669 9.354147 4.862768 3.484676 8.225548 40 H 5.515284 7.699776 2.492518 5.633741 6.776294 41 H 3.965567 4.901121 4.926610 10.764110 4.542940 42 H 6.489419 5.761335 8.250321 14.929342 6.365858 43 H 6.061402 5.212356 7.413743 14.637419 6.087060 44 H 3.281490 3.902381 3.765410 10.639943 4.106206 45 H 2.609659 4.194217 2.692447 8.935588 3.808062 46 H 5.622642 7.067055 2.926155 9.532385 6.707713 47 H 6.655160 7.842922 3.442558 10.482116 7.720815 48 H 5.889246 6.796279 4.133898 11.228959 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891771 2.504520 1.499468 2.477727 17 C 7.056514 4.643601 4.773666 3.904012 4.684167 18 C 6.702764 4.262982 4.240912 3.657029 4.327072 19 C 10.731193 8.840041 8.887349 8.883171 9.191987 20 C 7.543057 5.242801 5.253156 4.913393 5.438844 21 C 8.522859 6.303621 6.508274 6.130716 6.727517 22 C 9.478056 7.376859 7.568557 7.321248 7.830966 23 C 9.563526 7.551212 7.590088 7.509484 7.869128 24 C 8.703783 6.694690 6.549644 6.559682 6.806557 25 C 7.658322 5.494595 5.295483 5.201498 5.506318 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006177 3.633793 2.525196 3.555856 3.570380 28 C 4.588017 4.769669 3.793192 4.696824 4.574576 29 C 4.606992 5.105485 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702850 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638066 7.567843 33 H 1.077284 2.825530 3.692177 4.707535 5.891272 34 H 4.685743 2.629671 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922968 5.584519 5.823657 4.937167 5.689675 37 H 8.692468 6.476433 6.810673 6.305112 7.012923 38 H 10.300717 8.246722 8.533932 8.253624 8.808250 39 H 9.012191 7.143640 6.881377 7.027709 7.141130 40 H 7.121645 4.993628 4.564447 4.567913 4.731911 41 H 4.508358 3.890295 2.720843 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453812 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266960 6.739079 27 C 4.829671 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890316 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432957 7.716136 32 H 7.052059 8.484794 7.715511 10.082914 8.017584 33 H 5.477829 7.192280 7.023132 11.447361 8.015565 34 H 2.482996 4.227706 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107884 6.276031 9.815114 6.929830 42 H 7.579455 9.970222 9.581979 13.932386 10.590947 43 H 6.471762 8.679161 8.599749 13.561362 9.809288 44 H 3.046474 4.663585 4.600954 9.540923 5.745936 45 H 2.627859 3.925943 3.451820 7.858065 4.312717 46 H 2.745333 4.785566 4.143141 8.473813 5.016514 47 H 2.699555 4.527737 4.395858 9.378621 5.559738 48 H 3.427598 5.714348 5.376030 10.151422 6.476087 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624344 9.379919 8.153300 7.059975 28 C 10.087077 11.005999 10.743998 9.499083 8.426173 29 C 10.820706 11.836552 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413548 10.326475 9.094309 31 C 8.920622 10.049483 10.131256 9.093663 7.833720 32 H 8.930997 9.494560 9.221112 8.336530 7.697413 33 H 8.978467 10.029726 10.220505 9.389373 8.261628 34 H 5.155902 6.033409 5.851864 4.713767 3.531410 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266602 5.286227 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292171 9.094475 8.717544 7.434476 6.438742 42 H 11.895460 12.902699 12.743288 11.538722 10.407946 43 H 10.986015 12.145944 12.257739 11.220819 9.958772 44 H 6.703893 7.875572 8.210792 7.454171 6.206339 45 H 5.301626 6.350086 6.570046 5.804426 4.638515 46 H 6.367077 7.341723 7.213415 6.059464 4.839752 47 H 6.751952 7.895615 8.041571 7.077735 5.777284 48 H 7.782844 8.869985 8.853404 7.735754 6.466130 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156858 5.156682 5.741466 6.295187 6.289728 33 H 3.372173 4.275049 4.701541 4.417241 3.537050 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321542 9.153179 10.512204 11.130714 10.464724 38 H 10.034550 10.649939 12.032417 12.830719 12.332770 39 H 8.115926 8.191259 9.489107 10.602102 10.550871 40 H 5.859782 6.114917 7.462970 8.459449 8.282714 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669408 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914067 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744126 0.000000 33 H 2.917104 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010846 4.403123 3.497061 0.000000 36 H 7.760231 9.330565 8.029707 5.263595 5.198597 37 H 9.090260 9.370259 9.046092 5.701002 6.825397 38 H 10.980994 10.308101 10.831919 7.061997 8.935436 39 H 9.390424 8.351485 9.764892 4.975079 8.040532 40 H 7.078879 7.175761 7.736577 2.709681 5.586505 41 H 3.358034 5.072406 4.972014 3.152422 4.414308 42 H 3.376654 6.981753 5.190682 6.903740 5.944637 43 H 2.129093 6.970814 3.771637 6.532972 4.526657 44 H 2.967608 5.151717 2.549489 3.531444 2.453363 45 H 4.131516 4.674177 3.711525 2.388710 3.253967 46 H 4.352684 7.436744 6.379496 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199863 7.605603 5.764103 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846385 10.143853 7.368281 5.441925 42 H 10.992161 12.208868 13.901603 11.584579 9.481004 43 H 9.604302 11.088618 13.058012 11.499168 9.193477 44 H 5.524529 6.708745 8.680317 7.995848 5.790278 45 H 4.823574 5.486685 7.197597 6.331325 4.286112 46 H 5.803038 6.808355 8.363368 6.283021 3.964170 47 H 5.430683 6.943131 8.821890 7.489617 5.120662 48 H 6.718793 8.075274 9.859773 7.988842 5.621865 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105521 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458927534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060521836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003424 0.000000999 2 9 0.000002053 0.000003006 0.000001375 3 9 -0.000001149 -0.000000820 -0.000000478 4 8 -0.000000557 -0.000000748 -0.000000324 5 7 0.000002952 -0.000000782 0.000000551 6 7 0.000002900 -0.000002311 -0.000000042 7 7 0.000004787 -0.000001755 0.000000540 8 7 -0.000001015 0.000000669 -0.000000126 9 7 -0.000003004 -0.000005486 -0.000002329 10 6 0.000004005 -0.000002883 0.000000085 11 6 0.000004141 -0.000000539 0.000000762 12 6 0.000002015 0.000000432 0.000000572 13 6 0.000000264 0.000000695 0.000000305 14 6 -0.000000587 0.000002134 0.000000491 15 6 -0.000002358 0.000002343 0.000000151 16 6 -0.000000684 0.000001975 0.000000408 17 6 -0.000000453 0.000002231 0.000000559 18 6 -0.000000987 0.000000783 0.000000091 19 6 -0.000002498 -0.000004512 -0.000001778 20 6 -0.000001369 -0.000000554 -0.000000505 21 6 -0.000001009 -0.000000598 -0.000000347 22 6 -0.000001523 -0.000001817 -0.000000836 23 6 -0.000002261 -0.000003091 -0.000001439 24 6 -0.000002561 -0.000003074 -0.000001633 25 6 -0.000002091 -0.000001847 -0.000001045 26 6 0.000000373 0.000000856 0.000000362 27 6 -0.000000433 -0.000000109 -0.000000110 28 6 -0.000000328 0.000000161 -0.000000127 29 6 0.000000536 0.000001292 0.000000528 30 6 0.000001326 0.000002293 0.000000994 31 6 0.000001276 0.000002042 0.000000853 32 1 0.000004215 -0.000004159 -0.000000257 33 1 0.000004459 0.000000759 0.000001229 34 1 -0.000000797 -0.000000729 -0.000000436 35 1 0.000000061 0.000003136 0.000000948 36 1 -0.000000289 0.000002599 0.000000706 37 1 -0.000000391 0.000000364 0.000000011 38 1 -0.000001142 -0.000001889 -0.000000820 39 1 -0.000003139 -0.000004078 -0.000001916 40 1 -0.000002420 -0.000001794 -0.000001080 41 1 -0.000001101 -0.000001046 -0.000000546 42 1 0.000000560 0.000001456 0.000000566 43 1 0.000002022 0.000003239 0.000001417 44 1 0.000002618 0.000001495 0.000001048 45 1 0.000001877 -0.000000041 0.000000383 46 1 -0.000002994 0.000001316 -0.000000301 47 1 -0.000002949 0.000003400 0.000000322 48 1 -0.000002344 0.000002560 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005486 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000028 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= -3.05D-11 DEPred=-8.92D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.55423792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 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 0.000212 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.218281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099857 6.702095 2 9 0 -1.709374 11.024740 3.033173 3 9 0 2.316054 9.186774 -0.079995 4 8 0 1.179737 8.318081 4.482427 5 7 0 1.080714 11.283624 4.984207 6 7 0 2.361044 11.070248 5.349745 7 7 0 2.169855 13.016216 4.216798 8 7 0 -0.477957 7.325375 6.511305 9 7 0 3.571151 4.011294 12.033597 10 6 0 2.970067 12.136248 4.868201 11 6 0 0.988186 12.440469 4.307625 12 6 0 0.046260 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255317 7.085041 3.484854 16 6 0 -1.424480 7.891941 5.821395 17 6 0 -2.169785 7.374162 8.069793 18 6 0 -0.875846 7.028301 7.794874 19 6 0 2.817525 4.523222 11.316909 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202974 6.285367 10.081253 22 6 0 0.691528 5.673580 10.937463 23 6 0 1.888499 5.153220 10.435194 24 6 0 2.174749 5.253191 9.071236 25 6 0 1.270542 5.864684 8.222987 26 6 0 0.188452 9.632095 2.808213 27 6 0 1.219088 9.180642 1.990403 28 6 0 1.312085 9.638365 0.689193 29 6 0 0.412582 10.539315 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028799 12.286924 4.998423 33 1 0 0.053855 12.812390 3.921307 34 1 0 1.008405 7.866718 5.325727 35 1 0 -2.084545 8.968635 4.122038 36 1 0 -2.727054 7.230050 8.978987 37 1 0 -1.115732 6.699181 10.485765 38 1 0 0.474552 5.601389 11.993170 39 1 0 3.099650 4.850648 8.684547 40 1 0 1.485453 5.937122 7.167378 41 1 0 1.940664 8.479212 2.377255 42 1 0 0.521429 10.872228 -0.870350 43 1 0 -1.345855 11.710558 0.596870 44 1 0 -0.908397 10.830189 5.203840 45 1 0 0.195528 9.918146 6.240521 46 1 0 -0.401513 6.452383 3.719479 47 1 0 -2.168083 6.508988 3.625466 48 1 0 -1.191300 7.382884 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379997 3.414402 5.618629 3.009324 0.000000 6 N 6.192326 4.683682 5.747310 3.118036 1.348478 7 N 7.487619 4.518336 5.757467 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801742 4.519869 9 N 9.329232 12.572986 13.232535 9.015955 10.429906 10 C 7.357255 5.147810 5.797567 4.234679 2.076074 11 C 6.301025 3.302324 5.621475 4.130536 1.343359 12 C 3.965768 2.907141 5.890829 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065319 5.789800 2.436822 3.823411 15 C 3.753655 3.991417 5.466271 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298883 17 C 1.712432 6.237486 9.477730 4.997947 5.947308 18 C 2.538716 6.272167 8.767029 4.106246 5.462211 19 C 8.172784 11.462235 12.324351 7.987080 9.424577 20 C 3.975968 7.545819 9.497676 4.781323 6.237380 21 C 4.689599 8.625910 10.863454 6.114791 7.253296 22 C 6.060855 9.842613 11.677585 6.992798 8.189341 23 C 6.749917 10.109863 11.270384 6.778947 8.243035 24 C 6.283562 9.211698 9.961831 5.607207 7.366603 25 C 4.971300 7.901913 9.003826 4.474281 6.315903 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736382 3.611922 2.346460 4.927956 4.935737 30 C 6.827424 2.344307 3.601858 4.779091 4.378076 31 C 5.525187 1.356578 4.054270 3.667802 3.344515 32 H 8.274119 6.195316 6.191507 4.912751 3.114164 33 H 6.218843 2.663353 5.854319 4.667041 2.126340 34 H 4.151500 4.755547 5.716146 0.971719 3.434692 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126573 10.551155 6.055236 6.847541 37 H 4.412085 8.637360 11.384224 6.627977 7.490569 38 H 6.755335 10.698776 12.728214 8.018040 9.043273 39 H 7.106301 9.653193 9.809853 5.776415 7.691020 40 H 4.913042 7.292628 7.985897 3.601582 5.789225 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760331 4.498581 2.585748 5.967349 5.895582 43 H 7.261578 2.556965 4.498578 5.743262 5.031822 44 H 3.697480 2.321897 6.404437 3.345359 2.051927 45 H 3.620760 3.891051 6.706748 2.572892 2.055823 46 H 4.226035 4.804994 5.412769 2.561888 5.209359 47 H 3.540366 4.577471 6.403785 3.900653 5.932790 48 H 4.648134 3.726065 4.680291 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682914 0.000000 9 N 9.796278 12.006440 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849842 0.000000 11 C 2.201876 1.317602 5.759337 11.722343 2.081982 12 C 2.438211 3.586493 3.289164 9.915042 3.465775 13 C 3.204472 4.416955 2.956870 9.967438 4.226275 14 C 4.645912 5.819163 2.464150 10.010019 5.716712 15 C 5.695416 6.888133 3.133920 10.287065 6.729206 16 C 4.965308 6.461592 1.301107 8.866069 6.183427 17 C 6.448886 8.093875 2.300771 7.744608 7.703619 18 C 5.726556 7.611442 1.376269 6.844332 7.031898 19 C 8.870117 11.088823 6.465763 1.159165 9.978340 20 C 6.204460 8.280986 2.455567 5.378260 7.499944 21 C 7.201142 9.237233 3.728506 4.819447 8.454402 22 C 7.945684 10.063155 4.866928 3.500990 9.153892 23 C 7.816413 10.028674 5.071022 2.586543 8.995770 24 C 6.908137 9.155881 4.228953 3.502546 8.103981 25 C 6.045048 8.246376 2.849687 4.821680 7.312694 26 C 3.639756 4.166814 4.413383 11.320060 4.272203 27 C 4.019931 4.535682 5.173058 11.537768 4.481435 28 C 4.987118 4.958794 6.515456 12.863234 5.143193 29 C 5.577333 5.074916 7.181751 13.920873 5.598580 30 C 5.306247 4.737850 6.659901 13.749199 5.426202 31 C 4.388571 4.271641 5.337407 12.510645 4.784029 32 H 2.094071 2.144407 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090833 12.475572 3.139757 34 H 3.477473 5.394073 1.976845 8.150306 4.720841 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335343 8.951976 3.340207 7.704441 8.568928 37 H 7.587681 9.486831 4.073722 5.620266 8.821138 38 H 8.809220 10.877760 5.824967 3.481229 9.984846 39 H 7.095764 9.354240 4.862769 3.484675 8.225646 40 H 5.515381 7.699864 2.492519 5.633741 6.776390 41 H 3.965587 4.901107 4.926605 10.764094 4.542950 42 H 6.489451 5.761342 8.250319 14.929335 6.365889 43 H 6.061429 5.212373 7.413745 14.637429 6.087090 44 H 3.281488 3.902384 3.765431 10.639984 4.106206 45 H 2.609652 4.194217 2.692465 8.935628 3.808058 46 H 5.622647 7.067047 2.926132 9.532340 6.707715 47 H 6.655165 7.842919 3.442540 10.482077 7.720818 48 H 5.889258 6.796276 4.133884 11.228923 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056497 4.643581 4.773657 3.904013 4.684176 18 C 6.702766 4.262984 4.240910 3.657028 4.327065 19 C 10.731232 8.840072 8.887356 8.883166 9.191956 20 C 7.543072 5.242814 5.253157 4.913390 5.438827 21 C 8.522847 6.303611 6.508262 6.130712 6.727510 22 C 9.478055 7.376859 7.568549 7.321243 7.830952 23 C 9.563558 7.551238 7.590093 7.509479 7.869100 24 C 8.703843 6.694740 6.549663 6.559678 6.806519 25 C 7.658376 5.494644 5.295502 5.201494 5.506282 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570379 28 C 4.588000 4.769670 3.793193 4.696823 4.574575 29 C 4.606981 5.105487 4.333715 5.071824 5.082255 30 C 3.983276 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638070 7.567850 33 H 1.077284 2.825530 3.692163 4.707530 5.891260 34 H 4.685738 2.629677 1.919822 2.489249 3.020640 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922947 5.584496 5.823646 4.937168 5.689687 37 H 8.692426 6.476397 6.810649 6.305107 7.012926 38 H 10.300700 8.246710 8.533918 8.253619 8.808241 39 H 9.012275 7.143709 6.881406 7.027706 7.141082 40 H 7.121726 4.993702 4.564483 4.567910 4.731862 41 H 4.508336 3.890295 2.720842 3.782159 3.658522 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444122 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769833 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520771 4.937245 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192235 5.725317 10.266962 6.739078 27 C 4.829669 7.190745 6.535534 10.546576 7.370381 28 C 6.072749 8.468960 7.879732 11.890306 8.746477 29 C 6.522131 8.910448 8.509876 12.909588 9.522332 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432965 7.716139 32 H 7.052050 8.484750 7.715490 10.082932 8.017574 33 H 5.477831 7.192276 7.023143 11.447406 8.015589 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117256 4.258448 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720946 2.721537 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970218 9.581975 13.932380 10.590942 43 H 6.471761 8.679157 8.599750 13.561370 9.809292 44 H 3.046477 4.663573 4.600964 9.540961 5.745957 45 H 2.627851 3.925914 3.451820 7.858103 4.312734 46 H 2.745331 4.785571 4.143129 8.473771 5.016489 47 H 2.699557 4.527755 4.395852 9.378584 5.559720 48 H 3.427598 5.714357 5.376023 10.151389 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006737 7.895925 6.684615 27 C 8.710151 9.624327 9.379911 8.153303 7.059980 28 C 10.087060 11.005982 10.743989 9.499083 8.426176 29 C 10.820693 11.836540 11.702802 10.517661 9.367351 30 C 10.277190 11.386837 11.413551 10.326488 9.094321 31 C 8.920614 10.049479 10.131262 9.093679 7.833736 32 H 8.930943 9.494518 9.221122 8.336588 7.697464 33 H 8.978470 10.029739 10.220544 9.389433 8.261682 34 H 5.155884 6.033394 5.851862 4.713780 3.531426 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292149 9.094453 8.717530 7.434473 6.438742 42 H 11.895447 12.902686 12.743282 11.538725 10.407951 43 H 10.986009 12.145941 12.257746 11.220834 9.958787 44 H 6.703893 7.875583 8.210826 7.454224 6.206389 45 H 5.301614 6.350088 6.570080 5.804487 4.638575 46 H 6.367062 7.341700 7.213376 6.059413 4.839704 47 H 6.751951 7.895605 8.041539 7.077685 5.777237 48 H 7.782835 8.869969 8.853375 7.735716 6.466095 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741503 6.295227 6.289765 33 H 3.372146 4.275014 4.701503 4.417206 3.537023 34 H 3.182256 3.590984 4.972766 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235223 8.259367 9.530756 9.937007 9.109769 37 H 8.321520 9.153153 10.512180 11.130693 10.464706 38 H 10.034534 10.649917 12.032395 12.830702 12.332758 39 H 8.115948 8.191271 9.489115 10.602114 10.550891 40 H 5.859808 6.114936 7.462984 8.459465 8.282735 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996868 4.613469 5.525058 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363593 5.229076 0.000000 35 H 2.800940 7.010854 4.403124 3.497060 0.000000 36 H 7.760225 9.330510 8.029701 5.263583 5.198600 37 H 9.090241 9.370165 9.046069 5.700973 6.825397 38 H 10.980985 10.308032 10.831920 7.061976 8.935437 39 H 9.390449 8.351588 9.764971 4.975104 8.040534 40 H 7.078905 7.175859 7.736650 2.709722 5.586506 41 H 3.358034 5.072425 4.971978 3.152418 4.414307 42 H 3.376654 6.981798 5.190648 6.903738 5.944637 43 H 2.129093 6.970852 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531452 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253963 46 H 4.352685 7.436748 6.379481 2.562858 3.053879 47 H 4.501119 8.583175 6.690097 3.850245 2.510662 48 H 3.199863 7.605616 5.764086 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941953 2.467359 0.000000 41 H 8.181128 8.846355 10.143824 7.368288 5.441941 42 H 10.992158 12.208848 13.901585 11.584589 9.481017 43 H 9.604299 11.088602 13.058004 11.499191 9.193500 44 H 5.524513 6.708722 8.680317 7.995916 5.790346 45 H 4.823540 5.486641 7.197584 6.331408 4.286201 46 H 5.803045 6.808351 8.363350 6.282960 3.964106 47 H 5.430705 6.943148 8.821888 7.489552 5.120595 48 H 6.718805 8.075275 9.859761 7.988794 5.621819 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650317 4.327081 47 H 4.724575 6.817895 6.074931 4.769785 4.903828 48 H 3.318893 5.105519 4.706292 4.427601 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458782602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060376867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2244 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3564 3315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000070 0.000003327 0.000000934 2 9 0.000002097 0.000003022 0.000001319 3 9 -0.000001031 -0.000000857 -0.000000566 4 8 -0.000000700 -0.000000659 -0.000000395 5 7 0.000003370 -0.000000617 0.000000172 6 7 0.000002819 -0.000002235 0.000000153 7 7 0.000004839 -0.000001757 0.000000462 8 7 -0.000001058 0.000000677 -0.000000001 9 7 -0.000003010 -0.000005457 -0.000002300 10 6 0.000003992 -0.000003123 0.000000021 11 6 0.000004013 -0.000000258 0.000001181 12 6 0.000001958 0.000000243 0.000000544 13 6 0.000000406 0.000000584 0.000000113 14 6 -0.000000740 0.000002026 0.000000528 15 6 -0.000002270 0.000002415 0.000000187 16 6 -0.000000469 0.000001990 0.000000372 17 6 -0.000000469 0.000002233 0.000000549 18 6 -0.000000916 0.000000735 0.000000002 19 6 -0.000002587 -0.000004472 -0.000001908 20 6 -0.000001306 -0.000000578 -0.000000428 21 6 -0.000001033 -0.000000599 -0.000000528 22 6 -0.000001295 -0.000001934 -0.000000899 23 6 -0.000002284 -0.000003069 -0.000001497 24 6 -0.000002476 -0.000003148 -0.000001318 25 6 -0.000002278 -0.000001722 -0.000000986 26 6 0.000000347 0.000000898 0.000000320 27 6 -0.000000443 -0.000000049 -0.000000187 28 6 -0.000000385 0.000000066 0.000000231 29 6 0.000000471 0.000001370 0.000000443 30 6 0.000001338 0.000002297 0.000000922 31 6 0.000001252 0.000002020 0.000001056 32 1 0.000004195 -0.000004133 -0.000000289 33 1 0.000004387 0.000000635 0.000001199 34 1 -0.000000799 -0.000000768 -0.000000343 35 1 0.000000082 0.000003189 0.000000953 36 1 -0.000000298 0.000002666 0.000000691 37 1 -0.000000408 0.000000339 0.000000007 38 1 -0.000001145 -0.000001902 -0.000000827 39 1 -0.000003182 -0.000004041 -0.000001902 40 1 -0.000002413 -0.000001770 -0.000001097 41 1 -0.000001093 -0.000001055 -0.000000610 42 1 0.000000543 0.000001474 0.000000547 43 1 0.000002044 0.000003234 0.000001411 44 1 0.000002539 0.000001526 0.000001010 45 1 0.000001879 -0.000000011 0.000000471 46 1 -0.000003017 0.000001300 -0.000000296 47 1 -0.000003003 0.000003343 0.000000313 48 1 -0.000002391 0.000002600 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000048 Search for a local minimum. Step number 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= -5.00D-12 DEPred=-1.22D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.69449420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 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2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000053 0.000004 NO Predicted change in Energy=-2.416512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901376 8.099800 6.702072 2 9 0 -1.709353 11.024763 3.033202 3 9 0 2.316023 9.186772 -0.080018 4 8 0 1.179728 8.318045 4.482403 5 7 0 1.080746 11.283595 4.984203 6 7 0 2.361086 11.070194 5.349693 7 7 0 2.169882 13.016196 4.216806 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571165 4.011376 12.033637 10 6 0 2.970106 12.136199 4.868157 11 6 0 0.988209 12.440461 4.307659 12 6 0 0.046289 10.312469 5.238154 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255447 8.315260 4.392886 15 6 0 -1.255353 7.085053 3.484839 16 6 0 -1.424485 7.891931 5.821390 17 6 0 -2.169807 7.374110 8.069772 18 6 0 -0.875856 7.028284 7.794867 19 6 0 2.817536 4.523285 11.316940 20 6 0 0.070056 6.386976 8.713327 21 6 0 -0.203014 6.285314 10.081244 22 6 0 0.691493 5.673548 10.937463 23 6 0 1.888504 5.153261 10.435214 24 6 0 2.174790 5.253286 9.071268 25 6 0 1.270577 5.864758 8.223010 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219073 9.180633 1.990389 28 6 0 1.312066 9.638369 0.689183 29 6 0 0.412572 10.539338 0.150881 30 6 0 -0.617433 11.000318 0.958862 31 6 0 -0.707416 10.540691 2.257251 32 1 0 4.028844 12.286858 4.998345 33 1 0 0.053869 12.812402 3.921382 34 1 0 1.008402 7.866692 5.325709 35 1 0 -2.084546 8.968653 4.122050 36 1 0 -2.727084 7.229982 8.978959 37 1 0 -1.115806 6.699069 10.485742 38 1 0 0.474489 5.601315 11.993161 39 1 0 3.099721 4.850799 8.684595 40 1 0 1.485516 5.937236 7.167410 41 1 0 1.940641 8.479188 2.377226 42 1 0 0.521415 10.872260 -0.870341 43 1 0 -1.345843 11.710601 0.596903 44 1 0 -0.908365 10.830175 5.203862 45 1 0 0.195567 9.918115 6.240521 46 1 0 -0.401554 6.452380 3.719448 47 1 0 -2.168125 6.509011 3.625456 48 1 0 -1.191345 7.382907 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841171 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650803 4.215838 4.781374 0.000000 5 N 5.380048 3.414389 5.618622 3.009333 0.000000 6 N 6.192388 4.683660 5.747266 3.118031 1.348478 7 N 7.487666 4.518317 5.757477 4.808697 2.185639 8 N 2.551289 5.224842 7.397071 2.801741 4.519852 9 N 9.329233 12.572959 13.232564 9.015959 10.429855 10 C 7.357314 5.147785 5.797532 4.234685 2.076073 11 C 6.301065 3.302315 5.621503 4.130560 1.343359 12 C 3.965815 2.907138 5.890826 2.415278 1.441416 13 C 3.993310 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753624 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298889 17 C 1.712432 6.237493 9.477737 4.997961 5.947345 18 C 2.538716 6.272162 8.767039 4.106255 5.462215 19 C 8.172785 11.462210 12.324377 7.987084 9.424531 20 C 3.975968 7.545806 9.497691 4.781330 6.237366 21 C 4.689597 8.625910 10.863482 6.114817 7.253322 22 C 6.060853 9.842606 11.677616 6.992820 8.189350 23 C 6.749918 10.109842 11.270408 6.778952 8.242996 24 C 6.283565 9.211665 9.961842 5.607191 7.366524 25 C 4.971303 7.901882 9.003833 4.474261 6.315829 26 C 5.201643 2.364701 3.614795 2.347822 2.873777 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935724 30 C 6.827434 2.344307 3.601858 4.779091 4.378062 31 C 5.525201 1.356578 4.054270 3.667801 3.344503 32 H 8.274182 6.195287 6.191451 4.912752 3.114164 33 H 6.218869 2.663357 5.854378 4.667071 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356682 6.088510 3.347929 4.015139 36 H 2.443599 7.126582 10.551162 6.055252 6.847586 37 H 4.412081 8.637376 11.384261 6.628019 7.490637 38 H 6.755332 10.698777 12.728252 8.018071 9.043304 39 H 7.106305 9.653148 9.809856 5.776382 7.690905 40 H 4.913048 7.292584 7.985889 3.601530 5.789109 41 H 6.503334 4.498079 2.584499 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895568 43 H 7.261588 2.556965 4.498578 5.743262 5.031806 44 H 3.697523 2.321898 6.404439 3.345359 2.051926 45 H 3.620822 3.891052 6.706744 2.572892 2.055825 46 H 4.226008 4.804993 5.412768 2.561886 5.209363 47 H 3.540316 4.577472 6.403789 3.900651 5.932791 48 H 4.648103 3.726062 4.680297 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682900 0.000000 9 N 9.796240 12.006383 7.607506 0.000000 10 C 1.318768 1.356102 6.142723 10.849799 0.000000 11 C 2.201876 1.317602 5.759319 11.722281 2.081982 12 C 2.438211 3.586494 3.289140 9.914995 3.465775 13 C 3.204460 4.416963 2.956863 9.967429 4.226270 14 C 4.645907 5.819165 2.464154 10.010028 5.716708 15 C 5.695406 6.888139 3.133944 10.287114 6.729201 16 C 4.965320 6.461598 1.301107 8.866072 6.183437 17 C 6.448943 8.093910 2.300771 7.744609 7.703671 18 C 5.726579 7.611447 1.376270 6.844334 7.031917 19 C 8.870085 11.088773 6.465766 1.159165 9.978304 20 C 6.204465 8.280974 2.455569 5.378261 7.499946 21 C 7.201198 9.237263 3.728510 4.819447 8.454456 22 C 7.945722 10.063168 4.866932 3.500989 9.153929 23 C 7.816390 10.028635 5.071025 2.586543 8.995744 24 C 6.908057 9.155796 4.228954 3.502546 8.103899 25 C 6.044975 8.246301 2.849687 4.821681 7.312620 26 C 3.639727 4.166817 4.413381 11.320057 4.272182 27 C 4.019895 4.535693 5.173062 11.537781 4.481410 28 C 4.987074 4.958798 6.515460 12.863250 5.143157 29 C 5.577289 5.074909 7.181753 13.920880 5.598539 30 C 5.306208 4.737835 6.659899 13.749192 5.426163 31 C 4.388539 4.271630 5.337402 12.510633 4.783999 32 H 2.094071 2.144406 6.871431 10.871449 1.077299 33 H 3.224688 2.146234 6.090809 12.475501 3.139757 34 H 3.477464 5.394079 1.976847 8.150307 4.720840 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335413 8.952019 3.340207 7.704442 8.568993 37 H 7.587787 9.486906 4.073727 5.620264 8.821242 38 H 8.809288 10.877799 5.824971 3.481228 9.984914 39 H 7.095634 9.354113 4.862768 3.484677 8.225512 40 H 5.515249 7.699746 2.492518 5.633741 6.776261 41 H 3.965557 4.901127 4.926613 10.764118 4.542935 42 H 6.489405 5.761333 8.250322 14.929345 6.365844 43 H 6.061391 5.212350 7.413741 14.637416 6.087049 44 H 3.281491 3.902379 3.765401 10.639927 4.106206 45 H 2.609662 4.194216 2.692439 8.935570 3.808064 46 H 5.622640 7.067059 2.926166 9.532405 6.707713 47 H 6.655158 7.842923 3.442566 10.482135 7.720814 48 H 5.889241 6.796281 4.133905 11.228976 6.768178 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696652 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504521 1.499468 2.477727 17 C 7.056520 4.643608 4.773670 3.904012 4.684164 18 C 6.702762 4.262981 4.240913 3.657030 4.327075 19 C 10.731176 8.840028 8.887347 8.883174 9.192001 20 C 7.543050 5.242794 5.253155 4.913395 5.438852 21 C 8.522859 6.303622 6.508277 6.130718 6.727522 22 C 9.478051 7.376856 7.568559 7.321250 7.830974 23 C 9.563511 7.551200 7.590086 7.509487 7.869141 24 C 8.703760 6.694671 6.549638 6.559685 6.806573 25 C 7.658301 5.494577 5.295476 5.201500 5.506333 26 C 3.282514 2.527398 1.516877 2.515965 3.004962 27 C 4.006186 3.633793 2.525196 3.555856 3.570381 28 C 4.588025 4.769668 3.793192 4.696824 4.574577 29 C 4.606998 5.105485 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702850 31 C 3.269319 3.083170 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122991 6.638065 7.567840 33 H 1.077285 2.825529 3.692184 4.707538 5.891278 34 H 4.685745 2.629668 1.919821 2.489254 3.020654 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922975 5.584528 5.823661 4.937166 5.689670 37 H 8.692477 6.476442 6.810680 6.305114 7.012923 38 H 10.300717 8.246724 8.533936 8.253626 8.808256 39 H 9.012159 7.143615 6.881368 7.027712 7.141149 40 H 7.121617 4.993602 4.564435 4.567915 4.731931 41 H 4.508369 3.890295 2.720843 3.782160 3.658524 42 H 5.430362 6.152464 5.413039 6.115313 6.038827 43 H 4.444121 5.043215 4.676256 5.093723 5.453812 44 H 2.644464 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815333 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266960 6.739079 27 C 4.829671 7.190754 6.535542 10.546589 7.370391 28 C 6.072751 8.468967 7.879739 11.890321 8.746487 29 C 6.522133 8.910454 8.509881 12.909594 9.522337 30 C 5.827313 8.131684 7.910423 12.690182 9.049159 31 C 4.498134 6.778733 6.559769 11.432953 7.716134 32 H 7.052062 8.484812 7.715518 10.082905 8.017587 33 H 5.477828 7.192281 7.023126 11.447341 8.015554 34 H 2.482998 4.227710 3.217157 7.095504 3.813923 35 H 2.117255 4.258444 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635229 2.666326 3.396783 39 H 6.157504 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029920 2.675849 4.581718 2.143748 41 H 4.850898 7.107888 6.276035 9.815121 6.929835 42 H 7.579456 9.970223 9.581980 13.932389 10.590948 43 H 6.471762 8.679162 8.599749 13.561358 9.809287 44 H 3.046473 4.663589 4.600950 9.540908 5.745927 45 H 2.627862 3.925954 3.451820 7.858049 4.312709 46 H 2.745334 4.785565 4.143148 8.473833 5.016526 47 H 2.699555 4.527731 4.395861 9.378638 5.559747 48 H 3.427597 5.714345 5.376033 10.151437 6.476095 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015683 9.055819 9.006736 7.895909 6.684598 27 C 8.710175 9.624350 9.379922 8.153301 7.059975 28 C 10.087083 11.006005 10.744003 9.499084 8.426174 29 C 10.820710 11.836556 11.702808 10.517655 9.367344 30 C 10.277200 11.386844 11.413546 10.326472 9.094305 31 C 8.920623 10.049483 10.131253 9.093657 7.833715 32 H 8.931014 9.494572 9.221106 8.336508 7.697394 33 H 8.978461 10.029716 10.220487 9.389350 8.261607 34 H 5.155909 6.033414 5.851865 4.713763 3.531405 35 H 6.800916 8.063123 8.378447 7.512700 6.140756 36 H 2.911762 4.236141 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862279 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292179 9.094484 8.717550 7.434479 6.438744 42 H 11.895464 12.902703 12.743291 11.538722 10.407946 43 H 10.986015 12.145943 12.257736 11.220814 9.958767 44 H 6.703889 7.875565 8.210778 7.454151 6.206320 45 H 5.301628 6.350083 6.570032 5.804402 4.638492 46 H 6.367086 7.341735 7.213432 6.059485 4.839772 47 H 6.751955 7.895623 8.041587 7.077756 5.777304 48 H 7.782849 8.869993 8.853417 7.735771 6.466145 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156850 5.156671 5.741450 6.295170 6.289713 33 H 3.372185 4.275065 4.701559 4.417257 3.537063 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235233 8.259377 9.530763 9.937013 9.109776 37 H 8.321549 9.153187 10.512212 11.130721 10.464728 38 H 10.034555 10.649947 12.032425 12.830725 12.332772 39 H 8.115919 8.191257 9.489106 10.602099 10.550865 40 H 5.859774 6.114913 7.462967 8.459446 8.282707 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744115 0.000000 33 H 2.917114 4.151684 0.000000 34 H 4.416983 5.363591 5.229085 0.000000 35 H 2.800940 7.010843 4.403123 3.497062 0.000000 36 H 7.760233 9.330587 8.029708 5.263601 5.198596 37 H 9.090264 9.370290 9.046093 5.701012 6.825396 38 H 10.980996 10.308122 10.831912 7.062004 8.935436 39 H 9.390416 8.351447 9.764862 4.975071 8.040532 40 H 7.078870 7.175727 7.736551 2.709667 5.586505 41 H 3.358035 5.072397 4.972029 3.152424 4.414308 42 H 3.376654 6.981734 5.190699 6.903740 5.944638 43 H 2.129093 6.970799 3.771647 6.532972 4.526658 44 H 2.967608 5.151717 2.549485 3.531441 2.453362 45 H 4.131515 4.674180 3.711521 2.388707 3.253968 46 H 4.352684 7.436743 6.379504 2.562876 3.053879 47 H 4.501122 8.583167 6.690110 3.850258 2.510663 48 H 3.199863 7.605598 5.764111 3.660771 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269026 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300700 4.942762 4.289723 0.000000 40 H 4.764337 4.284693 4.941952 2.467358 0.000000 41 H 8.181140 8.846396 10.143863 7.368281 5.441922 42 H 10.992163 12.208875 13.901609 11.584578 9.481001 43 H 9.604304 11.088621 13.058013 11.499160 9.193471 44 H 5.524535 6.708750 8.680314 7.995823 5.790253 45 H 4.823587 5.486697 7.197598 6.331295 4.286080 46 H 5.803035 6.808359 8.363378 6.283047 3.964196 47 H 5.430675 6.943128 8.821894 7.489643 5.120689 48 H 6.718788 8.075275 9.859779 7.988863 5.621884 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375706 6.438429 6.187961 4.650315 4.327087 47 H 4.724577 6.817899 6.074934 4.769782 4.903834 48 H 3.318899 5.105522 4.706292 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458658521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060252856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3052 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 504. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000076 0.000003537 0.000001069 2 9 0.000002036 0.000003004 0.000001409 3 9 -0.000001240 -0.000000790 -0.000000424 4 8 -0.000000420 -0.000000790 -0.000000289 5 7 0.000002708 -0.000000897 0.000000830 6 7 0.000003005 -0.000002381 -0.000000217 7 7 0.000004725 -0.000001824 0.000000660 8 7 -0.000000970 0.000000618 -0.000000077 9 7 -0.000002943 -0.000005543 -0.000002302 10 6 0.000003966 -0.000002684 0.000000132 11 6 0.000004263 -0.000000691 0.000000379 12 6 0.000002023 0.000000580 0.000000611 13 6 0.000000161 0.000000694 0.000000428 14 6 -0.000000439 0.000002229 0.000000448 15 6 -0.000002414 0.000002307 0.000000133 16 6 -0.000000785 0.000001882 0.000000552 17 6 -0.000000395 0.000002190 0.000000529 18 6 -0.000000965 0.000000850 0.000000029 19 6 -0.000002778 -0.000004314 -0.000001988 20 6 -0.000001419 -0.000000526 -0.000000528 21 6 -0.000000982 -0.000000605 -0.000000268 22 6 -0.000001520 -0.000001806 -0.000000882 23 6 -0.000002090 -0.000003187 -0.000001332 24 6 -0.000002665 -0.000003034 -0.000001622 25 6 -0.000001960 -0.000001942 -0.000001059 26 6 0.000000439 0.000000832 0.000000363 27 6 -0.000000392 -0.000000171 -0.000000071 28 6 -0.000000288 0.000000200 -0.000000334 29 6 0.000000590 0.000001250 0.000000576 30 6 0.000001326 0.000002297 0.000001035 31 6 0.000001203 0.000002110 0.000000711 32 1 0.000004209 -0.000004180 -0.000000243 33 1 0.000004508 0.000000848 0.000001263 34 1 -0.000000822 -0.000000719 -0.000000469 35 1 0.000000023 0.000003133 0.000000930 36 1 -0.000000296 0.000002563 0.000000722 37 1 -0.000000384 0.000000365 0.000000019 38 1 -0.000001165 -0.000001874 -0.000000823 39 1 -0.000003137 -0.000004077 -0.000001941 40 1 -0.000002417 -0.000001808 -0.000001059 41 1 -0.000001125 -0.000001023 -0.000000508 42 1 0.000000573 0.000001446 0.000000571 43 1 0.000002012 0.000003236 0.000001427 44 1 0.000002638 0.000001486 0.000001065 45 1 0.000001889 -0.000000090 0.000000354 46 1 -0.000002974 0.000001337 -0.000000298 47 1 -0.000002919 0.000003432 0.000000334 48 1 -0.000002313 0.000002532 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000061 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= 4.55D-11 DEPred=-2.42D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.14807723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39989 0.60011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 -0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 -0.00000 0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 -0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 -0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 0.00000 -0.00000 2.14847 A42 1.92933 0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 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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 0.000032 0.000004 NO Predicted change in Energy=-3.437615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901362 8.099834 6.702086 2 9 0 -1.709366 11.024749 3.033185 3 9 0 2.316042 9.186773 -0.080004 4 8 0 1.179733 8.318067 4.482417 5 7 0 1.080726 11.283613 4.984206 6 7 0 2.361061 11.070226 5.349724 7 7 0 2.169865 13.016208 4.216801 8 7 0 -0.477957 7.325377 6.511306 9 7 0 3.571156 4.011326 12.033613 10 6 0 2.970083 12.136229 4.868183 11 6 0 0.988195 12.440466 4.307639 12 6 0 0.046272 10.312483 5.238151 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255331 7.085046 3.484848 16 6 0 -1.424482 7.891937 5.821393 17 6 0 -2.169794 7.374141 8.069785 18 6 0 -0.875850 7.028295 7.794871 19 6 0 2.817529 4.523247 11.316921 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202990 6.285346 10.081249 22 6 0 0.691514 5.673567 10.937463 23 6 0 1.888501 5.153236 10.435202 24 6 0 2.174765 5.253229 9.071249 25 6 0 1.270556 5.864714 8.222996 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219082 9.180639 1.990397 28 6 0 1.312078 9.638367 0.689189 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000300 0.958851 31 6 0 -0.707421 10.540681 2.257242 32 1 0 4.028817 12.286898 4.998392 33 1 0 0.053860 12.812395 3.921337 34 1 0 1.008404 7.866707 5.325720 35 1 0 -2.084545 8.968642 4.122043 36 1 0 -2.727066 7.230023 8.978976 37 1 0 -1.115761 6.699137 10.485756 38 1 0 0.474527 5.601359 11.993166 39 1 0 3.099678 4.850708 8.684566 40 1 0 1.485478 5.937167 7.167391 41 1 0 1.940655 8.479203 2.377243 42 1 0 0.521423 10.872241 -0.870346 43 1 0 -1.345850 11.710575 0.596883 44 1 0 -0.908384 10.830184 5.203849 45 1 0 0.195543 9.918134 6.240521 46 1 0 -0.401529 6.452382 3.719467 47 1 0 -2.168100 6.508997 3.625462 48 1 0 -1.191318 7.382893 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380017 3.414397 5.618626 3.009328 0.000000 6 N 6.192351 4.683673 5.747293 3.118034 1.348478 7 N 7.487638 4.518328 5.757471 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519862 9 N 9.329232 12.572975 13.232546 9.015957 10.429886 10 C 7.357278 5.147800 5.797553 4.234681 2.076074 11 C 6.301041 3.302321 5.621486 4.130546 1.343359 12 C 3.965787 2.907140 5.890828 2.415277 1.441415 13 C 3.993299 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753642 3.991417 5.466272 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237489 9.477732 4.997953 5.947323 18 C 2.538716 6.272165 8.767033 4.106250 5.462212 19 C 8.172784 11.462225 12.324361 7.987082 9.424559 20 C 3.975968 7.545814 9.497682 4.781326 6.237375 21 C 4.689598 8.625910 10.863465 6.114802 7.253306 22 C 6.060854 9.842610 11.677598 6.992807 8.189345 23 C 6.749917 10.109855 11.270394 6.778949 8.243020 24 C 6.283563 9.211685 9.961836 5.607201 7.366572 25 C 4.971301 7.901901 9.003829 4.474273 6.315874 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378070 31 C 5.525192 1.356578 4.054270 3.667802 3.344510 32 H 8.274144 6.195304 6.191484 4.912751 3.114164 33 H 6.218853 2.663354 5.854342 4.667053 2.126339 34 H 4.151506 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347930 4.015141 36 H 2.443600 7.126576 10.551158 6.055242 6.847559 37 H 4.412084 8.637367 11.384239 6.627994 7.490596 38 H 6.755334 10.698776 12.728229 8.018052 9.043285 39 H 7.106302 9.653175 9.809854 5.776402 7.690975 40 H 4.913044 7.292611 7.985894 3.601561 5.789179 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031816 44 H 3.697497 2.321898 6.404438 3.345359 2.051927 45 H 3.620784 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412769 2.561887 5.209360 47 H 3.540346 4.577471 6.403787 3.900652 5.932791 48 H 4.648121 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796263 12.006418 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849825 0.000000 11 C 2.201876 1.317602 5.759330 11.722319 2.081982 12 C 2.438211 3.586493 3.289154 9.915023 3.465775 13 C 3.204467 4.416958 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695412 6.888135 3.133930 10.287085 6.729204 16 C 4.965313 6.461594 1.301107 8.866070 6.183431 17 C 6.448908 8.093889 2.300771 7.744608 7.703639 18 C 5.726565 7.611444 1.376269 6.844333 7.031905 19 C 8.870104 11.088804 6.465764 1.159165 9.978326 20 C 6.204462 8.280981 2.455568 5.378261 7.499945 21 C 7.201164 9.237245 3.728508 4.819447 8.454423 22 C 7.945699 10.063160 4.866930 3.500989 9.153907 23 C 7.816404 10.028659 5.071023 2.586543 8.995760 24 C 6.908105 9.155847 4.228953 3.502546 8.103948 25 C 6.045019 8.246347 2.849687 4.821681 7.312664 26 C 3.639745 4.166815 4.413382 11.320059 4.272195 27 C 4.019917 4.535687 5.173060 11.537774 4.481425 28 C 4.987100 4.958795 6.515457 12.863241 5.143178 29 C 5.577316 5.074913 7.181752 13.920876 5.598563 30 C 5.306232 4.737844 6.659900 13.749197 5.426186 31 C 4.388558 4.271637 5.337405 12.510640 4.784017 32 H 2.094071 2.144407 6.871434 10.871471 1.077299 33 H 3.224688 2.146233 6.090823 12.475544 3.139757 34 H 3.477469 5.394075 1.976846 8.150306 4.720841 35 H 5.068261 5.872970 3.315120 10.915808 6.011622 36 H 7.335371 8.951993 3.340207 7.704441 8.568954 37 H 7.587723 9.486861 4.073724 5.620265 8.821180 38 H 8.809247 10.877776 5.824968 3.481228 9.984873 39 H 7.095713 9.354190 4.862769 3.484676 8.225593 40 H 5.515329 7.699817 2.492519 5.633741 6.776339 41 H 3.965575 4.901115 4.926608 10.764104 4.542944 42 H 6.489433 5.761338 8.250320 14.929339 6.365871 43 H 6.061414 5.212364 7.413744 14.637424 6.087074 44 H 3.281489 3.902382 3.765419 10.639961 4.106206 45 H 2.609656 4.194217 2.692455 8.935605 3.808060 46 H 5.622645 7.067052 2.926146 9.532366 6.707714 47 H 6.655162 7.842921 3.442550 10.482100 7.720816 48 H 5.889251 6.796278 4.133892 11.228944 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056506 4.643592 4.773662 3.904013 4.684171 18 C 6.702765 4.262982 4.240911 3.657029 4.327069 19 C 10.731210 8.840055 8.887353 8.883169 9.191974 20 C 7.543063 5.242806 5.253157 4.913392 5.438837 21 C 8.522852 6.303615 6.508268 6.130714 6.727515 22 C 9.478054 7.376858 7.568553 7.321245 7.830961 23 C 9.563540 7.551223 7.590090 7.509482 7.869116 24 C 8.703810 6.694713 6.549653 6.559681 6.806541 25 C 7.658346 5.494618 5.295492 5.201497 5.506302 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006169 3.633794 2.525196 3.555856 3.570380 28 C 4.588010 4.769669 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825530 3.692171 4.707533 5.891267 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922958 5.584508 5.823652 4.937167 5.689680 37 H 8.692446 6.476415 6.810661 6.305109 7.012925 38 H 10.300707 8.246716 8.533925 8.253622 8.808247 39 H 9.012229 7.143672 6.881391 7.027708 7.141109 40 H 7.121683 4.993662 4.564464 4.567912 4.731890 41 H 4.508349 3.890295 2.720842 3.782160 3.658523 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546581 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910450 8.509878 12.909590 9.522334 30 C 5.827312 8.131681 7.910423 12.690186 9.049161 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052055 8.484775 7.715501 10.082922 8.017579 33 H 5.477829 7.192278 7.023136 11.447380 8.015575 34 H 2.482994 4.227701 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046475 4.663579 4.600958 9.540940 5.745945 45 H 2.627855 3.925929 3.451820 7.858082 4.312724 46 H 2.745332 4.785569 4.143136 8.473796 5.016504 47 H 2.699556 4.527746 4.395856 9.378606 5.559731 48 H 3.427598 5.714352 5.376027 10.151408 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015673 9.055811 9.006737 7.895919 6.684609 27 C 8.710160 9.624337 9.379915 8.153302 7.059978 28 C 10.087070 11.005991 10.743995 9.499084 8.426175 29 C 10.820700 11.836546 11.702804 10.517659 9.367348 30 C 10.277194 11.386840 11.413549 10.326482 9.094315 31 C 8.920618 10.049480 10.131259 9.093671 7.833728 32 H 8.930971 9.494540 9.221116 8.336557 7.697436 33 H 8.978466 10.029730 10.220521 9.389400 8.261652 34 H 5.155894 6.033402 5.851863 4.713774 3.531418 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286226 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292161 9.094465 8.717538 7.434476 6.438743 42 H 11.895454 12.902693 12.743286 11.538724 10.407949 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703892 7.875576 8.210807 7.454195 6.206362 45 H 5.301619 6.350086 6.570061 5.804453 4.638542 46 H 6.367072 7.341714 7.213399 6.059442 4.839732 47 H 6.751953 7.895612 8.041558 7.077713 5.777263 48 H 7.782841 8.869979 8.853392 7.735738 6.466115 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156693 5.741482 6.295204 6.289744 33 H 3.372162 4.275034 4.701525 4.417226 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235227 8.259371 9.530759 9.937010 9.109772 37 H 8.321531 9.153167 10.512192 11.130704 10.464715 38 H 10.034542 10.649929 12.032407 12.830711 12.332764 39 H 8.115937 8.191266 9.489112 10.602109 10.550881 40 H 5.859795 6.114927 7.462978 8.459458 8.282724 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744138 0.000000 33 H 2.917095 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330540 8.029703 5.263590 5.198598 37 H 9.090250 9.370215 9.046078 5.700989 6.825396 38 H 10.980989 10.308068 10.831917 7.061988 8.935436 39 H 9.390436 8.351533 9.764928 4.975091 8.040533 40 H 7.078891 7.175807 7.736611 2.709700 5.586506 41 H 3.358034 5.072414 4.971998 3.152421 4.414308 42 H 3.376654 6.981773 5.190668 6.903739 5.944637 43 H 2.129093 6.970830 3.771630 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453364 45 H 4.131516 4.674175 3.711528 2.388714 3.253965 46 H 4.352684 7.436746 6.379490 2.562865 3.053879 47 H 4.501120 8.583172 6.690102 3.850250 2.510662 48 H 3.199863 7.605609 5.764096 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269037 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846372 10.143840 7.368286 5.441934 42 H 10.992160 12.208858 13.901595 11.584585 9.481011 43 H 9.604300 11.088610 13.058008 11.499179 9.193488 44 H 5.524522 6.708733 8.680315 7.995879 5.790309 45 H 4.823559 5.486664 7.197590 6.331363 4.286153 46 H 5.803041 6.808354 8.363362 6.282995 3.964142 47 H 5.430693 6.943140 8.821891 7.489588 5.120632 48 H 6.718798 8.075275 9.859768 7.988822 5.621845 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187961 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458733818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060328110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000112 0.000003428 0.000000994 2 9 0.000002073 0.000003011 0.000001357 3 9 -0.000001116 -0.000000832 -0.000000511 4 8 -0.000000568 -0.000000705 -0.000000352 5 7 0.000003026 -0.000000713 0.000000451 6 7 0.000002948 -0.000002354 -0.000000012 7 7 0.000004762 -0.000001858 0.000000602 8 7 -0.000001049 0.000000663 0.000000029 9 7 -0.000002978 -0.000005485 -0.000002296 10 6 0.000003971 -0.000002843 0.000000021 11 6 0.000004192 -0.000000389 0.000000814 12 6 0.000002001 0.000000369 0.000000573 13 6 0.000000286 0.000000594 0.000000226 14 6 -0.000000612 0.000002139 0.000000477 15 6 -0.000002347 0.000002377 0.000000167 16 6 -0.000000556 0.000001910 0.000000450 17 6 -0.000000424 0.000002189 0.000000557 18 6 -0.000000885 0.000000788 -0.000000043 19 6 -0.000002614 -0.000004450 -0.000001888 20 6 -0.000001372 -0.000000556 -0.000000460 21 6 -0.000001029 -0.000000592 -0.000000471 22 6 -0.000001467 -0.000001854 -0.000000869 23 6 -0.000002186 -0.000003127 -0.000001430 24 6 -0.000002542 -0.000003082 -0.000001518 25 6 -0.000002186 -0.000001784 -0.000001026 26 6 0.000000376 0.000000884 0.000000341 27 6 -0.000000417 -0.000000110 -0.000000135 28 6 -0.000000340 0.000000120 -0.000000009 29 6 0.000000509 0.000001330 0.000000501 30 6 0.000001335 0.000002295 0.000000982 31 6 0.000001226 0.000002072 0.000000894 32 1 0.000004191 -0.000004166 -0.000000267 33 1 0.000004436 0.000000723 0.000001240 34 1 -0.000000815 -0.000000756 -0.000000388 35 1 0.000000055 0.000003166 0.000000943 36 1 -0.000000299 0.000002621 0.000000700 37 1 -0.000000391 0.000000336 0.000000016 38 1 -0.000001155 -0.000001901 -0.000000805 39 1 -0.000003144 -0.000004055 -0.000001917 40 1 -0.000002407 -0.000001784 -0.000001066 41 1 -0.000001106 -0.000001046 -0.000000564 42 1 0.000000559 0.000001462 0.000000556 43 1 0.000002037 0.000003233 0.000001421 44 1 0.000002558 0.000001522 0.000001030 45 1 0.000001886 -0.000000053 0.000000440 46 1 -0.000002989 0.000001309 -0.000000294 47 1 -0.000002963 0.000003383 0.000000321 48 1 -0.000002356 0.000002571 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 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= -2.55D-11 DEPred=-3.44D-11 R= 7.41D-01 Trust test= 7.41D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.03674008D-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: 0.77046 0.22954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.528970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099827 6.702083 2 9 0 -1.709363 11.024752 3.033189 3 9 0 2.316037 9.186772 -0.080008 4 8 0 1.179732 8.318062 4.482414 5 7 0 1.080731 11.283609 4.984205 6 7 0 2.361067 11.070219 5.349716 7 7 0 2.169869 13.016205 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571158 4.011338 12.033618 10 6 0 2.970088 12.136222 4.868177 11 6 0 0.988198 12.440465 4.307643 12 6 0 0.046276 10.312479 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315258 4.392887 15 6 0 -1.255336 7.085048 3.484846 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169797 7.374134 8.069782 18 6 0 -0.875851 7.028292 7.794870 19 6 0 2.817531 4.523255 11.316926 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202996 6.285338 10.081248 22 6 0 0.691509 5.673562 10.937463 23 6 0 1.888502 5.153242 10.435205 24 6 0 2.174771 5.253242 9.071254 25 6 0 1.270561 5.864724 8.223000 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219080 9.180637 1.990395 28 6 0 1.312075 9.638367 0.689188 29 6 0 0.412576 10.539327 0.150878 30 6 0 -0.617434 11.000304 0.958853 31 6 0 -0.707419 10.540683 2.257244 32 1 0 4.028823 12.286889 4.998381 33 1 0 0.053862 12.812396 3.921347 34 1 0 1.008403 7.866703 5.325717 35 1 0 -2.084546 8.968645 4.122045 36 1 0 -2.727070 7.230014 8.978972 37 1 0 -1.115773 6.699120 10.485752 38 1 0 0.474518 5.601348 11.993165 39 1 0 3.099688 4.850730 8.684573 40 1 0 1.485487 5.937184 7.167395 41 1 0 1.940651 8.479199 2.377239 42 1 0 0.521422 10.872245 -0.870345 43 1 0 -1.345848 11.710581 0.596887 44 1 0 -0.908380 10.830182 5.203852 45 1 0 0.195549 9.918129 6.240521 46 1 0 -0.401535 6.452382 3.719462 47 1 0 -2.168105 6.509001 3.625461 48 1 0 -1.191325 7.382896 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841161 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650797 4.215839 4.781374 0.000000 5 N 5.380024 3.414395 5.618625 3.009329 0.000000 6 N 6.192360 4.683670 5.747286 3.118034 1.348478 7 N 7.487644 4.518325 5.757472 4.808687 2.185639 8 N 2.551289 5.224847 7.397067 2.801742 4.519860 9 N 9.329232 12.572972 13.232550 9.015957 10.429879 10 C 7.357286 5.147796 5.797548 4.234682 2.076074 11 C 6.301046 3.302319 5.621490 4.130549 1.343359 12 C 3.965793 2.907139 5.890827 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823410 15 C 3.753638 3.991417 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997955 5.947328 18 C 2.538716 6.272164 8.767034 4.106251 5.462213 19 C 8.172784 11.462221 12.324365 7.987083 9.424553 20 C 3.975968 7.545812 9.497684 4.781327 6.237373 21 C 4.689597 8.625910 10.863469 6.114805 7.253311 22 C 6.060854 9.842610 11.677602 6.992810 8.189347 23 C 6.749918 10.109852 11.270397 6.778950 8.243015 24 C 6.283564 9.211680 9.961837 5.607198 7.366560 25 C 4.971301 7.901896 9.003830 4.474270 6.315864 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827430 2.344307 3.601858 4.779091 4.378068 31 C 5.525194 1.356578 4.054270 3.667802 3.344508 32 H 8.274153 6.195300 6.191477 4.912752 3.114164 33 H 6.218856 2.663354 5.854351 4.667057 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126578 10.551159 6.055244 6.847565 37 H 4.412083 8.637369 11.384244 6.628000 7.490607 38 H 6.755333 10.698776 12.728234 8.018057 9.043291 39 H 7.106303 9.653169 9.809854 5.776397 7.690958 40 H 4.913045 7.292604 7.985893 3.601553 5.789162 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895574 43 H 7.261583 2.556965 4.498578 5.743262 5.031813 44 H 3.697502 2.321898 6.404438 3.345359 2.051926 45 H 3.620793 3.891052 6.706745 2.572892 2.055824 46 H 4.226021 4.804993 5.412768 2.561887 5.209361 47 H 3.540339 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796258 12.006410 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849820 0.000000 11 C 2.201876 1.317602 5.759327 11.722311 2.081982 12 C 2.438211 3.586494 3.289151 9.915016 3.465775 13 C 3.204466 4.416959 2.956867 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133933 10.287091 6.729203 16 C 4.965314 6.461595 1.301107 8.866071 6.183433 17 C 6.448917 8.093894 2.300771 7.744608 7.703647 18 C 5.726569 7.611445 1.376269 6.844333 7.031908 19 C 8.870100 11.088797 6.465764 1.159165 9.978321 20 C 6.204463 8.280980 2.455568 5.378261 7.499946 21 C 7.201173 9.237250 3.728508 4.819447 8.454432 22 C 7.945706 10.063163 4.866930 3.500989 9.153913 23 C 7.816401 10.028654 5.071024 2.586543 8.995757 24 C 6.908094 9.155836 4.228953 3.502546 8.103937 25 C 6.045009 8.246336 2.849687 4.821681 7.312654 26 C 3.639740 4.166816 4.413382 11.320059 4.272192 27 C 4.019912 4.535688 5.173060 11.537775 4.481421 28 C 4.987094 4.958796 6.515458 12.863243 5.143173 29 C 5.577309 5.074912 7.181752 13.920876 5.598557 30 C 5.306226 4.737841 6.659900 13.749196 5.426180 31 C 4.388554 4.271635 5.337404 12.510639 4.784013 32 H 2.094071 2.144406 6.871433 10.871466 1.077299 33 H 3.224688 2.146233 6.090820 12.475534 3.139757 34 H 3.477469 5.394077 1.976846 8.150306 4.720841 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335381 8.951999 3.340207 7.704441 8.568963 37 H 7.587739 9.486873 4.073724 5.620265 8.821196 38 H 8.809258 10.877783 5.824969 3.481228 9.984884 39 H 7.095694 9.354172 4.862768 3.484676 8.225574 40 H 5.515310 7.699800 2.492518 5.633741 6.776320 41 H 3.965571 4.901118 4.926609 10.764107 4.542943 42 H 6.489426 5.761336 8.250321 14.929341 6.365865 43 H 6.061408 5.212360 7.413743 14.637422 6.087067 44 H 3.281490 3.902381 3.765415 10.639953 4.106206 45 H 2.609657 4.194217 2.692451 8.935597 3.808061 46 H 5.622643 7.067053 2.926150 9.532375 6.707714 47 H 6.655161 7.842921 3.442554 10.482107 7.720816 48 H 5.889249 6.796279 4.133895 11.228951 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056509 4.643596 4.773664 3.904012 4.684170 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731202 8.840049 8.887351 8.883170 9.191980 20 C 7.543060 5.242803 5.253156 4.913392 5.438840 21 C 8.522854 6.303617 6.508270 6.130715 6.727516 22 C 9.478054 7.376858 7.568555 7.321246 7.830964 23 C 9.563534 7.551218 7.590089 7.509483 7.869122 24 C 8.703799 6.694703 6.549649 6.559682 6.806548 25 C 7.658336 5.494608 5.295488 5.201497 5.506309 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633793 2.525196 3.555856 3.570380 28 C 4.588013 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692174 4.707534 5.891269 34 H 4.685742 2.629672 1.919821 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922962 5.584513 5.823654 4.937167 5.689678 37 H 8.692455 6.476422 6.810666 6.305110 7.012924 38 H 10.300710 8.246718 8.533928 8.253623 8.808249 39 H 9.012213 7.143658 6.881385 7.027709 7.141118 40 H 7.121667 4.993648 4.564457 4.567913 4.731899 41 H 4.508354 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370386 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052057 8.484784 7.715506 10.082919 8.017582 33 H 5.477829 7.192278 7.023134 11.447371 8.015570 34 H 2.482995 4.227703 3.217152 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471761 8.679160 8.599749 13.561364 9.809289 44 H 3.046475 4.663581 4.600956 9.540932 5.745941 45 H 2.627857 3.925935 3.451820 7.858074 4.312721 46 H 2.745332 4.785568 4.143139 8.473804 5.016508 47 H 2.699556 4.527742 4.395857 9.378613 5.559734 48 H 3.427598 5.714350 5.376028 10.151415 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055813 9.006736 7.895916 6.684606 27 C 8.710164 9.624340 9.379917 8.153302 7.059977 28 C 10.087073 11.005995 10.743996 9.499084 8.426175 29 C 10.820702 11.836548 11.702805 10.517658 9.367347 30 C 10.277196 11.386841 11.413548 10.326479 9.094313 31 C 8.920619 10.049481 10.131257 9.093667 7.833724 32 H 8.930983 9.494549 9.221114 8.336545 7.697427 33 H 8.978466 10.029727 10.220513 9.389388 8.261641 34 H 5.155897 6.033405 5.851864 4.713771 3.531415 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292165 9.094470 8.717541 7.434476 6.438743 42 H 11.895456 12.902696 12.743287 11.538723 10.407948 43 H 10.986013 12.145943 12.257741 11.220823 9.958776 44 H 6.703892 7.875574 8.210800 7.454184 6.206351 45 H 5.301622 6.350086 6.570054 5.804441 4.638530 46 H 6.367074 7.341719 7.213406 6.059452 4.839741 47 H 6.751953 7.895614 8.041564 7.077723 5.777272 48 H 7.782842 8.869982 8.853397 7.735745 6.466122 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156863 5.156688 5.741474 6.295196 6.289737 33 H 3.372167 4.275042 4.701533 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235228 8.259373 9.530760 9.937011 9.109773 37 H 8.321536 9.153172 10.512197 11.130708 10.464718 38 H 10.034545 10.649933 12.032411 12.830714 12.332766 39 H 8.115932 8.191263 9.489110 10.602106 10.550877 40 H 5.859790 6.114923 7.462975 8.459454 8.282720 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744132 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363593 5.229081 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760229 9.330551 8.029704 5.263593 5.198598 37 H 9.090254 9.370234 9.046083 5.700994 6.825397 38 H 10.980991 10.308082 10.831917 7.061992 8.935436 39 H 9.390431 8.351513 9.764912 4.975086 8.040533 40 H 7.078886 7.175788 7.736596 2.709692 5.586506 41 H 3.358034 5.072410 4.972006 3.152421 4.414308 42 H 3.376654 6.981763 5.190675 6.903739 5.944637 43 H 2.129093 6.970822 3.771633 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352684 7.436745 6.379493 2.562867 3.053879 47 H 4.501121 8.583171 6.690104 3.850251 2.510663 48 H 3.199863 7.605606 5.764099 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846377 10.143845 7.368284 5.441930 42 H 10.992161 12.208862 13.901598 11.584583 9.481008 43 H 9.604301 11.088613 13.058009 11.499174 9.193484 44 H 5.524525 6.708737 8.680315 7.995866 5.790296 45 H 4.823565 5.486673 7.197592 6.331346 4.286136 46 H 5.803040 6.808355 8.363365 6.283007 3.964155 47 H 5.430689 6.943137 8.821891 7.489601 5.120646 48 H 6.718796 8.075275 9.859771 7.988831 5.621854 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903831 48 H 3.318896 5.105521 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458795213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060389510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2778 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000169 0.000003474 0.000001018 2 9 0.000002072 0.000003000 0.000001354 3 9 -0.000001145 -0.000000815 -0.000000483 4 8 -0.000000531 -0.000000707 -0.000000347 5 7 0.000002954 -0.000000726 0.000000479 6 7 0.000003040 -0.000002356 0.000000058 7 7 0.000004730 -0.000001952 0.000000630 8 7 -0.000001073 0.000000617 0.000000066 9 7 -0.000002948 -0.000005524 -0.000002276 10 6 0.000003909 -0.000002772 -0.000000013 11 6 0.000004287 -0.000000321 0.000000705 12 6 0.000002012 0.000000375 0.000000582 13 6 0.000000252 0.000000536 0.000000261 14 6 -0.000000609 0.000002144 0.000000434 15 6 -0.000002347 0.000002375 0.000000166 16 6 -0.000000495 0.000001887 0.000000502 17 6 -0.000000435 0.000002208 0.000000587 18 6 -0.000000824 0.000000815 -0.000000172 19 6 -0.000002780 -0.000004324 -0.000002032 20 6 -0.000001385 -0.000000563 -0.000000417 21 6 -0.000001025 -0.000000563 -0.000000469 22 6 -0.000001394 -0.000001867 -0.000000892 23 6 -0.000002092 -0.000003188 -0.000001380 24 6 -0.000002574 -0.000003110 -0.000001439 25 6 -0.000002167 -0.000001817 -0.000001024 26 6 0.000000425 0.000000857 0.000000337 27 6 -0.000000378 -0.000000123 -0.000000155 28 6 -0.000000292 0.000000095 -0.000000034 29 6 0.000000505 0.000001326 0.000000511 30 6 0.000001320 0.000002305 0.000000967 31 6 0.000001144 0.000002137 0.000000885 32 1 0.000004180 -0.000004178 -0.000000248 33 1 0.000004429 0.000000720 0.000001227 34 1 -0.000000833 -0.000000754 -0.000000391 35 1 0.000000047 0.000003173 0.000000936 36 1 -0.000000303 0.000002618 0.000000705 37 1 -0.000000371 0.000000358 0.000000018 38 1 -0.000001154 -0.000001877 -0.000000803 39 1 -0.000003173 -0.000004070 -0.000001924 40 1 -0.000002420 -0.000001802 -0.000001065 41 1 -0.000001113 -0.000001032 -0.000000554 42 1 0.000000561 0.000001461 0.000000546 43 1 0.000002035 0.000003223 0.000001423 44 1 0.000002536 0.000001528 0.000001028 45 1 0.000001886 -0.000000066 0.000000453 46 1 -0.000002983 0.000001310 -0.000000291 47 1 -0.000002960 0.000003393 0.000000325 48 1 -0.000002349 0.000002571 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 Search for a local minimum. Step number 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= -8.64D-12 DEPred=-2.53D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.48908454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-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 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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=-2.611544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901341 8.099884 6.702105 2 9 0 -1.709384 11.024727 3.033160 3 9 0 2.316071 9.186779 -0.079984 4 8 0 1.179741 8.318097 4.482437 5 7 0 1.080697 11.283638 4.984209 6 7 0 2.361024 11.070275 5.349768 7 7 0 2.169837 13.016228 4.216795 8 7 0 -0.477955 7.325370 6.511304 9 7 0 3.571141 4.011254 12.033579 10 6 0 2.970046 12.136274 4.868221 11 6 0 0.988172 12.440474 4.307611 12 6 0 0.046247 10.312501 5.238147 13 6 0 0.063991 9.133634 4.235435 14 6 0 -1.255434 8.315254 4.392888 15 6 0 -1.255300 7.085035 3.484860 16 6 0 -1.424476 7.891944 5.821397 17 6 0 -2.169773 7.374187 8.069802 18 6 0 -0.875840 7.028309 7.794876 19 6 0 2.817518 4.523191 11.316895 20 6 0 0.070065 6.386974 8.713325 21 6 0 -0.202951 6.285399 10.081258 22 6 0 0.691548 5.673602 10.937464 23 6 0 1.888496 5.153199 10.435184 24 6 0 2.174727 5.253139 9.071221 25 6 0 1.270523 5.864642 8.222975 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219097 9.180648 1.990410 28 6 0 1.312096 9.638366 0.689199 29 6 0 0.412588 10.539307 0.150872 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707427 10.540666 2.257228 32 1 0 4.028775 12.286958 4.998457 33 1 0 0.053844 12.812384 3.921275 34 1 0 1.008406 7.866729 5.325734 35 1 0 -2.084544 8.968625 4.122032 36 1 0 -2.727038 7.230085 8.979001 37 1 0 -1.115691 6.699247 10.485777 38 1 0 0.474587 5.601436 11.993176 39 1 0 3.099610 4.850563 8.684524 40 1 0 1.485418 5.937055 7.167361 41 1 0 1.940676 8.479226 2.377268 42 1 0 0.521437 10.872216 -0.870353 43 1 0 -1.345860 11.710537 0.596854 44 1 0 -0.908414 10.830193 5.203830 45 1 0 0.195510 9.918160 6.240521 46 1 0 -0.401493 6.452383 3.719493 47 1 0 -2.168063 6.508977 3.625470 48 1 0 -1.191279 7.382872 2.439845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841139 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650782 4.215839 4.781374 0.000000 5 N 5.379970 3.414408 5.618631 3.009322 0.000000 6 N 6.192296 4.683692 5.747328 3.118040 1.348479 7 N 7.487593 4.518343 5.757462 4.808668 2.185640 8 N 2.551289 5.224858 7.397060 2.801743 4.519878 9 N 9.329231 12.572999 13.232523 9.015955 10.429933 10 C 7.357226 5.147821 5.797580 4.234678 2.076074 11 C 6.301002 3.302328 5.621462 4.130527 1.343360 12 C 3.965744 2.907142 5.890829 2.415275 1.441415 13 C 3.993282 2.857719 4.868011 1.403926 2.493365 14 C 2.843919 3.065318 5.789801 2.436823 3.823411 15 C 3.753670 3.991416 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959116 4.298879 17 C 1.712432 6.237481 9.477727 4.997940 5.947289 18 C 2.538716 6.272169 8.767024 4.106242 5.462207 19 C 8.172783 11.462247 12.324340 7.987080 9.424601 20 C 3.975968 7.545824 9.497670 4.781320 6.237387 21 C 4.689599 8.625907 10.863440 6.114777 7.253279 22 C 6.060855 9.842614 11.677570 6.992786 8.189334 23 C 6.749916 10.109874 11.270375 6.778946 8.243054 24 C 6.283561 9.211717 9.961830 5.607218 7.366647 25 C 4.971298 7.901931 9.003827 4.474294 6.315945 26 C 5.201625 2.364701 3.614795 2.347823 2.873786 27 C 6.351861 3.614410 2.343058 2.637374 3.661223 28 C 7.501668 4.067615 1.342959 4.018618 4.605169 29 C 7.736379 3.611922 2.346460 4.927956 4.935741 30 C 6.827419 2.344307 3.601858 4.779091 4.378081 31 C 5.525180 1.356578 4.054270 3.667802 3.344521 32 H 8.274087 6.195328 6.191528 4.912752 3.114164 33 H 6.218825 2.663351 5.854294 4.667029 2.126340 34 H 4.151492 4.755548 5.716144 0.971719 3.434695 35 H 2.842296 2.356681 6.088510 3.347931 4.015144 36 H 2.443601 7.126567 10.551152 6.055227 6.847517 37 H 4.412087 8.637347 11.384205 6.627954 7.490528 38 H 6.755336 10.698772 12.728195 8.018023 9.043252 39 H 7.106299 9.653219 9.809857 5.776436 7.691085 40 H 4.913038 7.292653 7.985907 3.601613 5.789291 41 H 6.503326 4.498079 2.584500 2.244264 3.924338 42 H 8.760329 4.498581 2.585748 5.967349 5.895586 43 H 7.261572 2.556965 4.498578 5.743263 5.031829 44 H 3.697456 2.321897 6.404436 3.345359 2.051927 45 H 3.620728 3.891052 6.706749 2.572892 2.055823 46 H 4.226048 4.804994 5.412772 2.561889 5.209359 47 H 3.540391 4.577469 6.403786 3.900654 5.932790 48 H 4.648148 3.726065 4.680291 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840793 6.682921 0.000000 9 N 9.796300 12.006470 7.607501 0.000000 10 C 1.318768 1.356101 6.142738 10.849867 0.000000 11 C 2.201876 1.317602 5.759346 11.722374 2.081982 12 C 2.438211 3.586493 3.289174 9.915065 3.465775 13 C 3.204477 4.416953 2.956874 9.967444 4.226278 14 C 4.645915 5.819162 2.464149 10.010016 5.716714 15 C 5.695421 6.888131 3.133910 10.287044 6.729209 16 C 4.965303 6.461588 1.301107 8.866068 6.183422 17 C 6.448858 8.093856 2.300771 7.744607 7.703592 18 C 5.726546 7.611438 1.376269 6.844331 7.031889 19 C 8.870136 11.088850 6.465761 1.159165 9.978362 20 C 6.204459 8.280992 2.455567 5.378259 7.499944 21 C 7.201112 9.237214 3.728504 4.819447 8.454372 22 C 7.945664 10.063145 4.866926 3.500990 9.153873 23 C 7.816427 10.028696 5.071021 2.586543 8.995786 24 C 6.908183 9.155929 4.228952 3.502545 8.104029 25 C 6.045091 8.246419 2.849688 4.821680 7.312737 26 C 3.639769 4.166813 4.413385 11.320063 4.272212 27 C 4.019946 4.535678 5.173057 11.537764 4.481444 28 C 4.987135 4.958791 6.515454 12.863229 5.143206 29 C 5.577351 5.074918 7.181751 13.920871 5.598596 30 C 5.306263 4.737855 6.659903 13.749204 5.426218 31 C 4.388585 4.271646 5.337410 12.510652 4.784042 32 H 2.094071 2.144407 6.871439 10.871507 1.077299 33 H 3.224689 2.146232 6.090843 12.475606 3.139757 34 H 3.477479 5.394072 1.976844 8.150306 4.720844 35 H 5.068268 5.872975 3.315122 10.915809 6.011629 36 H 7.335309 8.951952 3.340207 7.704439 8.568895 37 H 7.587623 9.486785 4.073718 5.620266 8.821080 38 H 8.809184 10.877735 5.824964 3.481229 9.984809 39 H 7.095838 9.354313 4.862769 3.484674 8.225724 40 H 5.515458 7.699932 2.492521 5.633741 6.776465 41 H 3.965600 4.901098 4.926602 10.764085 4.542956 42 H 6.489469 5.761344 8.250319 14.929333 6.365906 43 H 6.061444 5.212382 7.413748 14.637436 6.087107 44 H 3.281487 3.902386 3.765444 10.640011 4.106207 45 H 2.609648 4.194218 2.692478 8.935656 3.808056 46 H 5.622652 7.067044 2.926117 9.532311 6.707717 47 H 6.655168 7.842918 3.442528 10.482050 7.720820 48 H 5.889265 6.796275 4.133874 11.228900 6.768195 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434313 1.547732 0.000000 14 C 4.696645 2.529394 1.560583 0.000000 15 C 5.864368 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891765 2.504517 1.499468 2.477727 17 C 7.056483 4.643566 4.773650 3.904013 4.684183 18 C 6.702767 4.262984 4.240908 3.657027 4.327060 19 C 10.731260 8.840093 8.887361 8.883162 9.191935 20 C 7.543082 5.242823 5.253158 4.913388 5.438816 21 C 8.522835 6.303601 6.508253 6.130709 6.727505 22 C 9.478053 7.376857 7.568543 7.321239 7.830943 23 C 9.563582 7.551257 7.590097 7.509476 7.869082 24 C 8.703888 6.694777 6.549677 6.559676 6.806493 25 C 7.658418 5.494680 5.295518 5.201493 5.506258 26 C 3.282488 2.527400 1.516877 2.515965 3.004962 27 C 4.006146 3.633794 2.525196 3.555856 3.570380 28 C 4.587989 4.769671 3.793193 4.696824 4.574576 29 C 4.606974 5.105488 4.333715 5.071825 5.082255 30 C 3.983272 4.384749 3.832076 4.405577 4.702849 31 C 3.269311 3.083174 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123004 6.638073 7.567855 33 H 1.077284 2.825530 3.692154 4.707526 5.891251 34 H 4.685736 2.629682 1.919823 2.489247 3.020634 35 H 4.640017 2.755356 2.157845 1.089807 2.154426 36 H 7.922930 5.584477 5.823638 4.937169 5.689696 37 H 8.692391 6.476368 6.810630 6.305102 7.012929 38 H 10.300685 8.246699 8.533907 8.253615 8.808236 39 H 9.012340 7.143760 6.881429 7.027704 7.141051 40 H 7.121789 4.993757 4.564511 4.567910 4.731829 41 H 4.508323 3.890294 2.720842 3.782160 3.658523 42 H 5.430339 6.152467 5.413039 6.115311 6.038826 43 H 4.444123 5.043219 4.676257 5.093721 5.453811 44 H 2.644475 1.086535 2.182126 2.665139 4.135384 45 H 3.275137 1.087446 2.157116 2.843993 4.210121 46 H 6.175296 4.172205 2.769834 2.157074 1.088250 47 H 6.753502 4.687291 3.498992 2.164361 1.088462 48 H 5.815315 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586339 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016588 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791718 24 C 5.520771 4.937242 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192230 5.725316 10.266965 6.739078 27 C 4.829669 7.190741 6.535530 10.546572 7.370378 28 C 6.072749 8.468957 7.879729 11.890301 8.746473 29 C 6.522131 8.910445 8.509874 12.909586 9.522331 30 C 5.827312 8.131675 7.910421 12.690193 9.049162 31 C 4.498132 6.778722 6.559769 11.432971 7.716141 32 H 7.052044 8.484720 7.715478 10.082951 8.017571 33 H 5.477830 7.192269 7.023149 11.447437 8.015603 34 H 2.482989 4.227686 3.217141 7.095502 3.813912 35 H 2.117256 4.258449 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206761 6.598116 2.933463 37 H 4.824346 2.720950 2.721536 4.571227 2.155254 38 H 6.851549 5.052539 4.635228 2.666326 3.396783 39 H 6.157503 5.874773 4.619335 2.667607 3.396988 40 H 3.755089 4.029909 2.675845 4.581718 2.143747 41 H 4.850894 7.107872 6.276018 9.815091 6.929813 42 H 7.579454 9.970216 9.581973 13.932378 10.590940 43 H 6.471760 8.679154 8.599750 13.561377 9.809294 44 H 3.046477 4.663561 4.600968 9.540986 5.745970 45 H 2.627845 3.925892 3.451818 7.858129 4.312744 46 H 2.745329 4.785575 4.143120 8.473744 5.016473 47 H 2.699558 4.527768 4.395850 9.378560 5.559709 48 H 3.427598 5.714363 5.376019 10.151368 6.476060 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006739 7.895936 6.684627 27 C 8.710139 9.624316 9.379907 8.153308 7.059987 28 C 10.087048 11.005970 10.743984 9.499087 8.426180 29 C 10.820683 11.836531 11.702800 10.517667 9.367358 30 C 10.277183 11.386833 11.413554 10.326499 9.094332 31 C 8.920608 10.049475 10.131268 9.093693 7.833749 32 H 8.930907 9.494492 9.221134 8.336637 7.697508 33 H 8.978467 10.029745 10.220571 9.389477 8.261722 34 H 5.155871 6.033384 5.851862 4.713791 3.531440 35 H 6.800917 8.063125 8.378449 7.512702 6.140759 36 H 2.911772 4.236148 5.266600 5.286220 4.291445 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292134 9.094438 8.717522 7.434475 6.438746 42 H 11.895437 12.902677 12.743280 11.538730 10.407956 43 H 10.986004 12.145939 12.257751 11.220847 9.958799 44 H 6.703890 7.875587 8.210848 7.454261 6.206424 45 H 5.301602 6.350086 6.570102 5.804531 4.638619 46 H 6.367053 7.341685 7.213351 6.059379 4.839672 47 H 6.751951 7.895599 8.041518 7.077651 5.777204 48 H 7.782830 8.869959 8.853356 7.735690 6.466072 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156891 5.156724 5.741523 6.295250 6.289785 33 H 3.372129 4.274992 4.701479 4.417184 3.537006 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235217 8.259363 9.530752 9.937004 9.109766 37 H 8.321502 9.153133 10.512161 11.130677 10.464691 38 H 10.034522 10.649901 12.032379 12.830689 12.332749 39 H 8.115967 8.191283 9.489125 10.602127 10.550909 40 H 5.859830 6.114952 7.462998 8.459480 8.282754 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125094 5.452346 46 H 3.359918 3.613789 4.719064 5.486413 5.324585 47 H 3.996868 4.613469 5.525059 5.914064 5.448592 48 H 2.664276 3.040379 3.797223 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744169 0.000000 33 H 2.917068 4.151683 0.000000 34 H 4.416984 5.363597 5.229072 0.000000 35 H 2.800939 7.010858 4.403122 3.497058 0.000000 36 H 7.760220 9.330472 8.029692 5.263574 5.198602 37 H 9.090226 9.370098 9.046046 5.700952 6.825394 38 H 10.980976 10.307985 10.831915 7.061961 8.935437 39 H 9.390470 8.351671 9.765031 4.975124 8.040536 40 H 7.078927 7.175938 7.736706 2.709755 5.586508 41 H 3.358034 5.072437 4.971957 3.152417 4.414308 42 H 3.376654 6.981823 5.190625 6.903737 5.944637 43 H 2.129092 6.970873 3.771605 6.532973 4.526656 44 H 2.967606 5.151716 2.549503 3.531456 2.453366 45 H 4.131517 4.674168 3.711537 2.388724 3.253961 46 H 4.352686 7.436753 6.379472 2.562850 3.053879 47 H 4.501118 8.583179 6.690090 3.850239 2.510661 48 H 3.199863 7.605624 5.764075 3.660749 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269054 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181123 8.846334 10.143805 7.368297 5.441956 42 H 10.992155 12.208831 13.901572 11.584600 9.481030 43 H 9.604295 11.088589 13.057997 11.499210 9.193519 44 H 5.524499 6.708700 8.680312 7.995965 5.790396 45 H 4.823516 5.486606 7.197571 6.331468 4.286267 46 H 5.803051 6.808350 8.363340 6.282919 3.964062 47 H 5.430722 6.943163 8.821889 7.489508 5.120547 48 H 6.718814 8.075276 9.859755 7.988763 5.621788 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375710 6.438433 6.187963 4.650317 4.327078 47 H 4.724577 6.817895 6.074929 4.769785 4.903825 48 H 3.318893 5.105519 4.706293 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458701272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060295505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000015 0.000023 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2065 291. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000003224 0.000000871 2 9 0.000002055 0.000003052 0.000001340 3 9 -0.000000992 -0.000000871 -0.000000588 4 8 -0.000000826 -0.000000638 -0.000000407 5 7 0.000003554 -0.000000726 0.000000080 6 7 0.000002617 -0.000002097 0.000000154 7 7 0.000005019 -0.000001512 0.000000297 8 7 -0.000001148 0.000000755 -0.000000107 9 7 -0.000003035 -0.000005430 -0.000002307 10 6 0.000004093 -0.000003392 0.000000114 11 6 0.000003736 -0.000000313 0.000001462 12 6 0.000001894 0.000000198 0.000000526 13 6 0.000000526 0.000000754 0.000000077 14 6 -0.000000792 0.000001957 0.000000599 15 6 -0.000002240 0.000002399 0.000000187 16 6 -0.000000475 0.000002070 0.000000184 17 6 -0.000000454 0.000002222 0.000000563 18 6 -0.000001062 0.000000706 0.000000191 19 6 -0.000002450 -0.000004572 -0.000001804 20 6 -0.000001264 -0.000000566 -0.000000548 21 6 -0.000000992 -0.000000676 -0.000000384 22 6 -0.000001238 -0.000001971 -0.000000868 23 6 -0.000002467 -0.000002968 -0.000001531 24 6 -0.000002442 -0.000003153 -0.000001314 25 6 -0.000002250 -0.000001711 -0.000000975 26 6 0.000000234 0.000000919 0.000000385 27 6 -0.000000484 0.000000010 -0.000000231 28 6 -0.000000535 0.000000171 0.000000274 29 6 0.000000517 0.000001322 0.000000451 30 6 0.000001434 0.000002251 0.000000841 31 6 0.000001445 0.000001874 0.000001110 32 1 0.000004231 -0.000004089 -0.000000315 33 1 0.000004356 0.000000607 0.000001177 34 1 -0.000000730 -0.000000786 -0.000000341 35 1 0.000000096 0.000003178 0.000000982 36 1 -0.000000291 0.000002693 0.000000679 37 1 -0.000000460 0.000000349 0.000000010 38 1 -0.000001136 -0.000001903 -0.000000905 39 1 -0.000003194 -0.000004025 -0.000001896 40 1 -0.000002410 -0.000001753 -0.000001124 41 1 -0.000001071 -0.000001085 -0.000000619 42 1 0.000000521 0.000001468 0.000000602 43 1 0.000002023 0.000003259 0.000001399 44 1 0.000002619 0.000001507 0.000001008 45 1 0.000001879 0.000000064 0.000000393 46 1 -0.000003047 0.000001305 -0.000000306 47 1 -0.000003019 0.000003310 0.000000300 48 1 -0.000002415 0.000002613 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000086 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= 6.73D-11 DEPred=-2.61D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.25161898D-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: 0.35265 0.64735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 -0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 -0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 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0.00000 -0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02944 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.028451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099845 6.702090 2 9 0 -1.709371 11.024743 3.033178 3 9 0 2.316050 9.186777 -0.079999 4 8 0 1.179735 8.318074 4.482422 5 7 0 1.080719 11.283618 4.984207 6 7 0 2.361051 11.070238 5.349735 7 7 0 2.169857 13.016213 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571152 4.011309 12.033605 10 6 0 2.970073 12.136240 4.868193 11 6 0 0.988188 12.440468 4.307633 12 6 0 0.046265 10.312486 5.238150 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255324 7.085043 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169788 7.374152 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817527 4.523233 11.316915 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202979 6.285362 10.081252 22 6 0 0.691524 5.673579 10.937464 23 6 0 1.888500 5.153228 10.435198 24 6 0 2.174755 5.253203 9.071242 25 6 0 1.270546 5.864693 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180642 1.990401 28 6 0 1.312083 9.638368 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028806 12.286913 4.998408 33 1 0 0.053855 12.812392 3.921323 34 1 0 1.008404 7.866712 5.325723 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727059 7.230038 8.978982 37 1 0 -1.115741 6.699170 10.485762 38 1 0 0.474545 5.601384 11.993170 39 1 0 3.099658 4.850667 8.684555 40 1 0 1.485461 5.937134 7.167382 41 1 0 1.940661 8.479209 2.377249 42 1 0 0.521428 10.872237 -0.870347 43 1 0 -1.345852 11.710566 0.596876 44 1 0 -0.908392 10.830185 5.203844 45 1 0 0.195535 9.918139 6.240521 46 1 0 -0.401521 6.452382 3.719472 47 1 0 -2.168091 6.508992 3.625463 48 1 0 -1.191309 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841154 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380006 3.414400 5.618626 3.009327 0.000000 6 N 6.192337 4.683678 5.747300 3.118036 1.348478 7 N 7.487626 4.518332 5.757468 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572981 13.232541 9.015956 10.429897 10 C 7.357265 5.147805 5.797558 4.234681 2.076074 11 C 6.301031 3.302323 5.621480 4.130542 1.343359 12 C 3.965776 2.907140 5.890827 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237487 9.477731 4.997949 5.947313 18 C 2.538716 6.272166 8.767031 4.106247 5.462211 19 C 8.172784 11.462230 12.324356 7.987082 9.424569 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625908 10.863458 6.114795 7.253297 22 C 6.060854 9.842610 11.677590 6.992801 8.189339 23 C 6.749917 10.109859 11.270389 6.778948 8.243028 24 C 6.283563 9.211694 9.961835 5.607206 7.366592 25 C 4.971300 7.901910 9.003830 4.474280 6.315893 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614410 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827426 2.344307 3.601858 4.779091 4.378073 31 C 5.525189 1.356578 4.054270 3.667802 3.344513 32 H 8.274130 6.195310 6.191493 4.912752 3.114164 33 H 6.218845 2.663354 5.854331 4.667048 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055238 6.847548 37 H 4.412084 8.637359 11.384229 6.627982 7.490575 38 H 6.755335 10.698773 12.728220 8.018044 9.043273 39 H 7.106301 9.653188 9.809857 5.776413 7.691005 40 H 4.913043 7.292623 7.985899 3.601577 5.789211 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261579 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321898 6.404437 3.345359 2.051927 45 H 3.620770 3.891052 6.706747 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561888 5.209360 47 H 3.540357 4.577470 6.403788 3.900653 5.932791 48 H 4.648128 3.726063 4.680295 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682911 0.000000 9 N 9.796272 12.006430 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849835 0.000000 11 C 2.201876 1.317602 5.759334 11.722332 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204470 4.416957 2.956869 9.967437 4.226274 14 C 4.645911 5.819163 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448895 8.093880 2.300771 7.744608 7.703627 18 C 5.726560 7.611442 1.376269 6.844332 7.031900 19 C 8.870112 11.088815 6.465763 1.159165 9.978334 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201149 9.237234 3.728506 4.819447 8.454408 22 C 7.945688 10.063153 4.866929 3.500989 9.153896 23 C 7.816409 10.028667 5.071023 2.586543 8.995766 24 C 6.908127 9.155869 4.228953 3.502546 8.103971 25 C 6.045039 8.246367 2.849688 4.821680 7.312685 26 C 3.639750 4.166815 4.413383 11.320060 4.272199 27 C 4.019923 4.535684 5.173059 11.537771 4.481429 28 C 4.987108 4.958794 6.515457 12.863238 5.143184 29 C 5.577323 5.074914 7.181752 13.920875 5.598570 30 C 5.306239 4.737847 6.659901 13.749198 5.426193 31 C 4.388564 4.271639 5.337406 12.510643 4.784023 32 H 2.094071 2.144406 6.871435 10.871479 1.077299 33 H 3.224688 2.146233 6.090828 12.475558 3.139757 34 H 3.477472 5.394075 1.976845 8.150306 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335355 8.951982 3.340207 7.704440 8.568938 37 H 7.587694 9.486837 4.073722 5.620265 8.821150 38 H 8.809228 10.877761 5.824967 3.481229 9.984853 39 H 7.095748 9.354224 4.862769 3.484676 8.225630 40 H 5.515365 7.699850 2.492520 5.633741 6.776375 41 H 3.965580 4.901111 4.926607 10.764100 4.542946 42 H 6.489440 5.761339 8.250320 14.929338 6.365879 43 H 6.061421 5.212368 7.413745 14.637427 6.087081 44 H 3.281489 3.902383 3.765425 10.639973 4.106206 45 H 2.609654 4.194217 2.692460 8.935617 3.808060 46 H 5.622647 7.067051 2.926140 9.532354 6.707716 47 H 6.655164 7.842921 3.442546 10.482089 7.720818 48 H 5.889254 6.796278 4.133888 11.228935 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643585 4.773659 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731222 8.840064 8.887355 8.883167 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522844 6.303609 6.508263 6.130713 6.727514 22 C 9.478051 7.376856 7.568550 7.321244 7.830958 23 C 9.563550 7.551231 7.590092 7.509481 7.869109 24 C 8.703831 6.694730 6.549660 6.559680 6.806530 25 C 7.658366 5.494634 5.295500 5.201496 5.506292 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006164 3.633793 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077285 2.825529 3.692167 4.707532 5.891263 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922950 5.584500 5.823648 4.937168 5.689685 37 H 8.692427 6.476399 6.810651 6.305107 7.012927 38 H 10.300697 8.246709 8.533919 8.253620 8.808246 39 H 9.012260 7.143696 6.881402 7.027708 7.141095 40 H 7.121713 4.993689 4.564478 4.567913 4.731875 41 H 4.508343 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710125 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468962 7.879733 11.890310 8.746479 29 C 6.522132 8.910449 8.509877 12.909589 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432963 7.716138 32 H 7.052052 8.484761 7.715495 10.082929 8.017577 33 H 5.477829 7.192274 7.023138 11.447393 8.015581 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117256 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720945 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932382 10.590944 43 H 6.471761 8.679158 8.599749 13.561369 9.809291 44 H 3.046476 4.663574 4.600960 9.540951 5.745951 45 H 2.627853 3.925919 3.451818 7.858093 4.312728 46 H 2.745331 4.785571 4.143133 8.473785 5.016497 47 H 2.699557 4.527752 4.395855 9.378596 5.559727 48 H 3.427598 5.714355 5.376026 10.151399 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015668 9.055808 9.006737 7.895924 6.684614 27 C 8.710154 9.624331 9.379914 8.153305 7.059982 28 C 10.087064 11.005985 10.743992 9.499086 8.426178 29 C 10.820695 11.836542 11.702803 10.517662 9.367352 30 C 10.277190 11.386837 11.413551 10.326487 9.094321 31 C 8.920614 10.049478 10.131261 9.093677 7.833734 32 H 8.930952 9.494525 9.221120 8.336579 7.697456 33 H 8.978463 10.029730 10.220532 9.389420 8.261671 34 H 5.155887 6.033397 5.851863 4.713779 3.531425 35 H 6.800916 8.063124 8.378449 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292154 9.094458 8.717535 7.434477 6.438745 42 H 11.895449 12.902688 12.743285 11.538727 10.407952 43 H 10.986009 12.145940 12.257744 11.220832 9.958785 44 H 6.703889 7.875577 8.210817 7.454213 6.206378 45 H 5.301612 6.350084 6.570071 5.804474 4.638563 46 H 6.367069 7.341709 7.213388 6.059428 4.839718 47 H 6.751954 7.895611 8.041549 7.077699 5.777249 48 H 7.782839 8.869975 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741490 6.295214 6.289753 33 H 3.372154 4.275025 4.701514 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321522 9.153157 10.512183 11.130696 10.464707 38 H 10.034536 10.649921 12.032399 12.830704 12.332759 39 H 8.115946 8.191272 9.489117 10.602115 10.550890 40 H 5.859806 6.114936 7.462985 8.459465 8.282734 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760225 9.330523 8.029699 5.263586 5.198599 37 H 9.090242 9.370181 9.046065 5.700978 6.825395 38 H 10.980985 10.308043 10.831912 7.061980 8.935436 39 H 9.390447 8.351572 9.764956 4.975101 8.040534 40 H 7.078902 7.175844 7.736638 2.709716 5.586507 41 H 3.358034 5.072418 4.971989 3.152420 4.414308 42 H 3.376654 6.981783 5.190658 6.903739 5.944638 43 H 2.129093 6.970840 3.771624 6.532973 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352685 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143830 7.368290 5.441942 42 H 10.992159 12.208850 13.901588 11.584590 9.481018 43 H 9.604299 11.088602 13.058004 11.499189 9.193498 44 H 5.524516 6.708721 8.680312 7.995903 5.790333 45 H 4.823547 5.486645 7.197582 6.331391 4.286185 46 H 5.803044 6.808355 8.363358 6.282977 3.964122 47 H 5.430701 6.943148 8.821893 7.489569 5.120611 48 H 6.718802 8.075276 9.859766 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650316 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458660910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060255194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000042 0.000003403 0.000000970 2 9 0.000002100 0.000003007 0.000001338 3 9 -0.000001077 -0.000000846 -0.000000538 4 8 -0.000000616 -0.000000721 -0.000000350 5 7 0.000002997 -0.000000699 0.000000369 6 7 0.000002888 -0.000002312 0.000000060 7 7 0.000004774 -0.000001786 0.000000526 8 7 -0.000001066 0.000000657 -0.000000042 9 7 -0.000002996 -0.000005494 -0.000002313 10 6 0.000004043 -0.000002904 0.000000040 11 6 0.000004104 -0.000000468 0.000000902 12 6 0.000001922 0.000000353 0.000000572 13 6 0.000000330 0.000000751 0.000000232 14 6 -0.000000609 0.000002084 0.000000502 15 6 -0.000002307 0.000002357 0.000000156 16 6 -0.000000608 0.000001973 0.000000389 17 6 -0.000000390 0.000002203 0.000000545 18 6 -0.000000968 0.000000767 0.000000090 19 6 -0.000002560 -0.000004470 -0.000001843 20 6 -0.000001348 -0.000000544 -0.000000506 21 6 -0.000000989 -0.000000612 -0.000000414 22 6 -0.000001440 -0.000001846 -0.000000875 23 6 -0.000002275 -0.000003078 -0.000001444 24 6 -0.000002557 -0.000003093 -0.000001530 25 6 -0.000002165 -0.000001811 -0.000001001 26 6 0.000000317 0.000000915 0.000000323 27 6 -0.000000468 -0.000000078 -0.000000093 28 6 -0.000000387 0.000000152 -0.000000002 29 6 0.000000517 0.000001324 0.000000486 30 6 0.000001335 0.000002273 0.000001018 31 6 0.000001318 0.000001980 0.000000936 32 1 0.000004212 -0.000004150 -0.000000268 33 1 0.000004475 0.000000694 0.000001240 34 1 -0.000000785 -0.000000753 -0.000000396 35 1 0.000000063 0.000003157 0.000000958 36 1 -0.000000301 0.000002631 0.000000703 37 1 -0.000000402 0.000000355 0.000000017 38 1 -0.000001145 -0.000001887 -0.000000835 39 1 -0.000003153 -0.000004068 -0.000001918 40 1 -0.000002411 -0.000001792 -0.000001084 41 1 -0.000001091 -0.000001051 -0.000000572 42 1 0.000000554 0.000001461 0.000000561 43 1 0.000002025 0.000003240 0.000001408 44 1 0.000002658 0.000001482 0.000001035 45 1 0.000001889 -0.000000018 0.000000391 46 1 -0.000003021 0.000001327 -0.000000303 47 1 -0.000002976 0.000003367 0.000000319 48 1 -0.000002366 0.000002568 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005494 RMS 0.000001875 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 0.000000022 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= -1.04D-10 DEPred=-5.03D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.70126385D-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: 0.86152 0.13848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 0.00000 2.48991 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.449366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099850 6.702091 2 9 0 -1.709372 11.024741 3.033176 3 9 0 2.316053 9.186778 -0.079997 4 8 0 1.179736 8.318077 4.482423 5 7 0 1.080716 11.283621 4.984207 6 7 0 2.361048 11.070243 5.349738 7 7 0 2.169853 13.016216 4.216800 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571149 4.011300 12.033603 10 6 0 2.970069 12.136245 4.868196 11 6 0 0.988185 12.440469 4.307632 12 6 0 0.046263 10.312488 5.238149 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255320 7.085041 3.484851 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169786 7.374157 8.069790 18 6 0 -0.875846 7.028299 7.794873 19 6 0 2.817525 4.523227 11.316913 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202974 6.285370 10.081253 22 6 0 0.691528 5.673585 10.937464 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174750 5.253192 9.071239 25 6 0 1.270542 5.864684 8.222989 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219088 9.180643 1.990402 28 6 0 1.312085 9.638369 0.689193 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000292 0.958845 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028801 12.286920 4.998413 33 1 0 0.053852 12.812391 3.921319 34 1 0 1.008406 7.866714 5.325724 35 1 0 -2.084545 8.968635 4.122039 36 1 0 -2.727056 7.230045 8.978984 37 1 0 -1.115733 6.699184 10.485764 38 1 0 0.474552 5.601395 11.993171 39 1 0 3.099650 4.850648 8.684551 40 1 0 1.485453 5.937120 7.167379 41 1 0 1.940663 8.479212 2.377251 42 1 0 0.521428 10.872235 -0.870348 43 1 0 -1.345854 11.710562 0.596874 44 1 0 -0.908395 10.830185 5.203842 45 1 0 0.195532 9.918142 6.240521 46 1 0 -0.401516 6.452381 3.719474 47 1 0 -2.168086 6.508989 3.625464 48 1 0 -1.191305 7.382886 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841151 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.380001 3.414400 5.618627 3.009326 0.000000 6 N 6.192332 4.683679 5.747303 3.118037 1.348478 7 N 7.487621 4.518333 5.757468 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572984 13.232541 9.015957 10.429904 10 C 7.357260 5.147806 5.797561 4.234681 2.076074 11 C 6.301026 3.302323 5.621479 4.130541 1.343359 12 C 3.965771 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753652 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947310 18 C 2.538716 6.272165 8.767031 4.106247 5.462210 19 C 8.172784 11.462233 12.324356 7.987083 9.424575 20 C 3.975968 7.545817 9.497679 4.781325 6.237378 21 C 4.689598 8.625906 10.863456 6.114792 7.253293 22 C 6.060854 9.842610 11.677589 6.992799 8.189338 23 C 6.749917 10.109861 11.270389 6.778949 8.243032 24 C 6.283562 9.211698 9.961837 5.607209 7.366601 25 C 4.971300 7.901913 9.003831 4.474283 6.315902 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611921 2.346460 4.927956 4.935735 30 C 6.827424 2.344307 3.601858 4.779091 4.378074 31 C 5.525187 1.356578 4.054270 3.667802 3.344513 32 H 8.274124 6.195312 6.191497 4.912752 3.114164 33 H 6.218841 2.663353 5.854327 4.667046 2.126339 34 H 4.151501 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847543 37 H 4.412085 8.637356 11.384226 6.627978 7.490566 38 H 6.755335 10.698772 12.728217 8.018041 9.043269 39 H 7.106301 9.653193 9.809860 5.776418 7.691019 40 H 4.913042 7.292628 7.985903 3.601584 5.789225 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031820 44 H 3.697482 2.321897 6.404437 3.345359 2.051927 45 H 3.620765 3.891052 6.706747 2.572892 2.055823 46 H 4.226033 4.804993 5.412771 2.561888 5.209360 47 H 3.540361 4.577470 6.403788 3.900653 5.932791 48 H 4.648130 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796278 12.006437 7.607504 0.000000 10 C 1.318768 1.356101 6.142732 10.849842 0.000000 11 C 2.201876 1.317602 5.759335 11.722339 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204470 4.416957 2.956870 9.967439 4.226274 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287072 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093876 2.300771 7.744608 7.703622 18 C 5.726559 7.611441 1.376269 6.844332 7.031899 19 C 8.870117 11.088821 6.465763 1.159165 9.978340 20 C 6.204461 8.280984 2.455568 5.378260 7.499944 21 C 7.201143 9.237230 3.728506 4.819447 8.454402 22 C 7.945685 10.063151 4.866928 3.500989 9.153892 23 C 7.816413 10.028672 5.071023 2.586543 8.995770 24 C 6.908137 9.155880 4.228953 3.502546 8.103982 25 C 6.045049 8.246376 2.849688 4.821681 7.312695 26 C 3.639752 4.166815 4.413383 11.320062 4.272200 27 C 4.019926 4.535684 5.173059 11.537772 4.481431 28 C 4.987111 4.958794 6.515457 12.863239 5.143187 29 C 5.577327 5.074915 7.181752 13.920876 5.598573 30 C 5.306242 4.737848 6.659901 13.749200 5.426196 31 C 4.388567 4.271640 5.337407 12.510645 4.784025 32 H 2.094071 2.144407 6.871436 10.871486 1.077299 33 H 3.224688 2.146233 6.090829 12.475565 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335349 8.951977 3.340207 7.704440 8.568933 37 H 7.587682 9.486826 4.073721 5.620266 8.821138 38 H 8.809221 10.877756 5.824967 3.481229 9.984846 39 H 7.095764 9.354241 4.862769 3.484676 8.225647 40 H 5.515382 7.699865 2.492520 5.633741 6.776391 41 H 3.965583 4.901110 4.926607 10.764100 4.542948 42 H 6.489444 5.761340 8.250320 14.929339 6.365882 43 H 6.061423 5.212370 7.413745 14.637429 6.087084 44 H 3.281489 3.902383 3.765427 10.639978 4.106206 45 H 2.609653 4.194217 2.692462 8.935623 3.808059 46 H 5.622648 7.067050 2.926137 9.532349 6.707716 47 H 6.655165 7.842920 3.442543 10.482084 7.720818 48 H 5.889256 6.796278 4.133887 11.228931 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056496 4.643582 4.773657 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731228 8.840068 8.887356 8.883167 9.191962 20 C 7.543069 5.242811 5.253157 4.913391 5.438831 21 C 8.522841 6.303607 6.508261 6.130712 6.727513 22 C 9.478049 7.376855 7.568549 7.321243 7.830956 23 C 9.563554 7.551235 7.590093 7.509481 7.869106 24 C 8.703841 6.694737 6.549663 6.559680 6.806525 25 C 7.658375 5.494642 5.295503 5.201496 5.506288 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922946 5.584496 5.823647 4.937168 5.689686 37 H 8.692419 6.476393 6.810647 6.305106 7.012928 38 H 10.300693 8.246706 8.533917 8.253619 8.808245 39 H 9.012274 7.143707 6.881408 7.027708 7.141089 40 H 7.121726 4.993700 4.564484 4.567913 4.731869 41 H 4.508342 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266964 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509876 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559768 11.432965 7.716138 32 H 7.052051 8.484756 7.715493 10.082934 8.017577 33 H 5.477829 7.192272 7.023139 11.447399 8.015583 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720946 2.721536 4.571227 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679156 8.599749 13.561370 9.809291 44 H 3.046475 4.663571 4.600960 9.540956 5.745952 45 H 2.627852 3.925915 3.451818 7.858098 4.312730 46 H 2.745331 4.785572 4.143132 8.473780 5.016495 47 H 2.699557 4.527754 4.395855 9.378591 5.559724 48 H 3.427598 5.714356 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895927 6.684617 27 C 8.710152 9.624329 9.379914 8.153307 7.059984 28 C 10.087062 11.005984 10.743992 9.499088 8.426180 29 C 10.820693 11.836540 11.702804 10.517664 9.367354 30 C 10.277188 11.386836 11.413551 10.326490 9.094323 31 C 8.920613 10.049477 10.131262 9.093680 7.833737 32 H 8.930946 9.494521 9.221124 8.336591 7.697467 33 H 8.978461 10.029730 10.220537 9.389429 8.261679 34 H 5.155885 6.033395 5.851864 4.713782 3.531428 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292151 9.094456 8.717534 7.434479 6.438747 42 H 11.895447 12.902687 12.743285 11.538729 10.407954 43 H 10.986007 12.145939 12.257746 11.220835 9.958788 44 H 6.703887 7.875577 8.210821 7.454220 6.206385 45 H 5.301610 6.350083 6.570075 5.804483 4.638571 46 H 6.367068 7.341707 7.213384 6.059422 4.839712 47 H 6.751955 7.895610 8.041545 7.077692 5.777243 48 H 7.782838 8.869974 8.853381 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156702 5.741494 6.295218 6.289757 33 H 3.372152 4.275022 4.701511 4.417214 3.537029 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259368 9.530757 9.937007 9.109769 37 H 8.321518 9.153153 10.512180 11.130692 10.464703 38 H 10.034534 10.649918 12.032396 12.830702 12.332756 39 H 8.115951 8.191276 9.489121 10.602119 10.550894 40 H 5.859811 6.114940 7.462989 8.459469 8.282738 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497060 0.000000 36 H 7.760224 9.330516 8.029696 5.263585 5.198599 37 H 9.090238 9.370167 9.046058 5.700974 6.825394 38 H 10.980982 10.308034 10.831909 7.061978 8.935435 39 H 9.390451 8.351591 9.764969 4.975105 8.040535 40 H 7.078907 7.175862 7.736650 2.709724 5.586508 41 H 3.358034 5.072421 4.971986 3.152420 4.414308 42 H 3.376654 6.981788 5.190655 6.903739 5.944637 43 H 2.129093 6.970843 3.771623 6.532973 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388718 3.253964 46 H 4.352685 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510662 48 H 3.199863 7.605614 5.764089 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846357 10.143828 7.368294 5.441946 42 H 10.992158 12.208846 13.901585 11.584594 9.481021 43 H 9.604297 11.088599 13.058002 11.499193 9.193502 44 H 5.524512 6.708715 8.680310 7.995913 5.790343 45 H 4.823542 5.486638 7.197579 6.331403 4.286198 46 H 5.803046 6.808355 8.363357 6.282969 3.964114 47 H 5.430704 6.943151 8.821893 7.489560 5.120601 48 H 6.718804 8.075277 9.859765 7.988802 5.621826 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327082 47 H 4.724578 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458485453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060079738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000000 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2244 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2999 2895. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000082 0.000003406 0.000000961 2 9 0.000002129 0.000002994 0.000001317 3 9 -0.000001055 -0.000000861 -0.000000561 4 8 -0.000000591 -0.000000726 -0.000000360 5 7 0.000002860 -0.000000592 0.000000317 6 7 0.000002995 -0.000002452 0.000000065 7 7 0.000004672 -0.000001917 0.000000606 8 7 -0.000001016 0.000000672 0.000000002 9 7 -0.000002889 -0.000005536 -0.000002209 10 6 0.000004050 -0.000002729 -0.000000044 11 6 0.000004242 -0.000000390 0.000000894 12 6 0.000001948 0.000000306 0.000000574 13 6 0.000000318 0.000000722 0.000000195 14 6 -0.000000618 0.000002120 0.000000489 15 6 -0.000002333 0.000002370 0.000000147 16 6 -0.000000621 0.000001960 0.000000405 17 6 -0.000000397 0.000002181 0.000000537 18 6 -0.000000933 0.000000759 0.000000074 19 6 -0.000002960 -0.000004220 -0.000002226 20 6 -0.000001361 -0.000000549 -0.000000502 21 6 -0.000000984 -0.000000647 -0.000000399 22 6 -0.000001270 -0.000001958 -0.000000943 23 6 -0.000002120 -0.000003173 -0.000001334 24 6 -0.000002563 -0.000003093 -0.000001294 25 6 -0.000002127 -0.000001809 -0.000000977 26 6 0.000000312 0.000000941 0.000000284 27 6 -0.000000499 -0.000000091 -0.000000046 28 6 -0.000000348 0.000000109 0.000000027 29 6 0.000000484 0.000001365 0.000000459 30 6 0.000001292 0.000002290 0.000001083 31 6 0.000001309 0.000001985 0.000000953 32 1 0.000004194 -0.000004180 -0.000000264 33 1 0.000004493 0.000000687 0.000001269 34 1 -0.000000803 -0.000000753 -0.000000387 35 1 0.000000068 0.000003152 0.000000954 36 1 -0.000000309 0.000002625 0.000000705 37 1 -0.000000419 0.000000334 0.000000007 38 1 -0.000001172 -0.000001894 -0.000000868 39 1 -0.000003182 -0.000004017 -0.000001921 40 1 -0.000002405 -0.000001767 -0.000001087 41 1 -0.000001090 -0.000001055 -0.000000583 42 1 0.000000563 0.000001466 0.000000540 43 1 0.000002041 0.000003239 0.000001407 44 1 0.000002622 0.000001500 0.000001037 45 1 0.000001888 -0.000000039 0.000000430 46 1 -0.000003004 0.000001316 -0.000000297 47 1 -0.000002965 0.000003378 0.000000322 48 1 -0.000002365 0.000002566 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005536 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000053 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.36D-12 DEPred=-1.45D-12 R=-9.41D-01 Trust test=-9.41D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.90773933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.509117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901381 8.099786 6.702066 2 9 0 -1.709348 11.024769 3.033210 3 9 0 2.316013 9.186770 -0.080025 4 8 0 1.179726 8.318037 4.482397 5 7 0 1.080755 11.283588 4.984201 6 7 0 2.361097 11.070181 5.349680 7 7 0 2.169890 13.016190 4.216806 8 7 0 -0.477957 7.325383 6.511308 9 7 0 3.571167 4.011395 12.033648 10 6 0 2.970117 12.136187 4.868145 11 6 0 0.988216 12.440459 4.307666 12 6 0 0.046297 10.312463 5.238155 13 6 0 0.063995 9.133609 4.235425 14 6 0 -1.255448 8.315261 4.392886 15 6 0 -1.255362 7.085057 3.484836 16 6 0 -1.424485 7.891929 5.821390 17 6 0 -2.169812 7.374097 8.069767 18 6 0 -0.875858 7.028280 7.794866 19 6 0 2.817537 4.523300 11.316948 20 6 0 0.070055 6.386977 8.713328 21 6 0 -0.203027 6.285297 10.081241 22 6 0 0.691482 5.673536 10.937462 23 6 0 1.888505 5.153271 10.435220 24 6 0 2.174801 5.253312 9.071278 25 6 0 1.270587 5.864780 8.223017 26 6 0 0.188449 9.632091 2.808211 27 6 0 1.219068 9.180630 1.990384 28 6 0 1.312060 9.638369 0.689180 29 6 0 0.412567 10.539343 0.150882 30 6 0 -0.617433 11.000325 0.958868 31 6 0 -0.707415 10.540695 2.257255 32 1 0 4.028856 12.286843 4.998326 33 1 0 0.053874 12.812404 3.921397 34 1 0 1.008403 7.866685 5.325704 35 1 0 -2.084545 8.968658 4.122054 36 1 0 -2.727091 7.229965 8.978952 37 1 0 -1.115828 6.699034 10.485735 38 1 0 0.474469 5.601289 11.993158 39 1 0 3.099742 4.850843 8.684609 40 1 0 1.485536 5.937271 7.167420 41 1 0 1.940635 8.479182 2.377217 42 1 0 0.521409 10.872268 -0.870339 43 1 0 -1.345842 11.710612 0.596912 44 1 0 -0.908355 10.830172 5.203868 45 1 0 0.195578 9.918107 6.240521 46 1 0 -0.401565 6.452380 3.719439 47 1 0 -2.168135 6.509017 3.625454 48 1 0 -1.191357 7.382913 2.439826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841175 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650807 4.215838 4.781374 0.000000 5 N 5.380062 3.414385 5.618621 3.009335 0.000000 6 N 6.192405 4.683654 5.747258 3.118031 1.348478 7 N 7.487679 4.518311 5.757479 4.808701 2.185639 8 N 2.551289 5.224839 7.397074 2.801741 4.519848 9 N 9.329232 12.572952 13.232573 9.015961 10.429844 10 C 7.357329 5.147778 5.797526 4.234687 2.076074 11 C 6.301076 3.302312 5.621510 4.130566 1.343359 12 C 3.965827 2.907137 5.890826 2.415278 1.441416 13 C 3.993315 2.857718 4.868010 1.403926 2.493367 14 C 2.843912 3.065319 5.789801 2.436820 3.823411 15 C 3.753615 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203543 7.105958 2.959119 4.298891 17 C 1.712432 6.237495 9.477739 4.997965 5.947354 18 C 2.538716 6.272160 8.767042 4.106258 5.462217 19 C 8.172785 11.462203 12.324386 7.987086 9.424521 20 C 3.975968 7.545803 9.497697 4.781333 6.237364 21 C 4.689596 8.625911 10.863491 6.114826 7.253332 22 C 6.060853 9.842606 11.677626 6.992828 8.189355 23 C 6.749918 10.109836 11.270416 6.778954 8.242988 24 C 6.283566 9.211655 9.961847 5.607187 7.366503 25 C 4.971304 7.901873 9.003835 4.474256 6.315809 26 C 5.201646 2.364701 3.614795 2.347822 2.873776 27 C 6.351872 3.614409 2.343058 2.637374 3.661216 28 C 7.501675 4.067615 1.342959 4.018617 4.605155 29 C 7.736388 3.611921 2.346461 4.927956 4.935722 30 C 6.827436 2.344306 3.601858 4.779091 4.378058 31 C 5.525203 1.356578 4.054270 3.667801 3.344499 32 H 8.274198 6.195280 6.191440 4.912753 3.114164 33 H 6.218876 2.663356 5.854390 4.667077 2.126339 34 H 4.151520 4.755543 5.716151 0.971719 3.434689 35 H 2.842292 2.356682 6.088510 3.347928 4.015138 36 H 2.443598 7.126583 10.551164 6.055257 6.847597 37 H 4.412080 8.637382 11.384272 6.628032 7.490660 38 H 6.755331 10.698778 12.728264 8.018082 9.043317 39 H 7.106305 9.653135 9.809858 5.776373 7.690873 40 H 4.913050 7.292572 7.985887 3.601515 5.789076 41 H 6.503336 4.498079 2.584498 2.244266 3.924342 42 H 8.760335 4.498581 2.585749 5.967349 5.895566 43 H 7.261590 2.556965 4.498578 5.743262 5.031802 44 H 3.697534 2.321898 6.404440 3.345359 2.051926 45 H 3.620838 3.891052 6.706743 2.572892 2.055825 46 H 4.226002 4.804992 5.412767 2.561886 5.209363 47 H 3.540302 4.577473 6.403790 3.900651 5.932791 48 H 4.648095 3.726061 4.680299 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840777 6.682897 0.000000 9 N 9.796231 12.006370 7.607507 0.000000 10 C 1.318768 1.356101 6.142722 10.849790 0.000000 11 C 2.201876 1.317602 5.759314 11.722267 2.081982 12 C 2.438211 3.586494 3.289135 9.914983 3.465775 13 C 3.204458 4.416964 2.956862 9.967427 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888140 3.133951 10.287126 6.729200 16 C 4.965323 6.461600 1.301106 8.866072 6.183440 17 C 6.448957 8.093920 2.300771 7.744608 7.703685 18 C 5.726585 7.611449 1.376270 6.844333 7.031922 19 C 8.870078 11.088762 6.465766 1.159165 9.978296 20 C 6.204467 8.280972 2.455569 5.378261 7.499948 21 C 7.201216 9.237275 3.728511 4.819446 8.454474 22 C 7.945735 10.063175 4.866933 3.500988 9.153942 23 C 7.816386 10.028627 5.071026 2.586542 8.995739 24 C 6.908036 9.155774 4.228954 3.502546 8.103877 25 C 6.044955 8.246280 2.849687 4.821681 7.312600 26 C 3.639721 4.166818 4.413381 11.320057 4.272177 27 C 4.019888 4.535695 5.173063 11.537786 4.481405 28 C 4.987066 4.958799 6.515461 12.863256 5.143150 29 C 5.577281 5.074907 7.181754 13.920883 5.598530 30 C 5.306200 4.737831 6.659898 13.749191 5.426154 31 C 4.388532 4.271626 5.337401 12.510630 4.783992 32 H 2.094071 2.144406 6.871430 10.871443 1.077299 33 H 3.224688 2.146234 6.090803 12.475485 3.139757 34 H 3.477462 5.394081 1.976848 8.150308 4.720840 35 H 5.068255 5.872965 3.315119 10.915807 6.011614 36 H 7.335430 8.952031 3.340207 7.704441 8.569010 37 H 7.587819 9.486932 4.073729 5.620263 8.821275 38 H 8.809310 10.877815 5.824972 3.481227 9.984937 39 H 7.095598 9.354078 4.862768 3.484677 8.225475 40 H 5.515211 7.699711 2.492517 5.633740 6.776223 41 H 3.965552 4.901131 4.926615 10.764126 4.542933 42 H 6.489396 5.761331 8.250323 14.929349 6.365835 43 H 6.061383 5.212344 7.413740 14.637413 6.087039 44 H 3.281491 3.902378 3.765393 10.639912 4.106206 45 H 2.609664 4.194216 2.692432 8.935556 3.808065 46 H 5.622639 7.067061 2.926175 9.532422 6.707714 47 H 6.655157 7.842924 3.442573 10.482148 7.720813 48 H 5.889239 6.796282 4.133911 11.228989 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434335 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864386 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056527 4.643615 4.773673 3.904011 4.684161 18 C 6.702762 4.262980 4.240914 3.657031 4.327078 19 C 10.731163 8.840017 8.887345 8.883175 9.192012 20 C 7.543045 5.242789 5.253156 4.913396 5.438858 21 C 8.522866 6.303627 6.508283 6.130720 6.727525 22 C 9.478054 7.376857 7.568563 7.321252 7.830979 23 C 9.563501 7.551191 7.590085 7.509489 7.869151 24 C 8.703739 6.694652 6.549632 6.559687 6.806588 25 C 7.658281 5.494559 5.295469 5.201501 5.506347 26 C 3.282518 2.527398 1.516877 2.515965 3.004962 27 C 4.006192 3.633793 2.525196 3.555856 3.570381 28 C 4.588031 4.769668 3.793192 4.696824 4.574577 29 C 4.607002 5.105484 4.333715 5.071826 5.082256 30 C 3.983283 4.384745 3.832075 4.405578 4.702849 31 C 3.269319 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122989 6.638064 7.567839 33 H 1.077284 2.825529 3.692188 4.707539 5.891281 34 H 4.685746 2.629666 1.919820 2.489255 3.020657 35 H 4.640013 2.755355 2.157844 1.089807 2.154425 36 H 7.922983 5.584536 5.823665 4.937165 5.689666 37 H 8.692496 6.476457 6.810691 6.305116 7.012922 38 H 10.300726 8.246730 8.533943 8.253628 8.808259 39 H 9.012128 7.143589 6.881357 7.027713 7.141168 40 H 7.121585 4.993573 4.564422 4.567917 4.731950 41 H 4.508376 3.890295 2.720843 3.782160 3.658524 42 H 5.430366 6.152463 5.413039 6.115312 6.038827 43 H 4.444120 5.043214 4.676256 5.093722 5.453811 44 H 2.644463 1.086535 2.182126 2.665135 4.135381 45 H 3.275128 1.087446 2.157118 2.844002 4.210131 46 H 6.175321 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815336 4.236118 2.804465 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713763 3.016581 2.496445 3.708829 1.398606 22 C 5.964293 4.393471 3.764014 2.446868 2.417011 23 C 6.305838 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140117 3.760036 2.478765 3.710125 1.397988 26 C 3.835227 6.192246 5.725322 10.266960 6.739080 27 C 4.829672 7.190756 6.535544 10.546593 7.370394 28 C 6.072751 8.468969 7.879742 11.890326 8.746490 29 C 6.522133 8.910455 8.509882 12.909597 9.522339 30 C 5.827313 8.131685 7.910423 12.690181 9.049159 31 C 4.498133 6.778735 6.559769 11.432951 7.716134 32 H 7.052066 8.484828 7.715526 10.082900 8.017591 33 H 5.477827 7.192283 7.023122 11.447325 8.015546 34 H 2.482999 4.227715 3.217160 7.095505 3.813926 35 H 2.117254 4.258443 4.326146 9.775383 5.690974 36 H 3.479250 1.076081 2.206763 6.598118 2.933465 37 H 4.824353 2.720936 2.721537 4.571225 2.155255 38 H 6.851553 5.052530 4.635228 2.666325 3.396783 39 H 6.157504 5.874780 4.619336 2.667608 3.396988 40 H 3.755091 4.029922 2.675850 4.581717 2.143748 41 H 4.850899 7.107891 6.276039 9.815128 6.929841 42 H 7.579456 9.970224 9.581982 13.932393 10.590951 43 H 6.471761 8.679163 8.599748 13.561356 9.809286 44 H 3.046472 4.663594 4.600946 9.540894 5.745919 45 H 2.627865 3.925965 3.451820 7.858036 4.312704 46 H 2.745335 4.785564 4.143153 8.473849 5.016536 47 H 2.699554 4.527724 4.395863 9.378650 5.559753 48 H 3.427597 5.714341 5.376036 10.151450 6.476101 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420633 1.397251 0.000000 25 C 2.408603 2.782112 2.404560 1.382405 0.000000 26 C 8.015688 9.055824 9.006736 7.895905 6.684593 27 C 8.710182 9.624358 9.379927 8.153301 7.059974 28 C 10.087091 11.006013 10.744008 9.499085 8.426174 29 C 10.820716 11.836562 11.702811 10.517655 9.367342 30 C 10.277204 11.386847 11.413546 10.326468 9.094301 31 C 8.920626 10.049485 10.131251 9.093651 7.833709 32 H 8.931036 9.494590 9.221104 8.336487 7.697374 33 H 8.978463 10.029714 10.220473 9.389328 8.261586 34 H 5.155917 6.033421 5.851867 4.713759 3.531400 35 H 6.800915 8.063123 8.378447 7.512699 6.140755 36 H 2.911759 4.236140 5.266603 5.286230 4.291457 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141714 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292189 9.094494 8.717558 7.434482 6.438745 42 H 11.895470 12.902710 12.743294 11.538723 10.407945 43 H 10.986017 12.145945 12.257734 11.220808 9.958762 44 H 6.703890 7.875562 8.210766 7.454132 6.206301 45 H 5.301634 6.350084 6.570020 5.804379 4.638469 46 H 6.367092 7.341744 7.213447 6.059506 4.839792 47 H 6.751955 7.895626 8.041598 7.077774 5.777321 48 H 7.782853 8.869999 8.853428 7.735786 6.466159 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156843 5.156663 5.741440 6.295158 6.289702 33 H 3.372193 4.275076 4.701570 4.417268 3.537071 34 H 3.182257 3.590988 4.972769 5.854648 5.615363 35 H 2.707920 3.937361 4.875456 4.947002 4.035572 36 H 7.235236 8.259380 9.530765 9.937014 9.109776 37 H 8.321559 9.153199 10.512223 11.130730 10.464736 38 H 10.034562 10.649957 12.032435 12.830733 12.332777 39 H 8.115911 8.191254 9.489104 10.602096 10.550857 40 H 5.859764 6.114907 7.462963 8.459440 8.282699 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433403 5.669407 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448597 48 H 2.664278 3.040384 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744106 0.000000 33 H 2.917120 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800940 7.010840 4.403122 3.497063 0.000000 36 H 7.760234 9.330607 8.029710 5.263606 5.198594 37 H 9.090272 9.370327 9.046105 5.701025 6.825397 38 H 10.981001 10.308150 10.831915 7.062014 8.935435 39 H 9.390406 8.351409 9.764832 4.975062 8.040531 40 H 7.078860 7.175688 7.736522 2.709651 5.586505 41 H 3.358034 5.072392 4.972040 3.152425 4.414308 42 H 3.376654 6.981721 5.190709 6.903741 5.944638 43 H 2.129093 6.970787 3.771652 6.532972 4.526657 44 H 2.967608 5.151717 2.549482 3.531439 2.453361 45 H 4.131515 4.674182 3.711518 2.388704 3.253970 46 H 4.352683 7.436742 6.379507 2.562880 3.053879 47 H 4.501122 8.583166 6.690112 3.850261 2.510663 48 H 3.199862 7.605595 5.764115 3.660776 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269020 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300702 4.942762 4.289723 0.000000 40 H 4.764340 4.284693 4.941952 2.467357 0.000000 41 H 8.181144 8.846409 10.143876 7.368281 5.441917 42 H 10.992163 12.208884 13.901617 11.584575 9.480997 43 H 9.604304 11.088627 13.058016 11.499152 9.193462 44 H 5.524541 6.708760 8.680315 7.995797 5.790227 45 H 4.823599 5.486717 7.197606 6.331263 4.286045 46 H 5.803033 6.808360 8.363385 6.283071 3.964222 47 H 5.430666 6.943120 8.821893 7.489667 5.120715 48 H 6.718783 8.075274 9.859783 7.988882 5.621902 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118772 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650315 4.327088 47 H 4.724578 6.817900 6.074934 4.769781 4.903836 48 H 3.318900 5.105522 4.706291 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458556437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060150789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000015 -0.000027 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000003554 0.000001129 2 9 0.000001900 0.000003045 0.000001515 3 9 -0.000001365 -0.000000745 -0.000000318 4 8 -0.000000332 -0.000000806 -0.000000242 5 7 0.000002911 -0.000001061 0.000001168 6 7 0.000002919 -0.000002262 -0.000000489 7 7 0.000004863 -0.000001615 0.000000660 8 7 -0.000000880 0.000000668 -0.000000304 9 7 -0.000003078 -0.000005460 -0.000002440 10 6 0.000003869 -0.000002887 0.000000322 11 6 0.000004129 -0.000000943 0.000000162 12 6 0.000002154 0.000000757 0.000000614 13 6 0.000000077 0.000000571 0.000000564 14 6 -0.000000404 0.000002277 0.000000503 15 6 -0.000002471 0.000002305 0.000000145 16 6 -0.000000933 0.000001871 0.000000578 17 6 -0.000000540 0.000002231 0.000000526 18 6 -0.000001061 0.000000884 0.000000110 19 6 -0.000002344 -0.000004599 -0.000001567 20 6 -0.000001438 -0.000000528 -0.000000527 21 6 -0.000001047 -0.000000568 -0.000000159 22 6 -0.000001760 -0.000001691 -0.000000804 23 6 -0.000002157 -0.000003141 -0.000001413 24 6 -0.000002656 -0.000003001 -0.000001898 25 6 -0.000001844 -0.000001997 -0.000001164 26 6 0.000000551 0.000000713 0.000000475 27 6 -0.000000273 -0.000000236 -0.000000171 28 6 -0.000000269 0.000000254 -0.000000514 29 6 0.000000653 0.000001171 0.000000667 30 6 0.000001365 0.000002324 0.000000910 31 6 0.000001141 0.000002221 0.000000518 32 1 0.000004231 -0.000004163 -0.000000242 33 1 0.000004425 0.000000988 0.000001216 34 1 -0.000000839 -0.000000678 -0.000000529 35 1 0.000000015 0.000003114 0.000000906 36 1 -0.000000275 0.000002522 0.000000722 37 1 -0.000000369 0.000000375 0.000000011 38 1 -0.000001162 -0.000001881 -0.000000759 39 1 -0.000003081 -0.000004110 -0.000001944 40 1 -0.000002426 -0.000001812 -0.000001067 41 1 -0.000001150 -0.000001005 -0.000000469 42 1 0.000000574 0.000001435 0.000000601 43 1 0.000002007 0.000003229 0.000001452 44 1 0.000002559 0.000001495 0.000001077 45 1 0.000001874 -0.000000128 0.000000331 46 1 -0.000002937 0.000001327 -0.000000297 47 1 -0.000002887 0.000003467 0.000000336 48 1 -0.000002285 0.000002518 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000106 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= 2.05D-11 DEPred=-3.51D-11 R=-5.83D-01 Trust test=-5.83D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.72913708D-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: 0.35429 0.64571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 0.00000 -0.00000 1.95866 A9 2.01242 0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24734 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08535 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 -0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13357 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11886 0.00000 0.00001 0.00000 0.00001 -3.11885 D5 1.22529 0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00002 -0.87094 D7 -2.95286 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-0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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=-6.611007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099829 6.702084 2 9 0 -1.709364 11.024751 3.033188 3 9 0 2.316037 9.186772 -0.080007 4 8 0 1.179733 8.318064 4.482415 5 7 0 1.080730 11.283610 4.984205 6 7 0 2.361065 11.070222 5.349720 7 7 0 2.169869 13.016206 4.216801 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571157 4.011334 12.033617 10 6 0 2.970087 12.136224 4.868180 11 6 0 0.988198 12.440465 4.307641 12 6 0 0.046275 10.312480 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255335 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169796 7.374137 8.069783 18 6 0 -0.875851 7.028293 7.794871 19 6 0 2.817530 4.523253 11.316924 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202995 6.285339 10.081248 22 6 0 0.691510 5.673563 10.937463 23 6 0 1.888501 5.153240 10.435204 24 6 0 2.174770 5.253239 9.071253 25 6 0 1.270560 5.864722 8.222999 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219080 9.180638 1.990396 28 6 0 1.312075 9.638367 0.689188 29 6 0 0.412576 10.539326 0.150878 30 6 0 -0.617435 11.000303 0.958852 31 6 0 -0.707420 10.540683 2.257243 32 1 0 4.028822 12.286892 4.998386 33 1 0 0.053863 12.812395 3.921342 34 1 0 1.008404 7.866705 5.325718 35 1 0 -2.084545 8.968644 4.122045 36 1 0 -2.727069 7.230017 8.978973 37 1 0 -1.115770 6.699123 10.485753 38 1 0 0.474519 5.601349 11.993165 39 1 0 3.099686 4.850725 8.684572 40 1 0 1.485486 5.937181 7.167395 41 1 0 1.940652 8.479200 2.377240 42 1 0 0.521421 10.872244 -0.870346 43 1 0 -1.345850 11.710579 0.596886 44 1 0 -0.908381 10.830183 5.203851 45 1 0 0.195548 9.918131 6.240521 46 1 0 -0.401533 6.452382 3.719463 47 1 0 -2.168103 6.508999 3.625462 48 1 0 -1.191324 7.382896 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650796 4.215838 4.781374 0.000000 5 N 5.380022 3.414396 5.618626 3.009329 0.000000 6 N 6.192357 4.683671 5.747290 3.118034 1.348478 7 N 7.487642 4.518326 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572973 13.232550 9.015957 10.429882 10 C 7.357284 5.147798 5.797551 4.234682 2.076074 11 C 6.301045 3.302319 5.621488 4.130547 1.343359 12 C 3.965791 2.907139 5.890828 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753639 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997954 5.947326 18 C 2.538716 6.272164 8.767034 4.106251 5.462213 19 C 8.172784 11.462222 12.324365 7.987083 9.424555 20 C 3.975968 7.545813 9.497684 4.781327 6.237374 21 C 4.689598 8.625910 10.863469 6.114805 7.253310 22 C 6.060854 9.842610 11.677602 6.992810 8.189347 23 C 6.749917 10.109853 11.270397 6.778950 8.243016 24 C 6.283564 9.211682 9.961837 5.607199 7.366563 25 C 4.971301 7.901898 9.003830 4.474271 6.315866 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274150 6.195302 6.191482 4.912752 3.114164 33 H 6.218856 2.663354 5.854346 4.667055 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443599 7.126577 10.551158 6.055244 6.847563 37 H 4.412083 8.637369 11.384243 6.627999 7.490605 38 H 6.755333 10.698777 12.728234 8.018057 9.043290 39 H 7.106303 9.653170 9.809855 5.776399 7.690962 40 H 4.913045 7.292606 7.985893 3.601556 5.789166 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697501 2.321898 6.404438 3.345359 2.051926 45 H 3.620791 3.891052 6.706746 2.572892 2.055824 46 H 4.226022 4.804993 5.412768 2.561887 5.209361 47 H 3.540340 4.577472 6.403787 3.900652 5.932791 48 H 4.648118 3.726063 4.680294 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796259 12.006412 7.607504 0.000000 10 C 1.318768 1.356101 6.142728 10.849821 0.000000 11 C 2.201876 1.317602 5.759328 11.722313 2.081982 12 C 2.438211 3.586494 3.289152 9.915019 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133933 10.287089 6.729204 16 C 4.965314 6.461595 1.301107 8.866070 6.183432 17 C 6.448914 8.093893 2.300771 7.744608 7.703644 18 C 5.726567 7.611444 1.376269 6.844332 7.031907 19 C 8.870101 11.088799 6.465764 1.159165 9.978322 20 C 6.204462 8.280980 2.455568 5.378260 7.499945 21 C 7.201171 9.237250 3.728508 4.819446 8.454430 22 C 7.945704 10.063163 4.866930 3.500989 9.153912 23 C 7.816402 10.028655 5.071024 2.586543 8.995758 24 C 6.908097 9.155838 4.228953 3.502545 8.103940 25 C 6.045011 8.246338 2.849687 4.821680 7.312656 26 C 3.639743 4.166816 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537775 4.481424 28 C 4.987098 4.958796 6.515458 12.863243 5.143177 29 C 5.577313 5.074913 7.181752 13.920877 5.598561 30 C 5.306229 4.737843 6.659900 13.749196 5.426184 31 C 4.388556 4.271635 5.337405 12.510639 4.784015 32 H 2.094071 2.144406 6.871433 10.871467 1.077299 33 H 3.224688 2.146233 6.090821 12.475538 3.139757 34 H 3.477469 5.394076 1.976847 8.150307 4.720840 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335377 8.951997 3.340207 7.704441 8.568960 37 H 7.587735 9.486871 4.073724 5.620265 8.821192 38 H 8.809255 10.877782 5.824969 3.481228 9.984882 39 H 7.095698 9.354176 4.862768 3.484676 8.225578 40 H 5.515314 7.699803 2.492518 5.633740 6.776324 41 H 3.965574 4.901116 4.926609 10.764107 4.542944 42 H 6.489430 5.761338 8.250321 14.929341 6.365869 43 H 6.061411 5.212362 7.413743 14.637423 6.087071 44 H 3.281489 3.902382 3.765416 10.639956 4.106206 45 H 2.609656 4.194217 2.692452 8.935600 3.808061 46 H 5.622644 7.067052 2.926150 9.532373 6.707714 47 H 6.655162 7.842921 3.442553 10.482104 7.720816 48 H 5.889251 6.796279 4.133895 11.228950 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056509 4.643595 4.773663 3.904012 4.684170 18 C 6.702765 4.262982 4.240912 3.657029 4.327070 19 C 10.731205 8.840051 8.887352 8.883169 9.191978 20 C 7.543061 5.242805 5.253157 4.913392 5.438840 21 C 8.522855 6.303617 6.508271 6.130715 6.727516 22 C 9.478055 7.376858 7.568555 7.321246 7.830963 23 C 9.563536 7.551220 7.590090 7.509483 7.869120 24 C 8.703802 6.694706 6.549651 6.559682 6.806547 25 C 7.658338 5.494611 5.295489 5.201497 5.506308 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489252 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922961 5.584511 5.823653 4.937167 5.689679 37 H 8.692454 6.476421 6.810666 6.305110 7.012924 38 H 10.300711 8.246718 8.533928 8.253623 8.808248 39 H 9.012217 7.143662 6.881387 7.027709 7.141116 40 H 7.121670 4.993651 4.564459 4.567913 4.731898 41 H 4.508352 3.890295 2.720843 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710125 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370387 28 C 6.072750 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052056 8.484780 7.715504 10.082919 8.017580 33 H 5.477829 7.192279 7.023135 11.447374 8.015572 34 H 2.482995 4.227703 3.217152 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775384 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666325 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396988 40 H 3.755090 4.029917 2.675848 4.581717 2.143748 41 H 4.850897 7.107882 6.276030 9.815111 6.929828 42 H 7.579455 9.970220 9.581978 13.932385 10.590946 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663581 4.600957 9.540935 5.745942 45 H 2.627856 3.925934 3.451820 7.858077 4.312722 46 H 2.745333 4.785569 4.143139 8.473802 5.016508 47 H 2.699556 4.527743 4.395856 9.378610 5.559733 48 H 3.427598 5.714351 5.376028 10.151413 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055813 9.006737 7.895918 6.684607 27 C 8.710164 9.624340 9.379917 8.153303 7.059978 28 C 10.087073 11.005994 10.743997 9.499084 8.426175 29 C 10.820702 11.836548 11.702805 10.517659 9.367348 30 C 10.277196 11.386842 11.413549 10.326480 9.094314 31 C 8.920619 10.049481 10.131258 9.093669 7.833725 32 H 8.930979 9.494546 9.221114 8.336548 7.697428 33 H 8.978468 10.029729 10.220516 9.389391 8.261644 34 H 5.155897 6.033405 5.851864 4.713772 3.531416 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292165 9.094470 8.717541 7.434477 6.438744 42 H 11.895456 12.902696 12.743287 11.538724 10.407949 43 H 10.986013 12.145943 12.257741 11.220824 9.958777 44 H 6.703893 7.875575 8.210803 7.454188 6.206354 45 H 5.301622 6.350087 6.570056 5.804445 4.638533 46 H 6.367074 7.341718 7.213405 6.059450 4.839739 47 H 6.751952 7.895613 8.041562 7.077720 5.777270 48 H 7.782842 8.869981 8.853396 7.735744 6.466121 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156865 5.156691 5.741479 6.295201 6.289741 33 H 3.372164 4.275038 4.701529 4.417230 3.537041 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321535 9.153171 10.512197 11.130708 10.464718 38 H 10.034545 10.649933 12.032411 12.830714 12.332766 39 H 8.115934 8.191264 9.489111 10.602107 10.550878 40 H 5.859791 6.114924 7.462976 8.459455 8.282721 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744135 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330547 8.029705 5.263592 5.198597 37 H 9.090254 9.370229 9.046084 5.700994 6.825397 38 H 10.980991 10.308078 10.831919 7.061991 8.935436 39 H 9.390433 8.351517 9.764916 4.975087 8.040532 40 H 7.078887 7.175791 7.736599 2.709694 5.586506 41 H 3.358034 5.072413 4.972002 3.152421 4.414308 42 H 3.376654 6.981769 5.190671 6.903739 5.944637 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967607 5.151717 2.549492 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352684 7.436746 6.379491 2.562867 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605608 5.764097 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942762 4.289723 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846377 10.143845 7.368285 5.441932 42 H 10.992160 12.208862 13.901598 11.584584 9.481009 43 H 9.604300 11.088612 13.058009 11.499176 9.193485 44 H 5.524524 6.708737 8.680316 7.995869 5.790299 45 H 4.823563 5.486671 7.197593 6.331351 4.286140 46 H 5.803041 6.808355 8.363365 6.283004 3.964152 47 H 5.430690 6.943137 8.821890 7.489597 5.120642 48 H 6.718796 8.075275 9.859770 7.988829 5.621852 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318897 5.105520 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458670015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060264316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000015 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000055 0.000003429 0.000001018 2 9 0.000002076 0.000003003 0.000001360 3 9 -0.000001150 -0.000000819 -0.000000488 4 8 -0.000000539 -0.000000716 -0.000000328 5 7 0.000003125 -0.000000733 0.000000571 6 7 0.000002870 -0.000002330 -0.000000126 7 7 0.000004766 -0.000001743 0.000000582 8 7 -0.000000971 0.000000682 -0.000000074 9 7 -0.000003026 -0.000005452 -0.000002343 10 6 0.000003955 -0.000002940 0.000000105 11 6 0.000004137 -0.000000529 0.000000754 12 6 0.000002078 0.000000455 0.000000574 13 6 0.000000251 0.000000548 0.000000253 14 6 -0.000000603 0.000002163 0.000000490 15 6 -0.000002378 0.000002379 0.000000171 16 6 -0.000000654 0.000001916 0.000000460 17 6 -0.000000510 0.000002221 0.000000543 18 6 -0.000000917 0.000000786 0.000000011 19 6 -0.000002465 -0.000004548 -0.000001746 20 6 -0.000001374 -0.000000565 -0.000000428 21 6 -0.000001062 -0.000000572 -0.000000443 22 6 -0.000001552 -0.000001816 -0.000000860 23 6 -0.000002201 -0.000003113 -0.000001472 24 6 -0.000002539 -0.000003068 -0.000001592 25 6 -0.000002139 -0.000001803 -0.000001066 26 6 0.000000437 0.000000843 0.000000329 27 6 -0.000000410 -0.000000128 -0.000000123 28 6 -0.000000277 0.000000084 -0.000000041 29 6 0.000000520 0.000001328 0.000000495 30 6 0.000001298 0.000002325 0.000000986 31 6 0.000001160 0.000002111 0.000000889 32 1 0.000004215 -0.000004155 -0.000000267 33 1 0.000004430 0.000000774 0.000001231 34 1 -0.000000823 -0.000000737 -0.000000414 35 1 0.000000063 0.000003152 0.000000935 36 1 -0.000000288 0.000002600 0.000000702 37 1 -0.000000379 0.000000334 0.000000007 38 1 -0.000001158 -0.000001909 -0.000000770 39 1 -0.000003121 -0.000004063 -0.000001918 40 1 -0.000002411 -0.000001781 -0.000001073 41 1 -0.000001123 -0.000001031 -0.000000560 42 1 0.000000565 0.000001465 0.000000539 43 1 0.000002037 0.000003234 0.000001424 44 1 0.000002524 0.000001523 0.000001035 45 1 0.000001876 -0.000000071 0.000000437 46 1 -0.000002970 0.000001302 -0.000000293 47 1 -0.000002946 0.000003400 0.000000322 48 1 -0.000002343 0.000002564 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000027 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= 2.73D-11 DEPred=-6.61D-11 R=-4.13D-01 Trust test=-4.13D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.83354603D-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: 0.83953 0.16047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.346633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099823 6.702081 2 9 0 -1.709361 11.024754 3.033191 3 9 0 2.316034 9.186771 -0.080010 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361070 11.070215 5.349713 7 7 0 2.169872 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571159 4.011344 12.033621 10 6 0 2.970092 12.136218 4.868174 11 6 0 0.988201 12.440464 4.307645 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255339 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374130 8.069781 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523261 11.316928 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203000 6.285332 10.081247 22 6 0 0.691506 5.673558 10.937462 23 6 0 1.888502 5.153246 10.435206 24 6 0 2.174775 5.253252 9.071256 25 6 0 1.270564 5.864732 8.223002 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638367 0.689187 29 6 0 0.412575 10.539329 0.150879 30 6 0 -0.617434 11.000306 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028827 12.286884 4.998375 33 1 0 0.053864 12.812397 3.921352 34 1 0 1.008403 7.866701 5.325716 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727073 7.230009 8.978970 37 1 0 -1.115780 6.699108 10.485750 38 1 0 0.474511 5.601339 11.993164 39 1 0 3.099695 4.850745 8.684577 40 1 0 1.485494 5.937196 7.167398 41 1 0 1.940649 8.479197 2.377237 42 1 0 0.521420 10.872247 -0.870344 43 1 0 -1.345848 11.710585 0.596890 44 1 0 -0.908377 10.830181 5.203854 45 1 0 0.195552 9.918127 6.240521 46 1 0 -0.401538 6.452382 3.719460 47 1 0 -2.168109 6.509002 3.625461 48 1 0 -1.191329 7.382898 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380029 3.414394 5.618625 3.009330 0.000000 6 N 6.192364 4.683668 5.747284 3.118033 1.348478 7 N 7.487648 4.518324 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801742 4.519859 9 N 9.329232 12.572969 13.232552 9.015957 10.429875 10 C 7.357291 5.147794 5.797547 4.234683 2.076074 11 C 6.301050 3.302318 5.621492 4.130551 1.343359 12 C 3.965797 2.907139 5.890827 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823410 15 C 3.753636 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947331 18 C 2.538716 6.272164 8.767035 4.106252 5.462214 19 C 8.172785 11.462219 12.324367 7.987083 9.424549 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625911 10.863472 6.114808 7.253314 22 C 6.060854 9.842610 11.677605 6.992812 8.189348 23 C 6.749918 10.109850 11.270399 6.778950 8.243011 24 C 6.283564 9.211677 9.961837 5.607196 7.366553 25 C 4.971302 7.901893 9.003830 4.474268 6.315856 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827430 2.344307 3.601858 4.779091 4.378067 31 C 5.525195 1.356578 4.054270 3.667802 3.344507 32 H 8.274157 6.195298 6.191474 4.912752 3.114164 33 H 6.218859 2.663355 5.854355 4.667059 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126578 10.551159 6.055246 6.847569 37 H 4.412083 8.637372 11.384248 6.628004 7.490615 38 H 6.755333 10.698777 12.728238 8.018060 9.043295 39 H 7.106303 9.653164 9.809853 5.776393 7.690947 40 H 4.913046 7.292600 7.985891 3.601548 5.789150 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031812 44 H 3.697506 2.321898 6.404439 3.345359 2.051926 45 H 3.620798 3.891052 6.706745 2.572891 2.055824 46 H 4.226019 4.804993 5.412768 2.561886 5.209361 47 H 3.540335 4.577472 6.403787 3.900652 5.932791 48 H 4.648115 3.726064 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796254 12.006405 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849815 0.000000 11 C 2.201876 1.317602 5.759326 11.722305 2.081982 12 C 2.438211 3.586494 3.289149 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695410 6.888136 3.133935 10.287095 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448921 8.093897 2.300771 7.744609 7.703651 18 C 5.726571 7.611445 1.376269 6.844333 7.031910 19 C 8.870097 11.088793 6.465764 1.159165 9.978318 20 C 6.204463 8.280979 2.455568 5.378261 7.499945 21 C 7.201179 9.237254 3.728509 4.819447 8.454437 22 C 7.945709 10.063165 4.866930 3.500989 9.153917 23 C 7.816399 10.028650 5.071024 2.586543 8.995754 24 C 6.908086 9.155827 4.228953 3.502546 8.103929 25 C 6.045001 8.246328 2.849687 4.821681 7.312646 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019910 4.535689 5.173060 11.537776 4.481420 28 C 4.987092 4.958797 6.515458 12.863244 5.143172 29 C 5.577307 5.074912 7.181752 13.920877 5.598555 30 C 5.306223 4.737841 6.659900 13.749195 5.426178 31 C 4.388551 4.271634 5.337404 12.510638 4.784011 32 H 2.094071 2.144406 6.871433 10.871462 1.077299 33 H 3.224688 2.146233 6.090818 12.475529 3.139757 34 H 3.477468 5.394077 1.976846 8.150306 4.720841 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335386 8.952003 3.340207 7.704442 8.568968 37 H 7.587750 9.486881 4.073725 5.620265 8.821206 38 H 8.809265 10.877787 5.824969 3.481228 9.984891 39 H 7.095681 9.354159 4.862768 3.484676 8.225560 40 H 5.515296 7.699787 2.492518 5.633741 6.776307 41 H 3.965569 4.901119 4.926610 10.764108 4.542942 42 H 6.489423 5.761336 8.250321 14.929341 6.365862 43 H 6.061406 5.212359 7.413743 14.637421 6.087065 44 H 3.281490 3.902381 3.765412 10.639948 4.106206 45 H 2.609658 4.194217 2.692449 8.935592 3.808061 46 H 5.622643 7.067054 2.926153 9.532380 6.707714 47 H 6.655161 7.842922 3.442555 10.482111 7.720816 48 H 5.889248 6.796279 4.133897 11.228955 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056512 4.643598 4.773665 3.904012 4.684169 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731198 8.840045 8.887350 8.883170 9.191983 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522857 6.303619 6.508272 6.130716 6.727517 22 C 9.478055 7.376858 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590088 7.509484 7.869125 24 C 8.703791 6.694696 6.549647 6.559682 6.806553 25 C 7.658328 5.494602 5.295485 5.201497 5.506314 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633793 2.525196 3.555856 3.570380 28 C 4.588015 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692175 4.707535 5.891271 34 H 4.685742 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922965 5.584515 5.823655 4.937167 5.689677 37 H 8.692461 6.476427 6.810670 6.305111 7.012924 38 H 10.300714 8.246720 8.533930 8.253624 8.808249 39 H 9.012201 7.143649 6.881381 7.027709 7.141124 40 H 7.121655 4.993638 4.564452 4.567913 4.731905 41 H 4.508356 3.890295 2.720843 3.782160 3.658523 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072751 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509879 12.909591 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432958 7.716136 32 H 7.052058 8.484788 7.715508 10.082915 8.017582 33 H 5.477829 7.192279 7.023133 11.447366 8.015568 34 H 2.482996 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471761 8.679160 8.599749 13.561363 9.809289 44 H 3.046475 4.663583 4.600955 9.540928 5.745938 45 H 2.627858 3.925939 3.451820 7.858070 4.312719 46 H 2.745333 4.785567 4.143140 8.473809 5.016511 47 H 2.699555 4.527740 4.395857 9.378616 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476085 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055815 9.006736 7.895915 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743997 9.499083 8.426174 29 C 10.820704 11.836550 11.702805 10.517657 9.367346 30 C 10.277197 11.386842 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930989 9.494553 9.221112 8.336537 7.697419 33 H 8.978467 10.029727 10.220509 9.389380 8.261634 34 H 5.155900 6.033407 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438743 42 H 11.895458 12.902697 12.743287 11.538723 10.407947 43 H 10.986014 12.145943 12.257740 11.220821 9.958774 44 H 6.703892 7.875573 8.210796 7.454178 6.206345 45 H 5.301624 6.350086 6.570050 5.804433 4.638522 46 H 6.367076 7.341721 7.213411 6.059458 4.839747 47 H 6.751952 7.895614 8.041567 7.077729 5.777278 48 H 7.782843 8.869984 8.853401 7.735750 6.466126 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156686 5.741472 6.295193 6.289734 33 H 3.372170 4.275045 4.701537 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321539 9.153175 10.512201 11.130712 10.464721 38 H 10.034548 10.649936 12.032414 12.830717 12.332768 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859786 6.114920 7.462972 8.459452 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330557 8.029705 5.263594 5.198597 37 H 9.090257 9.370245 9.046088 5.700998 6.825397 38 H 10.980993 10.308090 10.831918 7.061995 8.935436 39 H 9.390427 8.351498 9.764902 4.975082 8.040532 40 H 7.078882 7.175774 7.736586 2.709686 5.586505 41 H 3.358034 5.072409 4.972009 3.152422 4.414308 42 H 3.376654 6.981760 5.190678 6.903740 5.944637 43 H 2.129093 6.970819 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253967 46 H 4.352684 7.436745 6.379494 2.562868 3.053879 47 H 4.501121 8.583171 6.690105 3.850252 2.510663 48 H 3.199863 7.605606 5.764101 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846381 10.143849 7.368283 5.441928 42 H 10.992161 12.208866 13.901601 11.584581 9.481006 43 H 9.604302 11.088615 13.058011 11.499171 9.193480 44 H 5.524527 6.708741 8.680316 7.995857 5.790287 45 H 4.823569 5.486679 7.197595 6.331336 4.286124 46 H 5.803039 6.808355 8.363367 6.283014 3.964162 47 H 5.430686 6.943134 8.821890 7.489608 5.120654 48 H 6.718794 8.075274 9.859772 7.988837 5.621859 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318897 5.105521 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458740425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060334729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2360 573. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000082 0.000003439 0.000001008 2 9 0.000002067 0.000003003 0.000001365 3 9 -0.000001151 -0.000000817 -0.000000481 4 8 -0.000000552 -0.000000738 -0.000000331 5 7 0.000002991 -0.000000785 0.000000535 6 7 0.000002907 -0.000002300 -0.000000016 7 7 0.000004779 -0.000001798 0.000000558 8 7 -0.000001021 0.000000634 -0.000000024 9 7 -0.000003004 -0.000005486 -0.000002328 10 6 0.000003973 -0.000002872 0.000000053 11 6 0.000004178 -0.000000470 0.000000759 12 6 0.000002021 0.000000432 0.000000575 13 6 0.000000253 0.000000621 0.000000279 14 6 -0.000000586 0.000002139 0.000000465 15 6 -0.000002351 0.000002357 0.000000161 16 6 -0.000000622 0.000001948 0.000000458 17 6 -0.000000419 0.000002224 0.000000551 18 6 -0.000000918 0.000000785 -0.000000002 19 6 -0.000002500 -0.000004512 -0.000001773 20 6 -0.000001375 -0.000000558 -0.000000464 21 6 -0.000001013 -0.000000575 -0.000000456 22 6 -0.000001544 -0.000001807 -0.000000833 23 6 -0.000002247 -0.000003092 -0.000001465 24 6 -0.000002555 -0.000003076 -0.000001636 25 6 -0.000002169 -0.000001813 -0.000001029 26 6 0.000000390 0.000000860 0.000000349 27 6 -0.000000418 -0.000000111 -0.000000122 28 6 -0.000000311 0.000000138 -0.000000101 29 6 0.000000518 0.000001309 0.000000532 30 6 0.000001329 0.000002294 0.000000989 31 6 0.000001221 0.000002079 0.000000853 32 1 0.000004197 -0.000004160 -0.000000258 33 1 0.000004459 0.000000744 0.000001229 34 1 -0.000000811 -0.000000739 -0.000000418 35 1 0.000000057 0.000003152 0.000000942 36 1 -0.000000290 0.000002603 0.000000704 37 1 -0.000000376 0.000000355 0.000000018 38 1 -0.000001136 -0.000001895 -0.000000797 39 1 -0.000003134 -0.000004084 -0.000001910 40 1 -0.000002415 -0.000001800 -0.000001064 41 1 -0.000001104 -0.000001044 -0.000000546 42 1 0.000000561 0.000001457 0.000000558 43 1 0.000002030 0.000003231 0.000001421 44 1 0.000002586 0.000001509 0.000001042 45 1 0.000001879 -0.000000053 0.000000414 46 1 -0.000002989 0.000001314 -0.000000298 47 1 -0.000002956 0.000003397 0.000000324 48 1 -0.000002344 0.000002565 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005486 RMS 0.000001875 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 0.000000027 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= 1.00D-11 DEPred=-2.35D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.65322438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.340101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099863 6.702097 2 9 0 -1.709376 11.024737 3.033170 3 9 0 2.316058 9.186776 -0.079993 4 8 0 1.179738 8.318085 4.482429 5 7 0 1.080710 11.283627 4.984208 6 7 0 2.361039 11.070255 5.349751 7 7 0 2.169850 13.016219 4.216797 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571148 4.011284 12.033593 10 6 0 2.970062 12.136255 4.868207 11 6 0 0.988183 12.440470 4.307622 12 6 0 0.046257 10.312494 5.238148 13 6 0 0.063992 9.133629 4.235433 14 6 0 -1.255438 8.315256 4.392888 15 6 0 -1.255313 7.085040 3.484855 16 6 0 -1.424479 7.891941 5.821396 17 6 0 -2.169782 7.374168 8.069795 18 6 0 -0.875845 7.028303 7.794874 19 6 0 2.817523 4.523214 11.316906 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202968 6.285375 10.081254 22 6 0 0.691533 5.673586 10.937463 23 6 0 1.888498 5.153215 10.435192 24 6 0 2.174744 5.253178 9.071232 25 6 0 1.270537 5.864673 8.222984 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219090 9.180644 1.990405 28 6 0 1.312088 9.638366 0.689195 29 6 0 0.412583 10.539314 0.150874 30 6 0 -0.617437 11.000285 0.958841 31 6 0 -0.707424 10.540672 2.257234 32 1 0 4.028793 12.286932 4.998432 33 1 0 0.053852 12.812388 3.921299 34 1 0 1.008405 7.866720 5.325728 35 1 0 -2.084545 8.968632 4.122037 36 1 0 -2.727050 7.230059 8.978990 37 1 0 -1.115722 6.699198 10.485768 38 1 0 0.474561 5.601401 11.993171 39 1 0 3.099640 4.850626 8.684541 40 1 0 1.485444 5.937105 7.167374 41 1 0 1.940667 8.479216 2.377258 42 1 0 0.521430 10.872226 -0.870351 43 1 0 -1.345856 11.710553 0.596866 44 1 0 -0.908401 10.830190 5.203838 45 1 0 0.195524 9.918149 6.240521 46 1 0 -0.401508 6.452383 3.719482 47 1 0 -2.168078 6.508985 3.625467 48 1 0 -1.191296 7.382881 2.439841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379990 3.414404 5.618629 3.009324 0.000000 6 N 6.192319 4.683685 5.747315 3.118037 1.348478 7 N 7.487613 4.518338 5.757466 4.808674 2.185640 8 N 2.551289 5.224854 7.397063 2.801742 4.519871 9 N 9.329232 12.572990 13.232533 9.015955 10.429913 10 C 7.357248 5.147813 5.797571 4.234679 2.076074 11 C 6.301019 3.302325 5.621471 4.130534 1.343359 12 C 3.965762 2.907141 5.890829 2.415276 1.441415 13 C 3.993289 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065318 5.789800 2.436823 3.823411 15 C 3.753658 3.991417 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237485 9.477729 4.997945 5.947303 18 C 2.538716 6.272167 8.767028 4.106245 5.462210 19 C 8.172784 11.462238 12.324349 7.987081 9.424584 20 C 3.975968 7.545820 9.497674 4.781323 6.237382 21 C 4.689599 8.625909 10.863451 6.114788 7.253291 22 C 6.060855 9.842613 11.677582 6.992795 8.189339 23 C 6.749917 10.109866 11.270382 6.778947 8.243040 24 C 6.283562 9.211703 9.961831 5.607210 7.366614 25 C 4.971299 7.901918 9.003827 4.474285 6.315914 26 C 5.201630 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661222 28 C 7.501670 4.067615 1.342959 4.018618 4.605167 29 C 7.736381 3.611922 2.346460 4.927956 4.935738 30 C 6.827423 2.344307 3.601858 4.779091 4.378077 31 C 5.525185 1.356578 4.054270 3.667802 3.344517 32 H 8.274111 6.195319 6.191513 4.912751 3.114164 33 H 6.218838 2.663352 5.854312 4.667038 2.126340 34 H 4.151498 4.755547 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126571 10.551154 6.055234 6.847535 37 H 4.412086 8.637356 11.384220 6.627972 7.490559 38 H 6.755336 10.698774 12.728209 8.018036 9.043267 39 H 7.106300 9.653200 9.809855 5.776421 7.691037 40 H 4.913041 7.292634 7.985900 3.601590 5.789242 41 H 6.503328 4.498079 2.584500 2.244264 3.924339 42 H 8.760330 4.498581 2.585748 5.967349 5.895583 43 H 7.261576 2.556965 4.498578 5.743262 5.031824 44 H 3.697474 2.321897 6.404437 3.345359 2.051927 45 H 3.620752 3.891051 6.706748 2.572892 2.055823 46 H 4.226038 4.804994 5.412770 2.561888 5.209359 47 H 3.540372 4.577470 6.403786 3.900653 5.932790 48 H 4.648137 3.726065 4.680291 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682916 0.000000 9 N 9.796283 12.006447 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849848 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289166 9.915048 3.465775 13 C 3.204473 4.416955 2.956871 9.967440 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695417 6.888133 3.133918 10.287061 6.729207 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448879 8.093870 2.300771 7.744608 7.703612 18 C 5.726554 7.611441 1.376269 6.844332 7.031895 19 C 8.870122 11.088830 6.465763 1.159165 9.978345 20 C 6.204459 8.280987 2.455567 5.378260 7.499944 21 C 7.201134 9.237228 3.728506 4.819447 8.454394 22 C 7.945679 10.063152 4.866928 3.500990 9.153887 23 C 7.816416 10.028680 5.071022 2.586543 8.995773 24 C 6.908148 9.155893 4.228953 3.502546 8.103993 25 C 6.045059 8.246387 2.849688 4.821680 7.312704 26 C 3.639760 4.166814 4.413384 11.320061 4.272206 27 C 4.019936 4.535681 5.173058 11.537768 4.481437 28 C 4.987122 4.958793 6.515455 12.863234 5.143196 29 C 5.577338 5.074917 7.181751 13.920873 5.598584 30 C 5.306252 4.737852 6.659902 13.749201 5.426207 31 C 4.388575 4.271643 5.337408 12.510647 4.784033 32 H 2.094071 2.144407 6.871436 10.871489 1.077299 33 H 3.224688 2.146233 6.090835 12.475581 3.139757 34 H 3.477474 5.394073 1.976845 8.150306 4.720842 35 H 5.068266 5.872973 3.315121 10.915809 6.011627 36 H 7.335335 8.951970 3.340207 7.704441 8.568920 37 H 7.587666 9.486819 4.073721 5.620266 8.821123 38 H 8.809211 10.877754 5.824966 3.481229 9.984836 39 H 7.095783 9.354258 4.862769 3.484675 8.225666 40 H 5.515401 7.699881 2.492520 5.633741 6.776409 41 H 3.965591 4.901105 4.926605 10.764093 4.542952 42 H 6.489456 5.761343 8.250319 14.929335 6.365894 43 H 6.061433 5.212376 7.413746 14.637431 6.087095 44 H 3.281488 3.902384 3.765434 10.639990 4.106206 45 H 2.609651 4.194217 2.692468 8.935635 3.808057 46 H 5.622649 7.067047 2.926129 9.532334 6.707716 47 H 6.655166 7.842919 3.442537 10.482070 7.720819 48 H 5.889260 6.796276 4.133882 11.228918 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434317 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864371 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643578 4.773655 3.904013 4.684178 18 C 6.702766 4.262984 4.240909 3.657028 4.327064 19 C 10.731239 8.840078 8.887358 8.883165 9.191951 20 C 7.543074 5.242816 5.253158 4.913390 5.438825 21 C 8.522844 6.303608 6.508260 6.130711 6.727509 22 C 9.478054 7.376858 7.568548 7.321242 7.830950 23 C 9.563564 7.551243 7.590094 7.509479 7.869096 24 C 8.703854 6.694749 6.549666 6.559678 6.806513 25 C 7.658387 5.494653 5.295506 5.201494 5.506276 26 C 3.282493 2.527400 1.516877 2.515965 3.004962 27 C 4.006155 3.633794 2.525196 3.555856 3.570380 28 C 4.587997 4.769671 3.793193 4.696824 4.574576 29 C 4.606980 5.105487 4.333715 5.071825 5.082255 30 C 3.983275 4.384749 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638071 7.567852 33 H 1.077284 2.825530 3.692160 4.707529 5.891258 34 H 4.685737 2.629678 1.919822 2.489249 3.020639 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922943 5.584491 5.823644 4.937168 5.689689 37 H 8.692417 6.476389 6.810644 6.305105 7.012927 38 H 10.300696 8.246707 8.533915 8.253618 8.808240 39 H 9.012292 7.143722 6.881412 7.027706 7.141075 40 H 7.121742 4.993716 4.564490 4.567910 4.731854 41 H 4.508333 3.890295 2.720842 3.782159 3.658522 42 H 5.430345 6.152467 5.413039 6.115311 6.038825 43 H 4.444123 5.043218 4.676257 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843994 4.210123 46 H 6.175300 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815319 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397989 26 C 3.835226 6.192233 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535533 10.546576 7.370381 28 C 6.072749 8.468959 7.879731 11.890305 8.746476 29 C 6.522131 8.910447 8.509875 12.909588 9.522332 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559769 11.432967 7.716140 32 H 7.052049 8.484743 7.715487 10.082936 8.017573 33 H 5.477830 7.192274 7.023145 11.447414 8.015592 34 H 2.482991 4.227692 3.217145 7.095502 3.813915 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675846 4.581718 2.143747 41 H 4.850895 7.107876 6.276022 9.815097 6.929818 42 H 7.579454 9.970217 9.581975 13.932380 10.590942 43 H 6.471761 8.679156 8.599750 13.561372 9.809292 44 H 3.046477 4.663570 4.600965 9.540968 5.745960 45 H 2.627850 3.925908 3.451819 7.858110 4.312736 46 H 2.745330 4.785572 4.143127 8.473765 5.016485 47 H 2.699557 4.527758 4.395852 9.378578 5.559717 48 H 3.427598 5.714358 5.376022 10.151384 6.476068 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710148 9.624325 9.379910 8.153305 7.059982 28 C 10.087057 11.005979 10.743988 9.499084 8.426177 29 C 10.820691 11.836538 11.702802 10.517663 9.367353 30 C 10.277188 11.386836 11.413552 10.326491 9.094324 31 C 8.920613 10.049478 10.131264 9.093683 7.833740 32 H 8.930934 9.494511 9.221125 8.336600 7.697475 33 H 8.978469 10.029740 10.220550 9.389444 8.261692 34 H 5.155881 6.033392 5.851862 4.713783 3.531430 35 H 6.800917 8.063125 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292145 9.094449 8.717528 7.434474 6.438744 42 H 11.895444 12.902684 12.743282 11.538727 10.407952 43 H 10.986008 12.145941 12.257747 11.220838 9.958790 44 H 6.703892 7.875584 8.210832 7.454233 6.206398 45 H 5.301611 6.350087 6.570085 5.804498 4.638586 46 H 6.367060 7.341697 7.213371 6.059405 4.839697 47 H 6.751951 7.895603 8.041534 7.077677 5.777229 48 H 7.782834 8.869967 8.853370 7.735710 6.466090 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156882 5.156713 5.741509 6.295234 6.289770 33 H 3.372142 4.275008 4.701497 4.417200 3.537019 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235221 8.259366 9.530755 9.937006 9.109768 37 H 8.321515 9.153148 10.512175 11.130689 10.464702 38 H 10.034531 10.649913 12.032391 12.830699 12.332756 39 H 8.115953 8.191275 9.489118 10.602118 10.550896 40 H 5.859814 6.114940 7.462988 8.459469 8.282740 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125093 5.452346 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744158 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363594 5.229075 0.000000 35 H 2.800939 7.010855 4.403123 3.497059 0.000000 36 H 7.760223 9.330500 8.029698 5.263581 5.198601 37 H 9.090237 9.370148 9.046063 5.700968 6.825396 38 H 10.980983 10.308020 10.831918 7.061973 8.935437 39 H 9.390455 8.351609 9.764986 4.975109 8.040534 40 H 7.078911 7.175879 7.736664 2.709731 5.586507 41 H 3.358034 5.072429 4.971973 3.152418 4.414308 42 H 3.376654 6.981805 5.190642 6.903738 5.944637 43 H 2.129093 6.970857 3.771615 6.532972 4.526656 44 H 2.967606 5.151716 2.549499 3.531453 2.453366 45 H 4.131517 4.674171 3.711533 2.388720 3.253963 46 H 4.352685 7.436750 6.379479 2.562856 3.053879 47 H 4.501119 8.583176 6.690095 3.850243 2.510662 48 H 3.199863 7.605619 5.764083 3.660755 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941954 2.467359 0.000000 41 H 8.181127 8.846350 10.143820 7.368291 5.441945 42 H 10.992157 12.208843 13.901582 11.584592 9.481020 43 H 9.604297 11.088599 13.058002 11.499196 9.193505 44 H 5.524510 6.708716 8.680315 7.995928 5.790358 45 H 4.823534 5.486632 7.197580 6.331423 4.286218 46 H 5.803047 6.808351 8.363348 6.282950 3.964095 47 H 5.430709 6.943152 8.821889 7.489541 5.120583 48 H 6.718807 8.075275 9.859760 7.988787 5.621812 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187962 4.650317 4.327080 47 H 4.724576 6.817896 6.074930 4.769785 4.903827 48 H 3.318894 5.105519 4.706292 4.427601 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458524147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060118410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2390 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2226 272. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000104 0.000003328 0.000000925 2 9 0.000002046 0.000003045 0.000001354 3 9 -0.000001059 -0.000000846 -0.000000540 4 8 -0.000000720 -0.000000660 -0.000000399 5 7 0.000003361 -0.000000721 0.000000206 6 7 0.000002841 -0.000002196 0.000000145 7 7 0.000004913 -0.000001738 0.000000454 8 7 -0.000001127 0.000000686 0.000000052 9 7 -0.000003007 -0.000005458 -0.000002295 10 6 0.000003978 -0.000003149 0.000000026 11 6 0.000003980 -0.000000196 0.000001185 12 6 0.000001920 0.000000216 0.000000541 13 6 0.000000442 0.000000625 0.000000154 14 6 -0.000000737 0.000002015 0.000000510 15 6 -0.000002260 0.000002398 0.000000184 16 6 -0.000000393 0.000001974 0.000000365 17 6 -0.000000422 0.000002210 0.000000578 18 6 -0.000000915 0.000000753 -0.000000066 19 6 -0.000002567 -0.000004486 -0.000001891 20 6 -0.000001309 -0.000000573 -0.000000477 21 6 -0.000001010 -0.000000621 -0.000000494 22 6 -0.000001283 -0.000001944 -0.000000871 23 6 -0.000002336 -0.000003039 -0.000001506 24 6 -0.000002478 -0.000003140 -0.000001343 25 6 -0.000002276 -0.000001722 -0.000000975 26 6 0.000000331 0.000000876 0.000000377 27 6 -0.000000414 -0.000000045 -0.000000248 28 6 -0.000000434 0.000000120 0.000000193 29 6 0.000000511 0.000001325 0.000000475 30 6 0.000001395 0.000002284 0.000000849 31 6 0.000001292 0.000002008 0.000001031 32 1 0.000004188 -0.000004131 -0.000000294 33 1 0.000004359 0.000000636 0.000001190 34 1 -0.000000789 -0.000000768 -0.000000351 35 1 0.000000066 0.000003199 0.000000954 36 1 -0.000000304 0.000002669 0.000000689 37 1 -0.000000425 0.000000343 0.000000014 38 1 -0.000001139 -0.000001904 -0.000000853 39 1 -0.000003184 -0.000004037 -0.000001894 40 1 -0.000002412 -0.000001769 -0.000001086 41 1 -0.000001091 -0.000001064 -0.000000599 42 1 0.000000534 0.000001468 0.000000579 43 1 0.000002032 0.000003244 0.000001414 44 1 0.000002556 0.000001527 0.000001010 45 1 0.000001881 0.000000008 0.000000443 46 1 -0.000003026 0.000001307 -0.000000297 47 1 -0.000003008 0.000003339 0.000000312 48 1 -0.000002394 0.000002605 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000051 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= -3.68D-11 DEPred=-1.34D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.68692640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38790 0.61210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 -0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 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0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000024 0.000004 NO Predicted change in Energy=-2.065846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186774 -0.080003 4 8 0 1.179734 8.318069 4.482418 5 7 0 1.080724 11.283614 4.984206 6 7 0 2.361058 11.070230 5.349727 7 7 0 2.169863 13.016209 4.216801 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571155 4.011322 12.033611 10 6 0 2.970080 12.136232 4.868187 11 6 0 0.988193 12.440466 4.307637 12 6 0 0.046270 10.312484 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255329 7.085045 3.484848 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817529 4.523243 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285351 10.081250 22 6 0 0.691517 5.673571 10.937463 23 6 0 1.888501 5.153234 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990398 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958849 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286902 4.998397 33 1 0 0.053859 12.812394 3.921333 34 1 0 1.008404 7.866709 5.325720 35 1 0 -2.084545 8.968641 4.122042 36 1 0 -2.727064 7.230027 8.978978 37 1 0 -1.115755 6.699147 10.485757 38 1 0 0.474532 5.601367 11.993167 39 1 0 3.099672 4.850696 8.684563 40 1 0 1.485473 5.937158 7.167388 41 1 0 1.940656 8.479205 2.377245 42 1 0 0.521424 10.872240 -0.870346 43 1 0 -1.345851 11.710572 0.596881 44 1 0 -0.908386 10.830184 5.203847 45 1 0 0.195541 9.918135 6.240521 46 1 0 -0.401527 6.452382 3.719468 47 1 0 -2.168097 6.508996 3.625462 48 1 0 -1.191316 7.382892 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618626 3.009328 0.000000 6 N 6.192347 4.683675 5.747295 3.118035 1.348478 7 N 7.487635 4.518329 5.757470 4.808683 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232545 9.015957 10.429890 10 C 7.357274 5.147802 5.797555 4.234681 2.076074 11 C 6.301038 3.302321 5.621484 4.130545 1.343359 12 C 3.965784 2.907140 5.890828 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767032 4.106249 5.462212 19 C 8.172784 11.462227 12.324360 7.987082 9.424562 20 C 3.975968 7.545814 9.497681 4.781326 6.237375 21 C 4.689598 8.625909 10.863463 6.114799 7.253303 22 C 6.060854 9.842610 11.677596 6.992805 8.189343 23 C 6.749917 10.109856 11.270393 6.778949 8.243022 24 C 6.283563 9.211688 9.961836 5.607202 7.366577 25 C 4.971301 7.901903 9.003829 4.474275 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274140 6.195306 6.191488 4.912752 3.114164 33 H 6.218851 2.663354 5.854339 4.667051 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847556 37 H 4.412084 8.637364 11.384236 6.627990 7.490590 38 H 6.755334 10.698775 12.728226 8.018050 9.043282 39 H 7.106302 9.653179 9.809855 5.776405 7.690984 40 H 4.913044 7.292614 7.985896 3.601566 5.789189 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620780 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540349 4.577471 6.403787 3.900652 5.932791 48 H 4.648123 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796266 12.006421 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849828 0.000000 11 C 2.201876 1.317602 5.759331 11.722323 2.081982 12 C 2.438211 3.586493 3.289156 9.915026 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133929 10.287083 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448905 8.093886 2.300771 7.744609 7.703635 18 C 5.726564 7.611443 1.376269 6.844333 7.031904 19 C 8.870106 11.088807 6.465764 1.159165 9.978328 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201159 9.237242 3.728507 4.819447 8.454418 22 C 7.945696 10.063158 4.866929 3.500990 9.153903 23 C 7.816405 10.028661 5.071023 2.586543 8.995761 24 C 6.908111 9.155854 4.228953 3.502546 8.103955 25 C 6.045025 8.246352 2.849688 4.821681 7.312670 26 C 3.639746 4.166816 4.413382 11.320060 4.272196 27 C 4.019919 4.535686 5.173060 11.537773 4.481426 28 C 4.987103 4.958795 6.515457 12.863240 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598566 30 C 5.306234 4.737845 6.659900 13.749197 5.426189 31 C 4.388560 4.271638 5.337406 12.510642 4.784019 32 H 2.094071 2.144407 6.871434 10.871473 1.077299 33 H 3.224688 2.146233 6.090825 12.475548 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011622 36 H 7.335366 8.951990 3.340207 7.704441 8.568949 37 H 7.587714 9.486853 4.073723 5.620266 8.821170 38 H 8.809241 10.877771 5.824968 3.481229 9.984867 39 H 7.095723 9.354200 4.862769 3.484676 8.225604 40 H 5.515340 7.699827 2.492519 5.633741 6.776349 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761339 8.250320 14.929339 6.365874 43 H 6.061416 5.212366 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765421 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935609 3.808060 46 H 5.622645 7.067052 2.926144 9.532363 6.707715 47 H 6.655163 7.842921 3.442549 10.482097 7.720817 48 H 5.889252 6.796278 4.133891 11.228942 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684172 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731213 8.840058 8.887353 8.883169 9.191972 20 C 7.543064 5.242807 5.253157 4.913392 5.438836 21 C 8.522849 6.303613 6.508267 6.130714 6.727514 22 C 9.478053 7.376857 7.568552 7.321245 7.830960 23 C 9.563543 7.551225 7.590091 7.509482 7.869114 24 C 8.703816 6.694718 6.549655 6.559681 6.806538 25 C 7.658352 5.494622 5.295494 5.201496 5.506299 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769669 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567847 33 H 1.077284 2.825530 3.692170 4.707533 5.891266 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922956 5.584506 5.823651 4.937167 5.689682 37 H 8.692441 6.476410 6.810658 6.305109 7.012926 38 H 10.300704 8.246713 8.533924 8.253622 8.808247 39 H 9.012238 7.143679 6.881394 7.027708 7.141105 40 H 7.121691 4.993670 4.564468 4.567913 4.731886 41 H 4.508347 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522132 8.910450 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716138 32 H 7.052054 8.484770 7.715499 10.082923 8.017578 33 H 5.477829 7.192277 7.023137 11.447384 8.015576 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663578 4.600959 9.540944 5.745947 45 H 2.627854 3.925927 3.451819 7.858085 4.312725 46 H 2.745332 4.785570 4.143136 8.473793 5.016502 47 H 2.699556 4.527747 4.395856 9.378603 5.559730 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710159 9.624335 9.379915 8.153303 7.059980 28 C 10.087068 11.005990 10.743994 9.499084 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386839 11.413550 10.326483 9.094317 31 C 8.920617 10.049480 10.131259 9.093673 7.833730 32 H 8.930965 9.494535 9.221117 8.336563 7.697442 33 H 8.978465 10.029730 10.220524 9.389406 8.261657 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094463 8.717537 7.434476 6.438744 42 H 11.895452 12.902692 12.743286 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703891 7.875576 8.210810 7.454200 6.206366 45 H 5.301617 6.350085 6.570064 5.804459 4.638548 46 H 6.367071 7.341713 7.213396 6.059438 4.839728 47 H 6.751953 7.895612 8.041555 7.077709 5.777259 48 H 7.782840 8.869978 8.853390 7.735735 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156696 5.741485 6.295208 6.289747 33 H 3.372159 4.275031 4.701522 4.417223 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321529 9.153164 10.512190 11.130702 10.464712 38 H 10.034541 10.649927 12.032404 12.830709 12.332762 39 H 8.115939 8.191268 9.489113 10.602111 10.550884 40 H 5.859798 6.114930 7.462980 8.459460 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744141 0.000000 33 H 2.917093 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760227 9.330535 8.029702 5.263589 5.198598 37 H 9.090248 9.370204 9.046074 5.700986 6.825396 38 H 10.980988 10.308060 10.831915 7.061985 8.935436 39 H 9.390439 8.351544 9.764936 4.975094 8.040533 40 H 7.078895 7.175818 7.736619 2.709705 5.586506 41 H 3.358034 5.072416 4.971995 3.152420 4.414308 42 H 3.376654 6.981776 5.190665 6.903739 5.944637 43 H 2.129093 6.970834 3.771628 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379489 2.562864 3.053879 47 H 4.501120 8.583173 6.690101 3.850249 2.510662 48 H 3.199863 7.605610 5.764094 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846369 10.143837 7.368287 5.441936 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088607 13.058006 11.499182 9.193491 44 H 5.524520 6.708729 8.680314 7.995886 5.790316 45 H 4.823555 5.486658 7.197587 6.331371 4.286163 46 H 5.803042 6.808355 8.363361 6.282990 3.964137 47 H 5.430695 6.943142 8.821891 7.489583 5.120626 48 H 6.718799 8.075275 9.859768 7.988818 5.621841 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817897 6.074932 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458471036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060065332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3096 785. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2732 374. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000016 0.000003405 0.000000979 2 9 0.000002095 0.000002999 0.000001335 3 9 -0.000001075 -0.000000844 -0.000000535 4 8 -0.000000597 -0.000000707 -0.000000344 5 7 0.000002987 -0.000000696 0.000000394 6 7 0.000002864 -0.000002319 0.000000064 7 7 0.000004767 -0.000001820 0.000000532 8 7 -0.000001028 0.000000657 -0.000000129 9 7 -0.000002930 -0.000005540 -0.000002252 10 6 0.000004044 -0.000002849 0.000000037 11 6 0.000004142 -0.000000490 0.000000871 12 6 0.000001992 0.000000374 0.000000566 13 6 0.000000294 0.000000692 0.000000202 14 6 -0.000000622 0.000002111 0.000000521 15 6 -0.000002341 0.000002368 0.000000156 16 6 -0.000000670 0.000001989 0.000000363 17 6 -0.000000462 0.000002237 0.000000546 18 6 -0.000000991 0.000000767 0.000000130 19 6 -0.000002890 -0.000004245 -0.000002156 20 6 -0.000001338 -0.000000557 -0.000000485 21 6 -0.000000972 -0.000000621 -0.000000333 22 6 -0.000001244 -0.000001932 -0.000000928 23 6 -0.000002171 -0.000003152 -0.000001355 24 6 -0.000002576 -0.000003137 -0.000001305 25 6 -0.000002087 -0.000001858 -0.000001001 26 6 0.000000319 0.000000925 0.000000319 27 6 -0.000000476 -0.000000077 -0.000000068 28 6 -0.000000357 0.000000137 -0.000000017 29 6 0.000000496 0.000001340 0.000000489 30 6 0.000001311 0.000002275 0.000001044 31 6 0.000001322 0.000001984 0.000000913 32 1 0.000004204 -0.000004153 -0.000000256 33 1 0.000004474 0.000000701 0.000001229 34 1 -0.000000790 -0.000000758 -0.000000395 35 1 0.000000078 0.000003138 0.000000959 36 1 -0.000000292 0.000002626 0.000000710 37 1 -0.000000406 0.000000381 0.000000012 38 1 -0.000001151 -0.000001861 -0.000000873 39 1 -0.000003204 -0.000004060 -0.000001927 40 1 -0.000002425 -0.000001796 -0.000001109 41 1 -0.000001087 -0.000001048 -0.000000568 42 1 0.000000558 0.000001460 0.000000551 43 1 0.000002029 0.000003230 0.000001409 44 1 0.000002620 0.000001496 0.000001038 45 1 0.000001885 -0.000000030 0.000000409 46 1 -0.000003001 0.000001313 -0.000000300 47 1 -0.000002958 0.000003380 0.000000318 48 1 -0.000002359 0.000002564 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005540 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000049 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= -3.18D-12 DEPred=-2.07D-11 R= 1.54D-01 Trust test= 1.54D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.40001997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50716 0.49284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 0.00000 -0.00000 0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 -0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.191676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099849 6.702091 2 9 0 -1.709372 11.024741 3.033177 3 9 0 2.316052 9.186777 -0.079998 4 8 0 1.179736 8.318076 4.482423 5 7 0 1.080717 11.283620 4.984207 6 7 0 2.361049 11.070241 5.349738 7 7 0 2.169856 13.016215 4.216801 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571151 4.011304 12.033603 10 6 0 2.970071 12.136243 4.868197 11 6 0 0.988187 12.440469 4.307632 12 6 0 0.046264 10.312487 5.238149 13 6 0 0.063992 9.133625 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255321 7.085042 3.484851 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169787 7.374156 8.069790 18 6 0 -0.875847 7.028299 7.794872 19 6 0 2.817526 4.523230 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202976 6.285367 10.081253 22 6 0 0.691527 5.673582 10.937464 23 6 0 1.888499 5.153225 10.435197 24 6 0 2.174752 5.253197 9.071240 25 6 0 1.270544 5.864688 8.222989 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638368 0.689192 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028803 12.286917 4.998414 33 1 0 0.053854 12.812391 3.921319 34 1 0 1.008405 7.866713 5.325724 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230043 8.978983 37 1 0 -1.115736 6.699178 10.485763 38 1 0 0.474549 5.601391 11.993170 39 1 0 3.099653 4.850656 8.684552 40 1 0 1.485456 5.937126 7.167380 41 1 0 1.940662 8.479211 2.377251 42 1 0 0.521428 10.872235 -0.870348 43 1 0 -1.345854 11.710563 0.596874 44 1 0 -0.908394 10.830186 5.203843 45 1 0 0.195532 9.918141 6.240521 46 1 0 -0.401518 6.452381 3.719473 47 1 0 -2.168088 6.508990 3.625463 48 1 0 -1.191306 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414401 5.618627 3.009326 0.000000 6 N 6.192333 4.683679 5.747303 3.118036 1.348478 7 N 7.487623 4.518334 5.757469 4.808680 2.185640 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329232 12.572983 13.232540 9.015956 10.429900 10 C 7.357261 5.147807 5.797561 4.234681 2.076074 11 C 6.301028 3.302324 5.621479 4.130541 1.343359 12 C 3.965773 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997948 5.947311 18 C 2.538716 6.272165 8.767031 4.106247 5.462210 19 C 8.172784 11.462231 12.324356 7.987082 9.424572 20 C 3.975968 7.545817 9.497679 4.781325 6.237377 21 C 4.689598 8.625907 10.863457 6.114793 7.253294 22 C 6.060855 9.842610 11.677589 6.992800 8.189338 23 C 6.749917 10.109860 11.270388 6.778948 8.243030 24 C 6.283562 9.211696 9.961836 5.607208 7.366597 25 C 4.971300 7.901911 9.003830 4.474281 6.315898 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344514 32 H 8.274125 6.195312 6.191498 4.912752 3.114164 33 H 6.218843 2.663354 5.854328 4.667046 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847544 37 H 4.412085 8.637357 11.384227 6.627980 7.490569 38 H 6.755335 10.698772 12.728217 8.018042 9.043270 39 H 7.106301 9.653191 9.809858 5.776415 7.691013 40 H 4.913042 7.292626 7.985901 3.601581 5.789219 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697483 2.321897 6.404437 3.345359 2.051927 45 H 3.620766 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412771 2.561888 5.209360 47 H 3.540360 4.577470 6.403788 3.900653 5.932791 48 H 4.648130 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006433 7.607503 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759335 11.722335 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093877 2.300771 7.744608 7.703623 18 C 5.726558 7.611441 1.376269 6.844332 7.031899 19 C 8.870113 11.088817 6.465763 1.159165 9.978336 20 C 6.204460 8.280983 2.455568 5.378260 7.499943 21 C 7.201144 9.237231 3.728506 4.819447 8.454403 22 C 7.945685 10.063151 4.866928 3.500989 9.153892 23 C 7.816410 10.028669 5.071023 2.586543 8.995767 24 C 6.908132 9.155875 4.228953 3.502546 8.103976 25 C 6.045044 8.246371 2.849688 4.821680 7.312689 26 C 3.639752 4.166815 4.413383 11.320060 4.272200 27 C 4.019926 4.535684 5.173059 11.537771 4.481431 28 C 4.987111 4.958794 6.515457 12.863238 5.143187 29 C 5.577327 5.074916 7.181752 13.920875 5.598574 30 C 5.306242 4.737849 6.659901 13.749199 5.426197 31 C 4.388567 4.271640 5.337407 12.510644 4.784025 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090829 12.475562 3.139757 34 H 3.477472 5.394074 1.976846 8.150306 4.720841 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335350 8.951978 3.340207 7.704441 8.568934 37 H 7.587686 9.486830 4.073721 5.620266 8.821142 38 H 8.809222 10.877757 5.824967 3.481229 9.984847 39 H 7.095756 9.354233 4.862769 3.484676 8.225639 40 H 5.515374 7.699858 2.492520 5.633741 6.776383 41 H 3.965583 4.901110 4.926607 10.764099 4.542948 42 H 6.489444 5.761341 8.250320 14.929338 6.365883 43 H 6.061424 5.212371 7.413745 14.637428 6.087085 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622647 7.067050 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889256 6.796278 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731224 8.840066 8.887355 8.883167 9.191963 20 C 7.543068 5.242811 5.253157 4.913391 5.438831 21 C 8.522842 6.303608 6.508262 6.130713 6.727513 22 C 9.478050 7.376855 7.568549 7.321243 7.830957 23 C 9.563552 7.551233 7.590092 7.509480 7.869106 24 C 8.703836 6.694734 6.549662 6.559680 6.806526 25 C 7.658370 5.494639 5.295501 5.201496 5.506289 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588004 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891263 34 H 4.685739 2.629676 1.919822 2.489250 3.020642 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584497 5.823647 4.937168 5.689686 37 H 8.692422 6.476395 6.810649 6.305106 7.012928 38 H 10.300695 8.246707 8.533918 8.253620 8.808245 39 H 9.012268 7.143702 6.881405 7.027708 7.141091 40 H 7.121720 4.993696 4.564481 4.567912 4.731870 41 H 4.508342 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890309 8.746479 29 C 6.522131 8.910448 8.509876 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498132 6.778726 6.559769 11.432964 7.716138 32 H 7.052051 8.484756 7.715493 10.082930 8.017575 33 H 5.477829 7.192273 7.023139 11.447397 8.015582 34 H 2.482993 4.227696 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720946 2.721536 4.571226 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815103 6.929823 42 H 7.579455 9.970218 9.581976 13.932382 10.590943 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663572 4.600960 9.540954 5.745952 45 H 2.627852 3.925916 3.451818 7.858096 4.312729 46 H 2.745331 4.785572 4.143132 8.473781 5.016495 47 H 2.699557 4.527753 4.395855 9.378592 5.559725 48 H 3.427598 5.714356 5.376025 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895926 6.684615 27 C 8.710153 9.624330 9.379913 8.153306 7.059983 28 C 10.087062 11.005984 10.743992 9.499086 8.426178 29 C 10.820694 11.836541 11.702803 10.517663 9.367353 30 C 10.277189 11.386837 11.413551 10.326488 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930947 9.494521 9.221120 8.336584 7.697461 33 H 8.978462 10.029731 10.220535 9.389425 8.261675 34 H 5.155886 6.033396 5.851863 4.713780 3.531426 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717534 7.434477 6.438746 42 H 11.895448 12.902687 12.743284 11.538727 10.407953 43 H 10.986008 12.145940 12.257745 11.220834 9.958786 44 H 6.703889 7.875577 8.210819 7.454217 6.206383 45 H 5.301611 6.350083 6.570073 5.804479 4.638568 46 H 6.367067 7.341707 7.213385 6.059423 4.839714 47 H 6.751954 7.895610 8.041546 7.077694 5.777245 48 H 7.782838 8.869974 8.853381 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156875 5.156703 5.741495 6.295219 6.289757 33 H 3.372152 4.275022 4.701511 4.417214 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259369 9.530757 9.937008 9.109769 37 H 8.321520 9.153155 10.512181 11.130693 10.464705 38 H 10.034534 10.649919 12.032397 12.830702 12.332757 39 H 8.115948 8.191274 9.489118 10.602117 10.550892 40 H 5.859809 6.114938 7.462987 8.459467 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744148 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330517 8.029697 5.263585 5.198599 37 H 9.090240 9.370171 9.046062 5.700976 6.825395 38 H 10.980983 10.308036 10.831911 7.061978 8.935436 39 H 9.390449 8.351581 9.764963 4.975103 8.040535 40 H 7.078905 7.175853 7.736644 2.709721 5.586507 41 H 3.358034 5.072421 4.971986 3.152420 4.414308 42 H 3.376654 6.981788 5.190656 6.903739 5.944637 43 H 2.129093 6.970844 3.771623 6.532972 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388717 3.253964 46 H 4.352685 7.436749 6.379485 2.562861 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764090 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941953 2.467359 0.000000 41 H 8.181130 8.846359 10.143828 7.368292 5.441944 42 H 10.992158 12.208848 13.901586 11.584592 9.481019 43 H 9.604298 11.088600 13.058002 11.499191 9.193500 44 H 5.524513 6.708718 8.680311 7.995909 5.790339 45 H 4.823543 5.486641 7.197580 6.331399 4.286193 46 H 5.803045 6.808355 8.363357 6.282971 3.964117 47 H 5.430703 6.943150 8.821893 7.489563 5.120604 48 H 6.718803 8.075277 9.859765 7.988804 5.621827 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458741707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060335992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2401 2192. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000144 0.000003418 0.000000988 2 9 0.000002030 0.000003040 0.000001385 3 9 -0.000001139 -0.000000821 -0.000000488 4 8 -0.000000595 -0.000000706 -0.000000362 5 7 0.000003181 -0.000000779 0.000000443 6 7 0.000002936 -0.000002266 -0.000000005 7 7 0.000004837 -0.000001780 0.000000551 8 7 -0.000001068 0.000000653 0.000000048 9 7 -0.000003004 -0.000005473 -0.000002318 10 6 0.000003936 -0.000003008 0.000000079 11 6 0.000004073 -0.000000347 0.000000849 12 6 0.000001942 0.000000347 0.000000574 13 6 0.000000339 0.000000616 0.000000275 14 6 -0.000000619 0.000002091 0.000000481 15 6 -0.000002313 0.000002368 0.000000168 16 6 -0.000000494 0.000001904 0.000000493 17 6 -0.000000405 0.000002188 0.000000551 18 6 -0.000000902 0.000000807 -0.000000092 19 6 -0.000002568 -0.000004478 -0.000001847 20 6 -0.000001357 -0.000000549 -0.000000489 21 6 -0.000001031 -0.000000602 -0.000000441 22 6 -0.000001438 -0.000001863 -0.000000870 23 6 -0.000002218 -0.000003103 -0.000001453 24 6 -0.000002543 -0.000003086 -0.000001502 25 6 -0.000002175 -0.000001788 -0.000001024 26 6 0.000000405 0.000000838 0.000000381 27 6 -0.000000366 -0.000000109 -0.000000222 28 6 -0.000000381 0.000000139 0.000000019 29 6 0.000000554 0.000001289 0.000000508 30 6 0.000001376 0.000002301 0.000000883 31 6 0.000001210 0.000002088 0.000000909 32 1 0.000004195 -0.000004150 -0.000000280 33 1 0.000004399 0.000000722 0.000001218 34 1 -0.000000815 -0.000000747 -0.000000389 35 1 0.000000039 0.000003191 0.000000936 36 1 -0.000000307 0.000002633 0.000000700 37 1 -0.000000405 0.000000336 0.000000013 38 1 -0.000001158 -0.000001901 -0.000000816 39 1 -0.000003152 -0.000004049 -0.000001916 40 1 -0.000002411 -0.000001780 -0.000001064 41 1 -0.000001116 -0.000001040 -0.000000568 42 1 0.000000546 0.000001462 0.000000577 43 1 0.000002025 0.000003241 0.000001425 44 1 0.000002567 0.000001518 0.000001024 45 1 0.000001887 -0.000000039 0.000000422 46 1 -0.000003006 0.000001322 -0.000000295 47 1 -0.000002979 0.000003370 0.000000322 48 1 -0.000002366 0.000002580 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000025 Search for a local minimum. Step number 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= -1.05D-11 DEPred=-1.19D-11 R= 8.78D-01 Trust test= 8.78D-01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.07374764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 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0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.124001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901369 8.099817 6.702079 2 9 0 -1.709360 11.024755 3.033192 3 9 0 2.316034 9.186773 -0.080010 4 8 0 1.179730 8.318057 4.482410 5 7 0 1.080736 11.283604 4.984204 6 7 0 2.361072 11.070211 5.349710 7 7 0 2.169873 13.016202 4.216804 8 7 0 -0.477956 7.325379 6.511306 9 7 0 3.571160 4.011349 12.033625 10 6 0 2.970093 12.136214 4.868172 11 6 0 0.988201 12.440464 4.307649 12 6 0 0.046279 10.312476 5.238152 13 6 0 0.063993 9.133617 4.235429 14 6 0 -1.255444 8.315258 4.392887 15 6 0 -1.255342 7.085050 3.484843 16 6 0 -1.424483 7.891934 5.821392 17 6 0 -2.169800 7.374126 8.069779 18 6 0 -0.875852 7.028290 7.794869 19 6 0 2.817532 4.523265 11.316930 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203001 6.285333 10.081247 22 6 0 0.691505 5.673560 10.937463 23 6 0 1.888503 5.153248 10.435208 24 6 0 2.174776 5.253254 9.071258 25 6 0 1.270565 5.864734 8.223003 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990393 28 6 0 1.312073 9.638368 0.689187 29 6 0 0.412575 10.539331 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707419 10.540686 2.257246 32 1 0 4.028829 12.286879 4.998371 33 1 0 0.053864 12.812398 3.921358 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084546 8.968647 4.122047 36 1 0 -2.727074 7.230003 8.978968 37 1 0 -1.115781 6.699107 10.485749 38 1 0 0.474511 5.601341 11.993164 39 1 0 3.099697 4.850749 8.684579 40 1 0 1.485495 5.937198 7.167399 41 1 0 1.940649 8.479196 2.377235 42 1 0 0.521420 10.872250 -0.870343 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908375 10.830180 5.203854 45 1 0 0.195553 9.918125 6.240521 46 1 0 -0.401541 6.452381 3.719456 47 1 0 -2.168112 6.509004 3.625459 48 1 0 -1.191333 7.382901 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841165 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215839 4.781374 0.000000 5 N 5.380032 3.414394 5.618624 3.009330 0.000000 6 N 6.192369 4.683668 5.747280 3.118033 1.348478 7 N 7.487652 4.518324 5.757473 4.808690 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519857 9 N 9.329232 12.572969 13.232555 9.015958 10.429872 10 C 7.357295 5.147794 5.797543 4.234683 2.076074 11 C 6.301053 3.302319 5.621494 4.130553 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441416 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823411 15 C 3.753633 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298887 17 C 1.712432 6.237492 9.477734 4.997956 5.947333 18 C 2.538716 6.272164 8.767036 4.106252 5.462213 19 C 8.172785 11.462219 12.324369 7.987084 9.424546 20 C 3.975968 7.545811 9.497686 4.781328 6.237370 21 C 4.689597 8.625910 10.863473 6.114809 7.253312 22 C 6.060854 9.842609 11.677606 6.992813 8.189346 23 C 6.749918 10.109849 11.270400 6.778951 8.243009 24 C 6.283564 9.211676 9.961839 5.607197 7.366550 25 C 4.971302 7.901893 9.003831 4.474268 6.315854 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614410 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935728 30 C 6.827432 2.344307 3.601858 4.779091 4.378067 31 C 5.525197 1.356578 4.054270 3.667802 3.344507 32 H 8.274162 6.195297 6.191468 4.912752 3.114164 33 H 6.218861 2.663356 5.854358 4.667061 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434690 35 H 2.842293 2.356682 6.088511 3.347929 4.015140 36 H 2.443599 7.126579 10.551160 6.055246 6.847571 37 H 4.412083 8.637371 11.384248 6.628005 7.490614 38 H 6.755333 10.698776 12.728239 8.018061 9.043293 39 H 7.106303 9.653164 9.809856 5.776394 7.690944 40 H 4.913046 7.292600 7.985893 3.601548 5.789148 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895573 43 H 7.261585 2.556965 4.498578 5.743262 5.031812 44 H 3.697510 2.321898 6.404438 3.345359 2.051926 45 H 3.620802 3.891052 6.706745 2.572892 2.055824 46 H 4.226017 4.804992 5.412768 2.561887 5.209361 47 H 3.540331 4.577471 6.403789 3.900652 5.932791 48 H 4.648112 3.726062 4.680297 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840781 6.682904 0.000000 9 N 9.796252 12.006401 7.607505 0.000000 10 C 1.318768 1.356101 6.142726 10.849812 0.000000 11 C 2.201876 1.317602 5.759324 11.722301 2.081982 12 C 2.438211 3.586494 3.289148 9.915010 3.465775 13 C 3.204464 4.416961 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010026 5.716710 15 C 5.695410 6.888137 3.133938 10.287100 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183433 17 C 6.448924 8.093899 2.300771 7.744608 7.703653 18 C 5.726571 7.611445 1.376269 6.844333 7.031910 19 C 8.870095 11.088789 6.465765 1.159165 9.978315 20 C 6.204462 8.280977 2.455568 5.378261 7.499944 21 C 7.201179 9.237252 3.728508 4.819447 8.454437 22 C 7.945709 10.063162 4.866930 3.500989 9.153916 23 C 7.816397 10.028647 5.071024 2.586543 8.995752 24 C 6.908083 9.155824 4.228953 3.502546 8.103925 25 C 6.044999 8.246326 2.849687 4.821681 7.312644 26 C 3.639737 4.166817 4.413382 11.320059 4.272189 27 C 4.019907 4.535689 5.173061 11.537778 4.481418 28 C 4.987088 4.958796 6.515459 12.863246 5.143168 29 C 5.577304 5.074912 7.181752 13.920878 5.598552 30 C 5.306221 4.737840 6.659900 13.749195 5.426176 31 C 4.388550 4.271634 5.337404 12.510638 4.784009 32 H 2.094071 2.144406 6.871432 10.871460 1.077299 33 H 3.224688 2.146234 6.090816 12.475524 3.139757 34 H 3.477466 5.394077 1.976846 8.150307 4.720840 35 H 5.068259 5.872969 3.315120 10.915808 6.011619 36 H 7.335390 8.952005 3.340207 7.704441 8.568972 37 H 7.587750 9.486880 4.073725 5.620265 8.821207 38 H 8.809264 10.877785 5.824969 3.481228 9.984890 39 H 7.095677 9.354155 4.862769 3.484677 8.225556 40 H 5.515293 7.699785 2.492518 5.633741 6.776303 41 H 3.965567 4.901120 4.926610 10.764111 4.542940 42 H 6.489420 5.761336 8.250321 14.929343 6.365859 43 H 6.061404 5.212359 7.413743 14.637421 6.087063 44 H 3.281490 3.902381 3.765411 10.639946 4.106206 45 H 2.609659 4.194217 2.692447 8.935590 3.808062 46 H 5.622643 7.067055 2.926157 9.532387 6.707714 47 H 6.655161 7.842922 3.442558 10.482117 7.720815 48 H 5.889247 6.796280 4.133899 11.228961 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434328 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864381 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643600 4.773665 3.904012 4.684168 18 C 6.702763 4.262981 4.240912 3.657029 4.327073 19 C 10.731194 8.840043 8.887350 8.883172 9.191988 20 C 7.543057 5.242800 5.253156 4.913393 5.438845 21 C 8.522854 6.303618 6.508272 6.130716 6.727519 22 C 9.478051 7.376856 7.568556 7.321247 7.830968 23 C 9.563526 7.551212 7.590088 7.509485 7.869129 24 C 8.703788 6.694694 6.549647 6.559683 6.806557 25 C 7.658326 5.494599 5.295485 5.201498 5.506318 26 C 3.282508 2.527398 1.516877 2.515965 3.004962 27 C 4.006177 3.633793 2.525196 3.555856 3.570381 28 C 4.588017 4.769668 3.793192 4.696824 4.574577 29 C 4.606993 5.105485 4.333715 5.071826 5.082256 30 C 3.983281 4.384747 3.832076 4.405578 4.702849 31 C 3.269318 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077285 2.825529 3.692177 4.707536 5.891272 34 H 4.685742 2.629671 1.919821 2.489253 3.020650 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922966 5.584517 5.823656 4.937166 5.689676 37 H 8.692459 6.476426 6.810669 6.305111 7.012925 38 H 10.300710 8.246719 8.533930 8.253624 8.808252 39 H 9.012198 7.143647 6.881381 7.027710 7.141129 40 H 7.121653 4.993636 4.564452 4.567915 4.731910 41 H 4.508358 3.890295 2.720843 3.782160 3.658524 42 H 5.430358 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157118 2.843998 4.210127 46 H 6.175313 4.172207 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815330 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829671 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890317 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778731 6.559769 11.432958 7.716136 32 H 7.052058 8.484792 7.715508 10.082913 8.017582 33 H 5.477829 7.192279 7.023131 11.447362 8.015565 34 H 2.482996 4.227705 3.217153 7.095504 3.813920 35 H 2.117255 4.258445 4.326147 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143747 41 H 4.850897 7.107884 6.276031 9.815114 6.929831 42 H 7.579456 9.970222 9.581979 13.932387 10.590947 43 H 6.471762 8.679161 8.599749 13.561363 9.809289 44 H 3.046475 4.663585 4.600955 9.540926 5.745937 45 H 2.627858 3.925941 3.451819 7.858067 4.312717 46 H 2.745333 4.785568 4.143143 8.473815 5.016516 47 H 2.699556 4.527739 4.395859 9.378621 5.559739 48 H 3.427597 5.714349 5.376031 10.151424 6.476088 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055815 9.006737 7.895915 6.684604 27 C 8.710167 9.624343 9.379919 8.153302 7.059977 28 C 10.087076 11.005997 10.743999 9.499085 8.426175 29 C 10.820704 11.836550 11.702806 10.517658 9.367347 30 C 10.277197 11.386842 11.413548 10.326478 9.094311 31 C 8.920620 10.049481 10.131256 9.093665 7.833722 32 H 8.930989 9.494553 9.221110 8.336534 7.697416 33 H 8.978463 10.029723 10.220505 9.389377 8.261631 34 H 5.155900 6.033408 5.851864 4.713769 3.531413 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717544 7.434478 6.438744 42 H 11.895459 12.902698 12.743288 11.538724 10.407948 43 H 10.986013 12.145943 12.257740 11.220821 9.958774 44 H 6.703891 7.875571 8.210794 7.454176 6.206343 45 H 5.301623 6.350084 6.570048 5.804431 4.638520 46 H 6.367080 7.341726 7.213416 6.059464 4.839753 47 H 6.751954 7.895618 8.041572 7.077734 5.777283 48 H 7.782846 8.869987 8.853405 7.735755 6.466130 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156859 5.156683 5.741467 6.295188 6.289730 33 H 3.372172 4.275048 4.701540 4.417241 3.537051 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235230 8.259374 9.530761 9.937012 9.109774 37 H 8.321539 9.153176 10.512201 11.130711 10.464721 38 H 10.034548 10.649937 12.032415 12.830717 12.332767 39 H 8.115929 8.191263 9.489110 10.602105 10.550874 40 H 5.859786 6.114921 7.462974 8.459453 8.282718 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433405 5.669408 6.125091 5.452344 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914067 5.448595 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917104 4.151684 0.000000 34 H 4.416984 5.363591 5.229081 0.000000 35 H 2.800940 7.010846 4.403123 3.497061 0.000000 36 H 7.760230 9.330561 8.029705 5.263595 5.198597 37 H 9.090256 9.370247 9.046084 5.700999 6.825396 38 H 10.980992 10.308091 10.831913 7.061995 8.935436 39 H 9.390428 8.351494 9.764898 4.975083 8.040533 40 H 7.078883 7.175770 7.736584 2.709686 5.586506 41 H 3.358035 5.072406 4.972012 3.152422 4.414309 42 H 3.376654 6.981755 5.190682 6.903740 5.944638 43 H 2.129093 6.970816 3.771638 6.532973 4.526658 44 H 2.967607 5.151717 2.549488 3.531445 2.453363 45 H 4.131516 4.674178 3.711524 2.388711 3.253966 46 H 4.352683 7.436744 6.379496 2.562871 3.053879 47 H 4.501121 8.583170 6.690105 3.850254 2.510663 48 H 3.199862 7.605605 5.764102 3.660768 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846383 10.143851 7.368285 5.441929 42 H 10.992161 12.208865 13.901601 11.584582 9.481007 43 H 9.604302 11.088614 13.058010 11.499171 9.193481 44 H 5.524529 6.708740 8.680315 7.995855 5.790285 45 H 4.823571 5.486678 7.197593 6.331333 4.286121 46 H 5.803039 6.808358 8.363372 6.283021 3.964169 47 H 5.430684 6.943135 8.821893 7.489614 5.120659 48 H 6.718793 8.075276 9.859775 7.988843 5.621865 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375706 6.438428 6.187960 4.650316 4.327085 47 H 4.724578 6.817899 6.074933 4.769783 4.903832 48 H 3.318899 5.105521 4.706291 4.427597 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458212778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059807104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000009 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2368 2170. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 0.000003446 0.000001025 2 9 0.000002165 0.000002948 0.000001306 3 9 -0.000001071 -0.000000853 -0.000000554 4 8 -0.000000487 -0.000000747 -0.000000287 5 7 0.000002640 -0.000000639 0.000000590 6 7 0.000002849 -0.000002473 -0.000000095 7 7 0.000004622 -0.000001870 0.000000638 8 7 -0.000000930 0.000000693 -0.000000334 9 7 -0.000002996 -0.000005500 -0.000002337 10 6 0.000004123 -0.000002555 0.000000032 11 6 0.000004307 -0.000000801 0.000000615 12 6 0.000002082 0.000000532 0.000000583 13 6 0.000000138 0.000000743 0.000000199 14 6 -0.000000525 0.000002224 0.000000552 15 6 -0.000002429 0.000002357 0.000000140 16 6 -0.000000963 0.000002005 0.000000300 17 6 -0.000000525 0.000002246 0.000000518 18 6 -0.000001066 0.000000746 0.000000401 19 6 -0.000002544 -0.000004475 -0.000001795 20 6 -0.000001378 -0.000000551 -0.000000463 21 6 -0.000000988 -0.000000592 -0.000000311 22 6 -0.000001592 -0.000001766 -0.000000874 23 6 -0.000002219 -0.000003120 -0.000001408 24 6 -0.000002592 -0.000003072 -0.000001666 25 6 -0.000002023 -0.000001901 -0.000001060 26 6 0.000000310 0.000000983 0.000000235 27 6 -0.000000581 -0.000000102 0.000000144 28 6 -0.000000264 0.000000125 -0.000000181 29 6 0.000000470 0.000001378 0.000000481 30 6 0.000001208 0.000002281 0.000001264 31 6 0.000001367 0.000001933 0.000000829 32 1 0.000004227 -0.000004175 -0.000000228 33 1 0.000004586 0.000000772 0.000001287 34 1 -0.000000781 -0.000000753 -0.000000437 35 1 0.000000103 0.000003069 0.000000968 36 1 -0.000000270 0.000002579 0.000000718 37 1 -0.000000367 0.000000377 0.000000014 38 1 -0.000001142 -0.000001870 -0.000000800 39 1 -0.000003122 -0.000004105 -0.000001937 40 1 -0.000002411 -0.000001813 -0.000001115 41 1 -0.000001086 -0.000001038 -0.000000546 42 1 0.000000587 0.000001459 0.000000507 43 1 0.000002034 0.000003225 0.000001403 44 1 0.000002671 0.000001468 0.000001064 45 1 0.000001886 -0.000000068 0.000000388 46 1 -0.000002971 0.000001309 -0.000000305 47 1 -0.000002907 0.000003419 0.000000320 48 1 -0.000002325 0.000002522 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000077 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= 4.32D-11 DEPred=-8.12D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.13913433D-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: 0.23195 0.76805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 0.00000 -0.00000 2.01242 A10 2.12090 0.00000 -0.00000 0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 0.00000 1.87967 A17 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14847 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 -0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 -0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.642586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901358 8.099842 6.702088 2 9 0 -1.709369 11.024745 3.033180 3 9 0 2.316048 9.186776 -0.080001 4 8 0 1.179734 8.318071 4.482420 5 7 0 1.080721 11.283616 4.984206 6 7 0 2.361054 11.070234 5.349732 7 7 0 2.169859 13.016212 4.216802 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571153 4.011314 12.033608 10 6 0 2.970076 12.136236 4.868191 11 6 0 0.988190 12.440467 4.307636 12 6 0 0.046267 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255326 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169790 7.374149 8.069787 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817527 4.523237 11.316917 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202982 6.285358 10.081251 22 6 0 0.691522 5.673577 10.937464 23 6 0 1.888500 5.153230 10.435199 24 6 0 2.174757 5.253210 9.071244 25 6 0 1.270549 5.864698 8.222992 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990399 28 6 0 1.312082 9.638368 0.689191 29 6 0 0.412580 10.539322 0.150877 30 6 0 -0.617435 11.000296 0.958848 31 6 0 -0.707422 10.540678 2.257239 32 1 0 4.028809 12.286908 4.998404 33 1 0 0.053856 12.812393 3.921328 34 1 0 1.008405 7.866710 5.325722 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230034 8.978980 37 1 0 -1.115747 6.699161 10.485760 38 1 0 0.474540 5.601378 11.993169 39 1 0 3.099664 4.850678 8.684558 40 1 0 1.485465 5.937143 7.167385 41 1 0 1.940659 8.479207 2.377247 42 1 0 0.521426 10.872238 -0.870347 43 1 0 -1.345852 11.710569 0.596878 44 1 0 -0.908390 10.830184 5.203845 45 1 0 0.195537 9.918137 6.240521 46 1 0 -0.401523 6.452382 3.719469 47 1 0 -2.168093 6.508993 3.625463 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841155 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380009 3.414399 5.618626 3.009327 0.000000 6 N 6.192341 4.683677 5.747298 3.118036 1.348478 7 N 7.487630 4.518331 5.757470 4.808682 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519865 9 N 9.329232 12.572980 13.232544 9.015957 10.429894 10 C 7.357269 5.147804 5.797557 4.234681 2.076074 11 C 6.301033 3.302323 5.621483 4.130543 1.343359 12 C 3.965779 2.907140 5.890827 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237487 9.477732 4.997950 5.947316 18 C 2.538716 6.272165 8.767032 4.106248 5.462211 19 C 8.172784 11.462229 12.324359 7.987082 9.424566 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253299 22 C 6.060854 9.842610 11.677593 6.992803 8.189340 23 C 6.749917 10.109858 11.270391 6.778949 8.243025 24 C 6.283563 9.211691 9.961836 5.607205 7.366586 25 C 4.971300 7.901907 9.003830 4.474278 6.315888 26 C 5.201634 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827426 2.344307 3.601858 4.779091 4.378072 31 C 5.525190 1.356578 4.054270 3.667802 3.344512 32 H 8.274134 6.195309 6.191491 4.912752 3.114164 33 H 6.218847 2.663354 5.854335 4.667049 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551157 6.055239 6.847550 37 H 4.412084 8.637361 11.384232 6.627986 7.490580 38 H 6.755335 10.698774 12.728223 8.018046 9.043276 39 H 7.106302 9.653185 9.809857 5.776410 7.690997 40 H 4.913043 7.292620 7.985899 3.601573 5.789202 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895578 43 H 7.261580 2.556965 4.498578 5.743262 5.031818 44 H 3.697489 2.321897 6.404437 3.345359 2.051927 45 H 3.620774 3.891052 6.706746 2.572892 2.055823 46 H 4.226029 4.804993 5.412770 2.561887 5.209360 47 H 3.540353 4.577471 6.403788 3.900653 5.932791 48 H 4.648125 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796269 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759332 11.722328 2.081982 12 C 2.438211 3.586493 3.289158 9.915030 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695414 6.888135 3.133927 10.287079 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183429 17 C 6.448899 8.093882 2.300771 7.744608 7.703630 18 C 5.726561 7.611442 1.376269 6.844333 7.031902 19 C 8.870109 11.088811 6.465764 1.159165 9.978332 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201152 9.237236 3.728507 4.819447 8.454411 22 C 7.945691 10.063154 4.866929 3.500989 9.153898 23 C 7.816407 10.028664 5.071023 2.586543 8.995764 24 C 6.908120 9.155863 4.228953 3.502546 8.103964 25 C 6.045034 8.246361 2.849688 4.821681 7.312679 26 C 3.639749 4.166816 4.413383 11.320060 4.272198 27 C 4.019922 4.535686 5.173060 11.537773 4.481428 28 C 4.987106 4.958795 6.515457 12.863240 5.143183 29 C 5.577321 5.074915 7.181752 13.920876 5.598569 30 C 5.306237 4.737846 6.659901 13.749198 5.426192 31 C 4.388563 4.271639 5.337406 12.510643 4.784021 32 H 2.094071 2.144407 6.871434 10.871477 1.077299 33 H 3.224688 2.146233 6.090826 12.475554 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335359 8.951984 3.340207 7.704441 8.568942 37 H 7.587701 9.486842 4.073722 5.620266 8.821157 38 H 8.809233 10.877764 5.824967 3.481229 9.984858 39 H 7.095738 9.354215 4.862769 3.484676 8.225620 40 H 5.515355 7.699841 2.492520 5.633741 6.776365 41 H 3.965579 4.901112 4.926608 10.764102 4.542946 42 H 6.489439 5.761340 8.250320 14.929339 6.365877 43 H 6.061419 5.212368 7.413745 14.637426 6.087080 44 H 3.281489 3.902382 3.765423 10.639970 4.106206 45 H 2.609655 4.194217 2.692458 8.935614 3.808060 46 H 5.622646 7.067051 2.926142 9.532359 6.707715 47 H 6.655164 7.842921 3.442547 10.482092 7.720817 48 H 5.889254 6.796279 4.133890 11.228938 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056501 4.643587 4.773659 3.904013 4.684174 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731218 8.840061 8.887354 8.883168 9.191968 20 C 7.543065 5.242808 5.253157 4.913391 5.438834 21 C 8.522845 6.303610 6.508264 6.130713 6.727514 22 C 9.478050 7.376856 7.568551 7.321244 7.830959 23 C 9.563546 7.551228 7.590091 7.509481 7.869111 24 C 8.703825 6.694725 6.549658 6.559681 6.806533 25 C 7.658360 5.494630 5.295498 5.201496 5.506295 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633793 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567848 33 H 1.077284 2.825529 3.692168 4.707532 5.891265 34 H 4.685740 2.629675 1.919822 2.489251 3.020644 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922951 5.584502 5.823649 4.937167 5.689683 37 H 8.692431 6.476403 6.810654 6.305108 7.012927 38 H 10.300699 8.246710 8.533921 8.253621 8.808247 39 H 9.012252 7.143689 6.881399 7.027708 7.141100 40 H 7.121705 4.993682 4.564474 4.567913 4.731880 41 H 4.508346 3.890295 2.720842 3.782160 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432962 7.716138 32 H 7.052053 8.484764 7.715497 10.082926 8.017577 33 H 5.477829 7.192274 7.023137 11.447389 8.015578 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720945 2.721537 4.571226 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929824 42 H 7.579455 9.970219 9.581977 13.932383 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663575 4.600959 9.540948 5.745949 45 H 2.627853 3.925922 3.451818 7.858090 4.312727 46 H 2.745332 4.785571 4.143135 8.473789 5.016500 47 H 2.699557 4.527750 4.395856 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151403 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710156 9.624333 9.379914 8.153305 7.059981 28 C 10.087065 11.005987 10.743993 9.499086 8.426177 29 C 10.820696 11.836543 11.702804 10.517662 9.367351 30 C 10.277191 11.386838 11.413550 10.326486 9.094319 31 C 8.920615 10.049478 10.131260 9.093676 7.833732 32 H 8.930957 9.494529 9.221119 8.336573 7.697451 33 H 8.978463 10.029729 10.220529 9.389414 8.261665 34 H 5.155889 6.033399 5.851863 4.713778 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292156 9.094461 8.717536 7.434477 6.438745 42 H 11.895450 12.902690 12.743285 11.538727 10.407952 43 H 10.986009 12.145941 12.257744 11.220831 9.958783 44 H 6.703889 7.875576 8.210814 7.454207 6.206373 45 H 5.301614 6.350084 6.570067 5.804468 4.638557 46 H 6.367070 7.341711 7.213392 6.059433 4.839723 47 H 6.751954 7.895611 8.041552 7.077703 5.777253 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156871 5.156698 5.741488 6.295212 6.289751 33 H 3.372157 4.275028 4.701518 4.417220 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109770 37 H 8.321524 9.153160 10.512186 11.130698 10.464709 38 H 10.034538 10.649923 12.032401 12.830706 12.332760 39 H 8.115944 8.191271 9.489116 10.602114 10.550888 40 H 5.859803 6.114934 7.462983 8.459464 8.282732 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744143 0.000000 33 H 2.917091 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760226 9.330527 8.029699 5.263587 5.198598 37 H 9.090244 9.370189 9.046067 5.700981 6.825395 38 H 10.980986 10.308049 10.831912 7.061982 8.935436 39 H 9.390444 8.351561 9.764948 4.975098 8.040534 40 H 7.078900 7.175834 7.736630 2.709712 5.586507 41 H 3.358034 5.072418 4.971992 3.152420 4.414308 42 H 3.376654 6.981781 5.190662 6.903739 5.944638 43 H 2.129093 6.970838 3.771626 6.532973 4.526657 44 H 2.967607 5.151716 2.549493 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352684 7.436748 6.379487 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850249 2.510662 48 H 3.199863 7.605612 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269041 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846364 10.143833 7.368290 5.441940 42 H 10.992159 12.208852 13.901590 11.584590 9.481016 43 H 9.604299 11.088604 13.058004 11.499186 9.193495 44 H 5.524517 6.708724 8.680312 7.995896 5.790327 45 H 4.823550 5.486650 7.197583 6.331383 4.286176 46 H 5.803044 6.808356 8.363360 6.282983 3.964129 47 H 5.430699 6.943146 8.821892 7.489574 5.120617 48 H 6.718801 8.075276 9.859767 7.988813 5.621836 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903829 48 H 3.318897 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458518702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060112997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000007 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3564 3315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003419 0.000000999 2 9 0.000002050 0.000003023 0.000001376 3 9 -0.000001148 -0.000000820 -0.000000486 4 8 -0.000000570 -0.000000715 -0.000000344 5 7 0.000003116 -0.000000777 0.000000513 6 7 0.000002911 -0.000002292 -0.000000062 7 7 0.000004811 -0.000001764 0.000000566 8 7 -0.000001037 0.000000679 -0.000000027 9 7 -0.000003014 -0.000005463 -0.000002331 10 6 0.000003954 -0.000002961 0.000000083 11 6 0.000004112 -0.000000428 0.000000802 12 6 0.000001989 0.000000396 0.000000574 13 6 0.000000295 0.000000607 0.000000274 14 6 -0.000000611 0.000002123 0.000000486 15 6 -0.000002341 0.000002370 0.000000167 16 6 -0.000000571 0.000001918 0.000000459 17 6 -0.000000452 0.000002202 0.000000554 18 6 -0.000000921 0.000000794 -0.000000025 19 6 -0.000002520 -0.000004511 -0.000001798 20 6 -0.000001361 -0.000000562 -0.000000464 21 6 -0.000001028 -0.000000600 -0.000000429 22 6 -0.000001492 -0.000001845 -0.000000862 23 6 -0.000002235 -0.000003092 -0.000001475 24 6 -0.000002544 -0.000003073 -0.000001549 25 6 -0.000002150 -0.000001801 -0.000001029 26 6 0.000000413 0.000000841 0.000000362 27 6 -0.000000395 -0.000000114 -0.000000172 28 6 -0.000000337 0.000000124 -0.000000027 29 6 0.000000542 0.000001301 0.000000509 30 6 0.000001346 0.000002309 0.000000932 31 6 0.000001204 0.000002085 0.000000896 32 1 0.000004202 -0.000004153 -0.000000273 33 1 0.000004420 0.000000744 0.000001228 34 1 -0.000000812 -0.000000742 -0.000000407 35 1 0.000000051 0.000003169 0.000000938 36 1 -0.000000299 0.000002615 0.000000702 37 1 -0.000000396 0.000000336 0.000000013 38 1 -0.000001153 -0.000001906 -0.000000803 39 1 -0.000003137 -0.000004055 -0.000001912 40 1 -0.000002408 -0.000001779 -0.000001070 41 1 -0.000001117 -0.000001040 -0.000000560 42 1 0.000000554 0.000001462 0.000000563 43 1 0.000002028 0.000003239 0.000001424 44 1 0.000002566 0.000001516 0.000001032 45 1 0.000001883 -0.000000050 0.000000419 46 1 -0.000002992 0.000001315 -0.000000295 47 1 -0.000002962 0.000003386 0.000000322 48 1 -0.000002355 0.000002572 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001875 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 0.000000021 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= -6.09D-11 DEPred=-3.64D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-9.12818354D-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: 0.78165 0.21835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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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=-2.376654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702086 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186775 -0.080003 4 8 0 1.179733 8.318068 4.482418 5 7 0 1.080724 11.283613 4.984206 6 7 0 2.361058 11.070229 5.349727 7 7 0 2.169863 13.016209 4.216802 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571155 4.011322 12.033611 10 6 0 2.970080 12.136231 4.868187 11 6 0 0.988193 12.440466 4.307639 12 6 0 0.046270 10.312483 5.238150 13 6 0 0.063993 9.133622 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255330 7.085045 3.484848 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817529 4.523244 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202986 6.285352 10.081250 22 6 0 0.691518 5.673573 10.937463 23 6 0 1.888501 5.153235 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222994 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990398 28 6 0 1.312080 9.638368 0.689190 29 6 0 0.412579 10.539324 0.150877 30 6 0 -0.617435 11.000299 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286902 4.998397 33 1 0 0.053858 12.812394 3.921334 34 1 0 1.008404 7.866708 5.325720 35 1 0 -2.084546 8.968640 4.122042 36 1 0 -2.727064 7.230028 8.978977 37 1 0 -1.115755 6.699148 10.485758 38 1 0 0.474533 5.601369 11.993168 39 1 0 3.099672 4.850695 8.684563 40 1 0 1.485472 5.937156 7.167388 41 1 0 1.940656 8.479205 2.377244 42 1 0 0.521425 10.872241 -0.870346 43 1 0 -1.345851 11.710573 0.596881 44 1 0 -0.908386 10.830183 5.203847 45 1 0 0.195541 9.918134 6.240521 46 1 0 -0.401527 6.452382 3.719467 47 1 0 -2.168097 6.508995 3.625462 48 1 0 -1.191317 7.382892 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618626 3.009328 0.000000 6 N 6.192347 4.683675 5.747294 3.118035 1.348478 7 N 7.487634 4.518329 5.757471 4.808684 2.185639 8 N 2.551289 5.224849 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232546 9.015957 10.429889 10 C 7.357274 5.147802 5.797554 4.234682 2.076074 11 C 6.301038 3.302322 5.621485 4.130545 1.343359 12 C 3.965784 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106249 5.462211 19 C 8.172785 11.462226 12.324361 7.987082 9.424561 20 C 3.975968 7.545814 9.497681 4.781326 6.237375 21 C 4.689598 8.625909 10.863463 6.114799 7.253302 22 C 6.060854 9.842610 11.677596 6.992805 8.189341 23 C 6.749917 10.109856 11.270393 6.778949 8.243021 24 C 6.283563 9.211688 9.961836 5.607203 7.366577 25 C 4.971301 7.901904 9.003830 4.474276 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525191 1.356578 4.054270 3.667802 3.344511 32 H 8.274140 6.195306 6.191487 4.912752 3.114164 33 H 6.218850 2.663354 5.854340 4.667052 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126575 10.551157 6.055241 6.847555 37 H 4.412084 8.637363 11.384236 6.627990 7.490588 38 H 6.755334 10.698774 12.728226 8.018050 9.043280 39 H 7.106302 9.653179 9.809856 5.776406 7.690984 40 H 4.913044 7.292615 7.985897 3.601567 5.789189 41 H 6.503331 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620780 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209360 47 H 3.540349 4.577471 6.403788 3.900652 5.932791 48 H 4.648123 3.726063 4.680295 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796265 12.006420 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849827 0.000000 11 C 2.201876 1.317602 5.759331 11.722321 2.081982 12 C 2.438211 3.586493 3.289155 9.915026 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133929 10.287084 6.729205 16 C 4.965312 6.461594 1.301107 8.866071 6.183430 17 C 6.448904 8.093886 2.300771 7.744609 7.703635 18 C 5.726563 7.611442 1.376269 6.844333 7.031903 19 C 8.870106 11.088806 6.465764 1.159165 9.978327 20 C 6.204461 8.280981 2.455568 5.378261 7.499944 21 C 7.201158 9.237240 3.728507 4.819447 8.454417 22 C 7.945695 10.063156 4.866929 3.500990 9.153902 23 C 7.816404 10.028660 5.071023 2.586543 8.995760 24 C 6.908111 9.155853 4.228953 3.502546 8.103955 25 C 6.045025 8.246352 2.849688 4.821681 7.312670 26 C 3.639746 4.166816 4.413382 11.320060 4.272196 27 C 4.019919 4.535686 5.173060 11.537773 4.481426 28 C 4.987102 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074914 7.181752 13.920876 5.598565 30 C 5.306234 4.737845 6.659900 13.749197 5.426188 31 C 4.388560 4.271638 5.337405 12.510641 4.784019 32 H 2.094071 2.144406 6.871434 10.871472 1.077299 33 H 3.224688 2.146233 6.090824 12.475547 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315120 10.915809 6.011622 36 H 7.335366 8.951989 3.340207 7.704441 8.568949 37 H 7.587713 9.486851 4.073723 5.620266 8.821169 38 H 8.809240 10.877769 5.824968 3.481229 9.984865 39 H 7.095723 9.354200 4.862769 3.484676 8.225604 40 H 5.515340 7.699828 2.492519 5.633741 6.776350 41 H 3.965576 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761339 8.250321 14.929339 6.365873 43 H 6.061416 5.212366 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765420 10.639964 4.106206 45 H 2.609655 4.194217 2.692456 8.935608 3.808060 46 H 5.622645 7.067052 2.926145 9.532365 6.707715 47 H 6.655163 7.842921 3.442549 10.482098 7.720817 48 H 5.889252 6.796279 4.133892 11.228943 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434324 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864377 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684173 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731212 8.840057 8.887353 8.883169 9.191973 20 C 7.543063 5.242807 5.253157 4.913392 5.438837 21 C 8.522848 6.303612 6.508266 6.130714 6.727515 22 C 9.478051 7.376856 7.568552 7.321245 7.830961 23 C 9.563541 7.551225 7.590090 7.509482 7.869115 24 C 8.703816 6.694717 6.549655 6.559681 6.806538 25 C 7.658352 5.494622 5.295494 5.201497 5.506300 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633793 2.525196 3.555856 3.570381 28 C 4.588009 4.769669 3.793192 4.696824 4.574577 29 C 4.606988 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692170 4.707533 5.891266 34 H 4.685741 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922955 5.584505 5.823651 4.937167 5.689682 37 H 8.692438 6.476409 6.810658 6.305108 7.012926 38 H 10.300702 8.246712 8.533923 8.253622 8.808248 39 H 9.012239 7.143679 6.881395 7.027708 7.141106 40 H 7.121692 4.993671 4.564469 4.567913 4.731886 41 H 4.508348 3.890295 2.720842 3.782160 3.658524 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522132 8.910450 8.509878 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052054 8.484770 7.715499 10.082923 8.017578 33 H 5.477829 7.192276 7.023136 11.447383 8.015575 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276028 9.815107 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663577 4.600958 9.540943 5.745946 45 H 2.627854 3.925926 3.451819 7.858085 4.312725 46 H 2.745332 4.785570 4.143137 8.473795 5.016503 47 H 2.699556 4.527747 4.395856 9.378604 5.559730 48 H 3.427598 5.714353 5.376027 10.151407 6.476080 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055810 9.006737 7.895921 6.684610 27 C 8.710158 9.624335 9.379915 8.153304 7.059980 28 C 10.087068 11.005989 10.743994 9.499085 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277192 11.386839 11.413549 10.326483 9.094317 31 C 8.920616 10.049479 10.131259 9.093673 7.833730 32 H 8.930964 9.494534 9.221116 8.336563 7.697442 33 H 8.978463 10.029728 10.220523 9.389405 8.261657 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094463 8.717538 7.434477 6.438744 42 H 11.895452 12.902692 12.743286 11.538725 10.407950 43 H 10.986010 12.145941 12.257743 11.220828 9.958781 44 H 6.703890 7.875575 8.210809 7.454200 6.206366 45 H 5.301616 6.350084 6.570063 5.804459 4.638548 46 H 6.367072 7.341714 7.213397 6.059439 4.839729 47 H 6.751954 7.895612 8.041556 7.077709 5.777259 48 H 7.782841 8.869979 8.853391 7.735736 6.466113 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156869 5.156695 5.741484 6.295207 6.289747 33 H 3.372160 4.275032 4.701523 4.417224 3.537038 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321528 9.153163 10.512189 11.130701 10.464712 38 H 10.034540 10.649926 12.032404 12.830709 12.332762 39 H 8.115940 8.191268 9.489114 10.602111 10.550884 40 H 5.859799 6.114930 7.462981 8.459461 8.282728 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719060 5.486410 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917094 4.151683 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497061 0.000000 36 H 7.760227 9.330534 8.029701 5.263589 5.198598 37 H 9.090247 9.370202 9.046072 5.700985 6.825395 38 H 10.980987 10.308058 10.831913 7.061985 8.935436 39 H 9.390440 8.351545 9.764936 4.975094 8.040534 40 H 7.078895 7.175819 7.736619 2.709706 5.586507 41 H 3.358034 5.072415 4.971996 3.152421 4.414308 42 H 3.376654 6.981775 5.190666 6.903739 5.944638 43 H 2.129093 6.970833 3.771629 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352684 7.436747 6.379489 2.562865 3.053879 47 H 4.501120 8.583173 6.690101 3.850250 2.510663 48 H 3.199863 7.605611 5.764095 3.660763 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269039 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467359 0.000000 41 H 8.181133 8.846368 10.143837 7.368288 5.441937 42 H 10.992159 12.208855 13.901592 11.584587 9.481014 43 H 9.604300 11.088607 13.058006 11.499182 9.193492 44 H 5.524520 6.708728 8.680313 7.995886 5.790317 45 H 4.823555 5.486657 7.197586 6.331371 4.286163 46 H 5.803043 6.808356 8.363363 6.282991 3.964137 47 H 5.430696 6.943143 8.821892 7.489583 5.120626 48 H 6.718799 8.075276 9.859769 7.988819 5.621842 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724577 6.817898 6.074932 4.769784 4.903830 48 H 3.318897 5.105521 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458544256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060138556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3408 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000003437 0.000000991 2 9 0.000002074 0.000003008 0.000001359 3 9 -0.000001118 -0.000000833 -0.000000506 4 8 -0.000000564 -0.000000734 -0.000000339 5 7 0.000002963 -0.000000721 0.000000465 6 7 0.000002935 -0.000002349 0.000000003 7 7 0.000004749 -0.000001828 0.000000577 8 7 -0.000001026 0.000000637 0.000000014 9 7 -0.000002947 -0.000005519 -0.000002270 10 6 0.000003997 -0.000002839 0.000000031 11 6 0.000004182 -0.000000455 0.000000799 12 6 0.000001992 0.000000392 0.000000575 13 6 0.000000286 0.000000661 0.000000261 14 6 -0.000000593 0.000002128 0.000000471 15 6 -0.000002340 0.000002361 0.000000156 16 6 -0.000000611 0.000001947 0.000000443 17 6 -0.000000389 0.000002199 0.000000548 18 6 -0.000000920 0.000000782 0.000000012 19 6 -0.000002734 -0.000004357 -0.000002003 20 6 -0.000001374 -0.000000547 -0.000000496 21 6 -0.000000995 -0.000000603 -0.000000427 22 6 -0.000001397 -0.000001879 -0.000000880 23 6 -0.000002184 -0.000003134 -0.000001393 24 6 -0.000002568 -0.000003090 -0.000001472 25 6 -0.000002151 -0.000001818 -0.000001005 26 6 0.000000348 0.000000892 0.000000342 27 6 -0.000000432 -0.000000109 -0.000000108 28 6 -0.000000346 0.000000150 -0.000000072 29 6 0.000000508 0.000001321 0.000000520 30 6 0.000001332 0.000002284 0.000001011 31 6 0.000001267 0.000002046 0.000000859 32 1 0.000004200 -0.000004166 -0.000000261 33 1 0.000004463 0.000000729 0.000001240 34 1 -0.000000811 -0.000000741 -0.000000408 35 1 0.000000055 0.000003156 0.000000944 36 1 -0.000000300 0.000002612 0.000000703 37 1 -0.000000397 0.000000352 0.000000015 38 1 -0.000001152 -0.000001890 -0.000000834 39 1 -0.000003160 -0.000004058 -0.000001917 40 1 -0.000002413 -0.000001790 -0.000001072 41 1 -0.000001096 -0.000001051 -0.000000556 42 1 0.000000561 0.000001457 0.000000561 43 1 0.000002034 0.000003232 0.000001418 44 1 0.000002599 0.000001503 0.000001041 45 1 0.000001883 -0.000000048 0.000000415 46 1 -0.000002995 0.000001316 -0.000000297 47 1 -0.000002962 0.000003388 0.000000324 48 1 -0.000002352 0.000002567 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005519 RMS 0.000001875 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 0.000000013 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= 2.09D-11 DEPred=-2.38D-12 R=-8.80D+00 Trust test=-8.80D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.48376701D-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= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 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3.13378 D102 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.919372D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901357 8.099846 6.702090 2 9 0 -1.709370 11.024743 3.033179 3 9 0 2.316049 9.186776 -0.080000 4 8 0 1.179735 8.318074 4.482421 5 7 0 1.080719 11.283618 4.984206 6 7 0 2.361052 11.070238 5.349734 7 7 0 2.169857 13.016214 4.216801 8 7 0 -0.477956 7.325375 6.511305 9 7 0 3.571152 4.011309 12.033606 10 6 0 2.970073 12.136240 4.868193 11 6 0 0.988188 12.440468 4.307634 12 6 0 0.046266 10.312486 5.238150 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255323 7.085043 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169788 7.374152 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523233 11.316916 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202979 6.285362 10.081252 22 6 0 0.691524 5.673579 10.937464 23 6 0 1.888500 5.153228 10.435198 24 6 0 2.174755 5.253204 9.071242 25 6 0 1.270547 5.864693 8.222991 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219086 9.180641 1.990400 28 6 0 1.312083 9.638368 0.689192 29 6 0 0.412580 10.539321 0.150876 30 6 0 -0.617435 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028806 12.286913 4.998408 33 1 0 0.053855 12.812392 3.921324 34 1 0 1.008405 7.866712 5.325723 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727059 7.230039 8.978982 37 1 0 -1.115742 6.699169 10.485762 38 1 0 0.474544 5.601383 11.993170 39 1 0 3.099659 4.850667 8.684556 40 1 0 1.485461 5.937135 7.167383 41 1 0 1.940660 8.479209 2.377249 42 1 0 0.521427 10.872236 -0.870347 43 1 0 -1.345853 11.710566 0.596876 44 1 0 -0.908391 10.830185 5.203844 45 1 0 0.195536 9.918139 6.240521 46 1 0 -0.401520 6.452382 3.719472 47 1 0 -2.168090 6.508991 3.625464 48 1 0 -1.191309 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650792 4.215839 4.781374 0.000000 5 N 5.380005 3.414399 5.618627 3.009327 0.000000 6 N 6.192337 4.683677 5.747300 3.118036 1.348478 7 N 7.487626 4.518331 5.757470 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572981 13.232542 9.015957 10.429898 10 C 7.357265 5.147805 5.797559 4.234681 2.076074 11 C 6.301030 3.302322 5.621481 4.130542 1.343359 12 C 3.965776 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477731 4.997949 5.947314 18 C 2.538716 6.272165 8.767031 4.106248 5.462211 19 C 8.172784 11.462230 12.324358 7.987082 9.424570 20 C 3.975968 7.545816 9.497680 4.781325 6.237377 21 C 4.689598 8.625908 10.863459 6.114795 7.253297 22 C 6.060854 9.842610 11.677591 6.992802 8.189340 23 C 6.749917 10.109859 11.270390 6.778949 8.243028 24 C 6.283563 9.211694 9.961836 5.607206 7.366591 25 C 4.971300 7.901909 9.003830 4.474280 6.315893 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525189 1.356578 4.054270 3.667802 3.344513 32 H 8.274130 6.195310 6.191495 4.912752 3.114164 33 H 6.218844 2.663353 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126573 10.551156 6.055239 6.847548 37 H 4.412084 8.637359 11.384230 6.627983 7.490576 38 H 6.755335 10.698773 12.728221 8.018045 9.043274 39 H 7.106301 9.653188 9.809858 5.776413 7.691005 40 H 4.913043 7.292623 7.985900 3.601577 5.789210 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261579 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321898 6.404437 3.345359 2.051927 45 H 3.620771 3.891052 6.706747 2.572892 2.055823 46 H 4.226030 4.804993 5.412770 2.561887 5.209360 47 H 3.540357 4.577471 6.403787 3.900653 5.932791 48 H 4.648127 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006431 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849836 0.000000 11 C 2.201876 1.317602 5.759334 11.722332 2.081982 12 C 2.438211 3.586493 3.289159 9.915033 3.465775 13 C 3.204470 4.416957 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695414 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183429 17 C 6.448896 8.093880 2.300771 7.744608 7.703627 18 C 5.726561 7.611442 1.376269 6.844332 7.031901 19 C 8.870113 11.088815 6.465763 1.159165 9.978335 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201150 9.237235 3.728506 4.819447 8.454408 22 C 7.945689 10.063154 4.866929 3.500990 9.153897 23 C 7.816410 10.028668 5.071023 2.586543 8.995766 24 C 6.908127 9.155869 4.228953 3.502546 8.103971 25 C 6.045039 8.246366 2.849688 4.821681 7.312685 26 C 3.639750 4.166815 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173060 11.537772 4.481429 28 C 4.987108 4.958795 6.515457 12.863239 5.143185 29 C 5.577324 5.074915 7.181752 13.920876 5.598571 30 C 5.306239 4.737847 6.659901 13.749199 5.426194 31 C 4.388564 4.271639 5.337406 12.510644 4.784023 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475559 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335355 8.951981 3.340207 7.704441 8.568939 37 H 7.587695 9.486837 4.073722 5.620266 8.821151 38 H 8.809229 10.877762 5.824967 3.481229 9.984854 39 H 7.095747 9.354224 4.862769 3.484676 8.225630 40 H 5.515365 7.699850 2.492520 5.633741 6.776374 41 H 3.965581 4.901112 4.926607 10.764101 4.542947 42 H 6.489441 5.761340 8.250320 14.929339 6.365879 43 H 6.061421 5.212368 7.413745 14.637427 6.087081 44 H 3.281489 3.902383 3.765424 10.639973 4.106206 45 H 2.609654 4.194217 2.692460 8.935617 3.808059 46 H 5.622647 7.067051 2.926140 9.532354 6.707715 47 H 6.655164 7.842921 3.442545 10.482088 7.720818 48 H 5.889255 6.796278 4.133888 11.228935 6.768188 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056499 4.643585 4.773659 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731222 8.840064 8.887355 8.883167 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522845 6.303609 6.508264 6.130713 6.727513 22 C 9.478051 7.376856 7.568550 7.321244 7.830957 23 C 9.563550 7.551231 7.590092 7.509481 7.869109 24 C 8.703831 6.694729 6.549660 6.559680 6.806530 25 C 7.658365 5.494634 5.295499 5.201496 5.506292 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633794 2.525196 3.555856 3.570380 28 C 4.588006 4.769670 3.793192 4.696824 4.574576 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638069 7.567849 33 H 1.077284 2.825529 3.692167 4.707531 5.891264 34 H 4.685740 2.629675 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922949 5.584500 5.823648 4.937168 5.689685 37 H 8.692428 6.476400 6.810652 6.305107 7.012927 38 H 10.300698 8.246709 8.533920 8.253620 8.808245 39 H 9.012260 7.143696 6.881402 7.027708 7.141095 40 H 7.121712 4.993688 4.564478 4.567913 4.731875 41 H 4.508344 3.890295 2.720842 3.782160 3.658523 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746479 29 C 6.522131 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432963 7.716138 32 H 7.052053 8.484761 7.715496 10.082930 8.017577 33 H 5.477829 7.192273 7.023138 11.447393 8.015580 34 H 2.482993 4.227697 3.217149 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720945 2.721536 4.571227 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663574 4.600960 9.540951 5.745950 45 H 2.627853 3.925920 3.451818 7.858093 4.312728 46 H 2.745332 4.785571 4.143134 8.473785 5.016497 47 H 2.699557 4.527751 4.395855 9.378595 5.559726 48 H 3.427598 5.714355 5.376026 10.151400 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015669 9.055808 9.006738 7.895924 6.684614 27 C 8.710155 9.624331 9.379914 8.153305 7.059982 28 C 10.087064 11.005986 10.743993 9.499086 8.426178 29 C 10.820695 11.836542 11.702804 10.517662 9.367352 30 C 10.277190 11.386838 11.413551 10.326487 9.094320 31 C 8.920614 10.049478 10.131261 9.093677 7.833734 32 H 8.930954 9.494526 9.221121 8.336579 7.697457 33 H 8.978463 10.029730 10.220532 9.389419 8.261670 34 H 5.155888 6.033398 5.851863 4.713779 3.531425 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292154 9.094459 8.717535 7.434478 6.438746 42 H 11.895449 12.902689 12.743285 11.538727 10.407952 43 H 10.986008 12.145940 12.257744 11.220832 9.958785 44 H 6.703889 7.875576 8.210816 7.454212 6.206377 45 H 5.301613 6.350084 6.570070 5.804473 4.638562 46 H 6.367069 7.341709 7.213388 6.059428 4.839718 47 H 6.751953 7.895610 8.041548 7.077698 5.777248 48 H 7.782839 8.869975 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741491 6.295215 6.289753 33 H 3.372155 4.275025 4.701515 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321522 9.153157 10.512184 11.130696 10.464707 38 H 10.034536 10.649921 12.032399 12.830705 12.332759 39 H 8.115946 8.191272 9.489117 10.602116 10.550890 40 H 5.859806 6.114936 7.462985 8.459465 8.282734 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363594 5.229078 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760225 9.330523 8.029698 5.263587 5.198599 37 H 9.090242 9.370182 9.046065 5.700979 6.825395 38 H 10.980985 10.308045 10.831912 7.061981 8.935436 39 H 9.390446 8.351572 9.764956 4.975101 8.040534 40 H 7.078902 7.175844 7.736637 2.709716 5.586507 41 H 3.358034 5.072420 4.971990 3.152420 4.414308 42 H 3.376654 6.981784 5.190659 6.903739 5.944637 43 H 2.129093 6.970840 3.771625 6.532972 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453365 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436748 6.379486 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850248 2.510662 48 H 3.199863 7.605613 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846362 10.143831 7.368291 5.441942 42 H 10.992158 12.208850 13.901588 11.584591 9.481018 43 H 9.604298 11.088602 13.058004 11.499188 9.193498 44 H 5.524515 6.708721 8.680312 7.995902 5.790332 45 H 4.823547 5.486646 7.197582 6.331390 4.286184 46 H 5.803045 6.808355 8.363358 6.282977 3.964123 47 H 5.430701 6.943147 8.821892 7.489568 5.120610 48 H 6.718802 8.075276 9.859766 7.988808 5.621832 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187962 4.650316 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458585385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060179673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2256 2085. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2402 2159. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000056 0.000003384 0.000000959 2 9 0.000002112 0.000002999 0.000001335 3 9 -0.000001061 -0.000000859 -0.000000551 4 8 -0.000000603 -0.000000726 -0.000000364 5 7 0.000002942 -0.000000623 0.000000331 6 7 0.000002928 -0.000002386 0.000000055 7 7 0.000004725 -0.000001851 0.000000564 8 7 -0.000001036 0.000000675 -0.000000010 9 7 -0.000002968 -0.000005493 -0.000002280 10 6 0.000004045 -0.000002822 -0.000000017 11 6 0.000004176 -0.000000420 0.000000946 12 6 0.000001964 0.000000342 0.000000562 13 6 0.000000306 0.000000709 0.000000192 14 6 -0.000000620 0.000002110 0.000000488 15 6 -0.000002315 0.000002368 0.000000165 16 6 -0.000000620 0.000001992 0.000000356 17 6 -0.000000395 0.000002195 0.000000551 18 6 -0.000000941 0.000000744 0.000000097 19 6 -0.000002614 -0.000004447 -0.000001906 20 6 -0.000001368 -0.000000549 -0.000000496 21 6 -0.000001007 -0.000000614 -0.000000460 22 6 -0.000001436 -0.000001875 -0.000000868 23 6 -0.000002237 -0.000003099 -0.000001419 24 6 -0.000002527 -0.000003084 -0.000001502 25 6 -0.000002196 -0.000001776 -0.000000998 26 6 0.000000298 0.000000934 0.000000316 27 6 -0.000000488 -0.000000089 -0.000000063 28 6 -0.000000368 0.000000138 0.000000001 29 6 0.000000476 0.000001352 0.000000490 30 6 0.000001319 0.000002276 0.000001057 31 6 0.000001326 0.000001992 0.000000917 32 1 0.000004206 -0.000004170 -0.000000269 33 1 0.000004477 0.000000694 0.000001256 34 1 -0.000000789 -0.000000756 -0.000000383 35 1 0.000000068 0.000003151 0.000000958 36 1 -0.000000301 0.000002623 0.000000696 37 1 -0.000000407 0.000000332 0.000000012 38 1 -0.000001154 -0.000001909 -0.000000831 39 1 -0.000003142 -0.000004043 -0.000001911 40 1 -0.000002400 -0.000001773 -0.000001083 41 1 -0.000001084 -0.000001065 -0.000000575 42 1 0.000000562 0.000001462 0.000000551 43 1 0.000002043 0.000003237 0.000001410 44 1 0.000002627 0.000001494 0.000001037 45 1 0.000001884 -0.000000031 0.000000425 46 1 -0.000003011 0.000001315 -0.000000302 47 1 -0.000002977 0.000003370 0.000000320 48 1 -0.000002364 0.000002573 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005493 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.05618051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00001 -0.00001 2.14914 A41 2.14847 0.00000 0.00000 0.00001 0.00001 2.14848 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24734 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00001 -0.00001 -3.11885 D5 1.22531 0.00000 0.00000 -0.00002 -0.00002 1.22529 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95283 0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D11 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D12 -3.07246 0.00000 0.00000 0.00000 0.00000 -3.07246 D13 0.08080 0.00000 0.00000 -0.00001 -0.00001 0.08080 D14 -1.36252 0.00000 0.00000 0.00002 0.00002 -1.36249 D15 2.78243 0.00000 0.00000 0.00003 0.00003 2.78246 D16 0.73453 0.00000 0.00000 0.00003 0.00003 0.73456 D17 1.69333 0.00000 0.00000 0.00003 0.00003 1.69336 D18 -0.44491 0.00000 0.00000 0.00003 0.00003 -0.44488 D19 -2.49281 0.00000 0.00000 0.00003 0.00003 -2.49278 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00266 D21 3.13074 0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D23 -3.13531 -0.00000 0.00000 0.00000 0.00000 -3.13531 D24 0.00609 -0.00000 0.00000 -0.00000 -0.00000 0.00609 D25 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D26 -0.00589 0.00000 0.00000 -0.00000 -0.00000 -0.00589 D27 -3.13923 0.00000 0.00000 0.00001 0.00001 -3.13922 D28 0.01032 0.00000 0.00000 0.00000 0.00000 0.01032 D29 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0.00000 -0.00000 -0.00000 3.13800 D85 0.00480 0.00000 0.00000 -0.00000 -0.00000 0.00480 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D87 -3.12215 0.00000 0.00000 -0.00000 -0.00000 -3.12216 D88 0.01181 -0.00000 0.00000 -0.00000 -0.00000 0.01181 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D91 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D92 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D95 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D96 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D97 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.441689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901379 8.099790 6.702068 2 9 0 -1.709349 11.024767 3.033208 3 9 0 2.316016 9.186770 -0.080023 4 8 0 1.179727 8.318040 4.482399 5 7 0 1.080752 11.283591 4.984202 6 7 0 2.361094 11.070186 5.349683 7 7 0 2.169886 13.016193 4.216806 8 7 0 -0.477957 7.325383 6.511307 9 7 0 3.571166 4.011387 12.033644 10 6 0 2.970113 12.136192 4.868148 11 6 0 0.988213 12.440460 4.307664 12 6 0 0.046295 10.312465 5.238154 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255447 8.315260 4.392886 15 6 0 -1.255358 7.085056 3.484837 16 6 0 -1.424485 7.891930 5.821390 17 6 0 -2.169811 7.374101 8.069769 18 6 0 -0.875857 7.028282 7.794867 19 6 0 2.817537 4.523294 11.316946 20 6 0 0.070056 6.386977 8.713328 21 6 0 -0.203023 6.285303 10.081242 22 6 0 0.691485 5.673540 10.937463 23 6 0 1.888505 5.153268 10.435219 24 6 0 2.174797 5.253303 9.071275 25 6 0 1.270584 5.864773 8.223015 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219069 9.180631 1.990386 28 6 0 1.312062 9.638369 0.689181 29 6 0 0.412569 10.539341 0.150882 30 6 0 -0.617433 11.000322 0.958866 31 6 0 -0.707415 10.540694 2.257254 32 1 0 4.028852 12.286848 4.998331 33 1 0 0.053871 12.812404 3.921393 34 1 0 1.008403 7.866687 5.325706 35 1 0 -2.084545 8.968656 4.122053 36 1 0 -2.727089 7.229970 8.978954 37 1 0 -1.115821 6.699046 10.485737 38 1 0 0.474475 5.601298 11.993159 39 1 0 3.099735 4.850828 8.684604 40 1 0 1.485529 5.937260 7.167416 41 1 0 1.940637 8.479183 2.377220 42 1 0 0.521411 10.872265 -0.870340 43 1 0 -1.345842 11.710609 0.596909 44 1 0 -0.908358 10.830173 5.203866 45 1 0 0.195575 9.918110 6.240521 46 1 0 -0.401561 6.452380 3.719442 47 1 0 -2.168131 6.509015 3.625455 48 1 0 -1.191353 7.382911 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841174 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650806 4.215838 4.781374 0.000000 5 N 5.380058 3.414386 5.618622 3.009335 0.000000 6 N 6.192400 4.683655 5.747260 3.118031 1.348478 7 N 7.487675 4.518312 5.757479 4.808700 2.185639 8 N 2.551289 5.224840 7.397073 2.801741 4.519849 9 N 9.329233 12.572955 13.232571 9.015960 10.429849 10 C 7.357324 5.147780 5.797528 4.234686 2.076074 11 C 6.301072 3.302312 5.621509 4.130564 1.343359 12 C 3.965823 2.907138 5.890826 2.415278 1.441416 13 C 3.993314 2.857718 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436820 3.823411 15 C 3.753618 3.991417 5.466274 2.906032 5.033210 16 C 1.732056 4.203543 7.105958 2.959119 4.298891 17 C 1.712432 6.237494 9.477738 4.997964 5.947352 18 C 2.538716 6.272161 8.767041 4.106257 5.462217 19 C 8.172785 11.462206 12.324383 7.987086 9.424525 20 C 3.975968 7.545804 9.497695 4.781332 6.237365 21 C 4.689596 8.625911 10.863488 6.114823 7.253329 22 C 6.060853 9.842606 11.677623 6.992826 8.189354 23 C 6.749918 10.109838 11.270413 6.778953 8.242991 24 C 6.283566 9.211658 9.961845 5.607188 7.366510 25 C 4.971303 7.901876 9.003834 4.474258 6.315816 26 C 5.201645 2.364701 3.614795 2.347822 2.873776 27 C 6.351871 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067615 1.342959 4.018617 4.605156 29 C 7.736388 3.611921 2.346461 4.927956 4.935723 30 C 6.827435 2.344307 3.601858 4.779091 4.378059 31 C 5.525203 1.356578 4.054270 3.667801 3.344500 32 H 8.274194 6.195281 6.191444 4.912753 3.114164 33 H 6.218874 2.663356 5.854387 4.667075 2.126339 34 H 4.151519 4.755544 5.716151 0.971719 3.434689 35 H 2.842292 2.356682 6.088510 3.347928 4.015138 36 H 2.443599 7.126583 10.551163 6.055255 6.847594 37 H 4.412081 8.637380 11.384268 6.628028 7.490653 38 H 6.755331 10.698778 12.728260 8.018079 9.043313 39 H 7.106305 9.653139 9.809857 5.776376 7.690884 40 H 4.913049 7.292576 7.985888 3.601520 5.789087 41 H 6.503335 4.498079 2.584498 2.244266 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895567 43 H 7.261589 2.556965 4.498578 5.743262 5.031803 44 H 3.697530 2.321898 6.404440 3.345359 2.051926 45 H 3.620834 3.891052 6.706743 2.572892 2.055825 46 H 4.226004 4.804992 5.412767 2.561886 5.209363 47 H 3.540306 4.577473 6.403789 3.900651 5.932791 48 H 4.648097 3.726062 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682898 0.000000 9 N 9.796236 12.006376 7.607507 0.000000 10 C 1.318768 1.356101 6.142723 10.849795 0.000000 11 C 2.201876 1.317602 5.759316 11.722273 2.081982 12 C 2.438211 3.586494 3.289137 9.914988 3.465775 13 C 3.204459 4.416964 2.956863 9.967428 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888140 3.133948 10.287122 6.729200 16 C 4.965322 6.461599 1.301107 8.866073 6.183439 17 C 6.448953 8.093917 2.300771 7.744609 7.703681 18 C 5.726584 7.611449 1.376270 6.844334 7.031921 19 C 8.870081 11.088767 6.465766 1.159165 9.978300 20 C 6.204467 8.280973 2.455569 5.378262 7.499948 21 C 7.201211 9.237272 3.728510 4.819447 8.454468 22 C 7.945732 10.063173 4.866932 3.500989 9.153939 23 C 7.816388 10.028630 5.071026 2.586543 8.995742 24 C 6.908044 9.155782 4.228954 3.502547 8.103885 25 C 6.044962 8.246288 2.849687 4.821682 7.312607 26 C 3.639723 4.166818 4.413381 11.320058 4.272179 27 C 4.019890 4.535695 5.173063 11.537785 4.481407 28 C 4.987068 4.958799 6.515461 12.863255 5.143153 29 C 5.577283 5.074908 7.181753 13.920882 5.598533 30 C 5.306202 4.737832 6.659898 13.749192 5.426156 31 C 4.388534 4.271627 5.337401 12.510632 4.783993 32 H 2.094071 2.144406 6.871431 10.871447 1.077299 33 H 3.224688 2.146234 6.090805 12.475491 3.139757 34 H 3.477463 5.394081 1.976848 8.150308 4.720840 35 H 5.068255 5.872965 3.315119 10.915808 6.011615 36 H 7.335425 8.952028 3.340207 7.704442 8.569005 37 H 7.587809 9.486923 4.073728 5.620264 8.821265 38 H 8.809304 10.877810 5.824971 3.481228 9.984930 39 H 7.095611 9.354091 4.862768 3.484678 8.225488 40 H 5.515224 7.699723 2.492517 5.633741 6.776236 41 H 3.965554 4.901131 4.926614 10.764124 4.542934 42 H 6.489398 5.761332 8.250323 14.929348 6.365838 43 H 6.061385 5.212346 7.413740 14.637414 6.087042 44 H 3.281491 3.902379 3.765396 10.639917 4.106206 45 H 2.609663 4.194216 2.692434 8.935562 3.808065 46 H 5.622639 7.067060 2.926172 9.532416 6.707713 47 H 6.655157 7.842924 3.442570 10.482143 7.720813 48 H 5.889239 6.796282 4.133909 11.228985 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864385 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056525 4.643613 4.773672 3.904012 4.684162 18 C 6.702762 4.262980 4.240914 3.657031 4.327077 19 C 10.731168 8.840022 8.887347 8.883175 9.192008 20 C 7.543047 5.242791 5.253155 4.913395 5.438856 21 C 8.522864 6.303625 6.508281 6.130719 6.727524 22 C 9.478053 7.376857 7.568562 7.321251 7.830977 23 C 9.563505 7.551194 7.590085 7.509488 7.869147 24 C 8.703746 6.694659 6.549634 6.559686 6.806583 25 C 7.658288 5.494565 5.295472 5.201500 5.506342 26 C 3.282517 2.527398 1.516877 2.515965 3.004962 27 C 4.006190 3.633793 2.525196 3.555856 3.570380 28 C 4.588029 4.769668 3.793192 4.696824 4.574577 29 C 4.607001 5.105484 4.333715 5.071826 5.082256 30 C 3.983283 4.384745 3.832076 4.405578 4.702850 31 C 3.269319 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077284 2.825529 3.692187 4.707539 5.891280 34 H 4.685746 2.629666 1.919821 2.489255 3.020656 35 H 4.640013 2.755356 2.157844 1.089807 2.154425 36 H 7.922981 5.584534 5.823664 4.937165 5.689667 37 H 8.692490 6.476452 6.810687 6.305115 7.012922 38 H 10.300724 8.246728 8.533941 8.253628 8.808258 39 H 9.012139 7.143598 6.881361 7.027712 7.141161 40 H 7.121596 4.993583 4.564426 4.567916 4.731944 41 H 4.508374 3.890295 2.720843 3.782160 3.658523 42 H 5.430365 6.152464 5.413039 6.115312 6.038827 43 H 4.444120 5.043214 4.676256 5.093722 5.453811 44 H 2.644463 1.086535 2.182126 2.665135 4.135381 45 H 3.275128 1.087446 2.157118 2.844002 4.210130 46 H 6.175320 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815336 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685171 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708830 1.398606 22 C 5.964293 4.393472 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478764 3.710126 1.397988 26 C 3.835227 6.192246 5.725322 10.266961 6.739080 27 C 4.829671 7.190755 6.535543 10.546592 7.370393 28 C 6.072751 8.468968 7.879741 11.890325 8.746489 29 C 6.522133 8.910454 8.509882 12.909596 9.522339 30 C 5.827313 8.131685 7.910423 12.690182 9.049159 31 C 4.498134 6.778734 6.559769 11.432952 7.716134 32 H 7.052065 8.484823 7.715524 10.082904 8.017590 33 H 5.477827 7.192282 7.023124 11.447331 8.015549 34 H 2.482999 4.227714 3.217160 7.095505 3.813925 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824353 2.720937 2.721537 4.571226 2.155255 38 H 6.851553 5.052531 4.635228 2.666326 3.396784 39 H 6.157504 5.874780 4.619336 2.667609 3.396989 40 H 3.755091 4.029921 2.675849 4.581718 2.143748 41 H 4.850899 7.107890 6.276038 9.815126 6.929839 42 H 7.579456 9.970224 9.581981 13.932392 10.590950 43 H 6.471761 8.679162 8.599748 13.561357 9.809286 44 H 3.046473 4.663592 4.600947 9.540899 5.745921 45 H 2.627864 3.925962 3.451820 7.858041 4.312706 46 H 2.745335 4.785564 4.143151 8.473843 5.016532 47 H 2.699554 4.527726 4.395862 9.378646 5.559751 48 H 3.427597 5.714342 5.376035 10.151446 6.476099 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015687 9.055822 9.006736 7.895906 6.684595 27 C 8.710180 9.624356 9.379925 8.153301 7.059974 28 C 10.087088 11.006010 10.744006 9.499085 8.426174 29 C 10.820714 11.836560 11.702810 10.517655 9.367343 30 C 10.277203 11.386847 11.413546 10.326469 9.094302 31 C 8.920625 10.049484 10.131252 9.093653 7.833710 32 H 8.931030 9.494585 9.221106 8.336495 7.697381 33 H 8.978462 10.029714 10.220478 9.389335 8.261593 34 H 5.155914 6.033419 5.851867 4.713760 3.531402 35 H 6.800915 8.063123 8.378447 7.512699 6.140755 36 H 2.911760 4.236140 5.266603 5.286230 4.291456 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292186 9.094491 8.717555 7.434481 6.438744 42 H 11.895468 12.902708 12.743293 11.538722 10.407946 43 H 10.986017 12.145944 12.257735 11.220810 9.958764 44 H 6.703890 7.875563 8.210770 7.454138 6.206307 45 H 5.301632 6.350084 6.570024 5.804387 4.638476 46 H 6.367090 7.341741 7.213442 6.059498 4.839785 47 H 6.751954 7.895624 8.041593 7.077768 5.777315 48 H 7.782851 8.869997 8.853424 7.735781 6.466154 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373253 2.711334 2.385617 1.380278 32 H 5.156845 5.156666 5.741443 6.295161 6.289705 33 H 3.372191 4.275073 4.701568 4.417265 3.537069 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707920 3.937361 4.875455 4.947002 4.035572 36 H 7.235235 8.259379 9.530764 9.937014 9.109776 37 H 8.321556 9.153195 10.512219 11.130727 10.464733 38 H 10.034560 10.649954 12.032432 12.830730 12.332776 39 H 8.115914 8.191255 9.489105 10.602097 10.550860 40 H 5.859767 6.114909 7.462964 8.459442 8.282702 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433403 5.669407 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996870 4.613471 5.525062 5.914068 5.448597 48 H 2.664278 3.040383 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917119 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800940 7.010841 4.403123 3.497063 0.000000 36 H 7.760234 9.330601 8.029709 5.263605 5.198594 37 H 9.090269 9.370316 9.046101 5.701021 6.825397 38 H 10.980999 10.308142 10.831915 7.062011 8.935435 39 H 9.390409 8.351423 9.764843 4.975065 8.040531 40 H 7.078863 7.175702 7.736532 2.709656 5.586505 41 H 3.358034 5.072394 4.972037 3.152425 4.414308 42 H 3.376654 6.981725 5.190707 6.903741 5.944638 43 H 2.129093 6.970790 3.771650 6.532972 4.526657 44 H 2.967609 5.151717 2.549483 3.531440 2.453362 45 H 4.131515 4.674181 3.711519 2.388704 3.253970 46 H 4.352683 7.436742 6.379507 2.562878 3.053879 47 H 4.501122 8.583167 6.690111 3.850260 2.510663 48 H 3.199863 7.605596 5.764115 3.660774 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269022 0.000000 38 H 4.689139 2.450799 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764339 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846404 10.143872 7.368281 5.441919 42 H 10.992163 12.208881 13.901615 11.584576 9.480998 43 H 9.604304 11.088625 13.058015 11.499155 9.193465 44 H 5.524539 6.708756 8.680315 7.995806 5.790235 45 H 4.823596 5.486710 7.197604 6.331274 4.286057 46 H 5.803033 6.808360 8.363383 6.283062 3.964213 47 H 5.430669 6.943122 8.821893 7.489659 5.120706 48 H 6.718785 8.075274 9.859782 7.988875 5.621896 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650315 4.327088 47 H 4.724577 6.817900 6.074934 4.769782 4.903836 48 H 3.318899 5.105522 4.706291 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458241173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059835525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000015 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 258. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 1662. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000003561 0.000001111 2 9 0.000001989 0.000003012 0.000001444 3 9 -0.000001320 -0.000000759 -0.000000361 4 8 -0.000000370 -0.000000800 -0.000000267 5 7 0.000002750 -0.000000954 0.000000994 6 7 0.000003037 -0.000002368 -0.000000319 7 7 0.000004762 -0.000001785 0.000000691 8 7 -0.000000924 0.000000641 -0.000000166 9 7 -0.000002993 -0.000005506 -0.000002353 10 6 0.000003881 -0.000002717 0.000000175 11 6 0.000004280 -0.000000738 0.000000247 12 6 0.000002107 0.000000642 0.000000618 13 6 0.000000114 0.000000592 0.000000505 14 6 -0.000000437 0.000002259 0.000000446 15 6 -0.000002447 0.000002307 0.000000132 16 6 -0.000000793 0.000001850 0.000000621 17 6 -0.000000499 0.000002221 0.000000548 18 6 -0.000000961 0.000000878 -0.000000046 19 6 -0.000002630 -0.000004413 -0.000001847 20 6 -0.000001427 -0.000000548 -0.000000472 21 6 -0.000001021 -0.000000578 -0.000000242 22 6 -0.000001631 -0.000001761 -0.000000855 23 6 -0.000002082 -0.000003189 -0.000001368 24 6 -0.000002657 -0.000003021 -0.000001729 25 6 -0.000001905 -0.000001967 -0.000001103 26 6 0.000000555 0.000000741 0.000000388 27 6 -0.000000332 -0.000000206 -0.000000125 28 6 -0.000000204 0.000000157 -0.000000386 29 6 0.000000622 0.000001224 0.000000589 30 6 0.000001297 0.000002345 0.000000973 31 6 0.000001094 0.000002199 0.000000678 32 1 0.000004208 -0.000004186 -0.000000233 33 1 0.000004458 0.000000910 0.000001239 34 1 -0.000000851 -0.000000687 -0.000000506 35 1 0.000000021 0.000003127 0.000000911 36 1 -0.000000291 0.000002540 0.000000724 37 1 -0.000000364 0.000000368 0.000000012 38 1 -0.000001162 -0.000001878 -0.000000781 39 1 -0.000003119 -0.000004088 -0.000001934 40 1 -0.000002424 -0.000001809 -0.000001055 41 1 -0.000001152 -0.000001000 -0.000000497 42 1 0.000000577 0.000001448 0.000000561 43 1 0.000002009 0.000003236 0.000001436 44 1 0.000002573 0.000001500 0.000001069 45 1 0.000001878 -0.000000117 0.000000361 46 1 -0.000002950 0.000001328 -0.000000294 47 1 -0.000002898 0.000003460 0.000000337 48 1 -0.000002298 0.000002526 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005506 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000078 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= 2.41D-11 DEPred=-2.44D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.08563021D-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: 0.35838 0.64162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.536586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901365 8.099827 6.702083 2 9 0 -1.709362 11.024752 3.033189 3 9 0 2.316036 9.186772 -0.080008 4 8 0 1.179732 8.318062 4.482414 5 7 0 1.080731 11.283609 4.984205 6 7 0 2.361067 11.070220 5.349717 7 7 0 2.169869 13.016206 4.216801 8 7 0 -0.477956 7.325378 6.511306 9 7 0 3.571157 4.011336 12.033619 10 6 0 2.970088 12.136223 4.868177 11 6 0 0.988198 12.440465 4.307643 12 6 0 0.046276 10.312480 5.238151 13 6 0 0.063994 9.133620 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255336 7.085048 3.484846 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169796 7.374135 8.069782 18 6 0 -0.875851 7.028292 7.794871 19 6 0 2.817530 4.523254 11.316926 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.202996 6.285338 10.081248 22 6 0 0.691509 5.673562 10.937463 23 6 0 1.888501 5.153242 10.435205 24 6 0 2.174771 5.253242 9.071254 25 6 0 1.270561 5.864725 8.223000 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219080 9.180637 1.990395 28 6 0 1.312074 9.638367 0.689187 29 6 0 0.412575 10.539327 0.150878 30 6 0 -0.617435 11.000304 0.958853 31 6 0 -0.707419 10.540683 2.257244 32 1 0 4.028823 12.286890 4.998381 33 1 0 0.053862 12.812396 3.921346 34 1 0 1.008404 7.866704 5.325717 35 1 0 -2.084545 8.968644 4.122045 36 1 0 -2.727070 7.230014 8.978972 37 1 0 -1.115773 6.699119 10.485752 38 1 0 0.474517 5.601347 11.993165 39 1 0 3.099688 4.850730 8.684573 40 1 0 1.485488 5.937185 7.167396 41 1 0 1.940651 8.479199 2.377239 42 1 0 0.521420 10.872245 -0.870345 43 1 0 -1.345849 11.710581 0.596887 44 1 0 -0.908379 10.830182 5.203852 45 1 0 0.195550 9.918130 6.240521 46 1 0 -0.401534 6.452382 3.719462 47 1 0 -2.168105 6.509000 3.625462 48 1 0 -1.191325 7.382896 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841161 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650797 4.215838 4.781374 0.000000 5 N 5.380024 3.414394 5.618626 3.009329 0.000000 6 N 6.192359 4.683670 5.747288 3.118034 1.348478 7 N 7.487644 4.518325 5.757473 4.808687 2.185639 8 N 2.551289 5.224847 7.397068 2.801742 4.519860 9 N 9.329232 12.572972 13.232552 9.015958 10.429881 10 C 7.357286 5.147796 5.797550 4.234683 2.076074 11 C 6.301046 3.302318 5.621490 4.130549 1.343359 12 C 3.965793 2.907139 5.890828 2.415277 1.441415 13 C 3.993301 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436822 3.823410 15 C 3.753638 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298886 17 C 1.712432 6.237490 9.477733 4.997955 5.947328 18 C 2.538716 6.272164 8.767035 4.106251 5.462214 19 C 8.172785 11.462222 12.324366 7.987084 9.424555 20 C 3.975968 7.545812 9.497685 4.781328 6.237374 21 C 4.689597 8.625910 10.863470 6.114806 7.253311 22 C 6.060854 9.842610 11.677603 6.992811 8.189347 23 C 6.749918 10.109852 11.270398 6.778950 8.243016 24 C 6.283564 9.211680 9.961838 5.607199 7.366561 25 C 4.971301 7.901896 9.003830 4.474271 6.315864 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827429 2.344307 3.601858 4.779091 4.378068 31 C 5.525194 1.356578 4.054270 3.667802 3.344508 32 H 8.274153 6.195300 6.191479 4.912752 3.114164 33 H 6.218856 2.663354 5.854350 4.667057 2.126339 34 H 4.151508 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347929 4.015141 36 H 2.443599 7.126577 10.551158 6.055245 6.847565 37 H 4.412083 8.637369 11.384245 6.628001 7.490608 38 H 6.755333 10.698777 12.728235 8.018058 9.043292 39 H 7.106303 9.653169 9.809855 5.776398 7.690959 40 H 4.913045 7.292604 7.985893 3.601554 5.789163 41 H 6.503331 4.498079 2.584499 2.244265 3.924341 42 H 8.760332 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697502 2.321898 6.404439 3.345359 2.051926 45 H 3.620793 3.891052 6.706746 2.572892 2.055824 46 H 4.226021 4.804993 5.412768 2.561887 5.209361 47 H 3.540339 4.577472 6.403787 3.900652 5.932791 48 H 4.648117 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682907 0.000000 9 N 9.796260 12.006412 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849822 0.000000 11 C 2.201876 1.317602 5.759328 11.722312 2.081982 12 C 2.438211 3.586494 3.289151 9.915018 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133933 10.287091 6.729204 16 C 4.965315 6.461595 1.301107 8.866071 6.183433 17 C 6.448917 8.093894 2.300771 7.744609 7.703647 18 C 5.726569 7.611445 1.376269 6.844333 7.031909 19 C 8.870102 11.088799 6.465764 1.159165 9.978323 20 C 6.204463 8.280980 2.455568 5.378261 7.499946 21 C 7.201174 9.237251 3.728508 4.819447 8.454433 22 C 7.945707 10.063164 4.866930 3.500990 9.153914 23 C 7.816402 10.028655 5.071024 2.586543 8.995758 24 C 6.908095 9.155836 4.228953 3.502546 8.103938 25 C 6.045010 8.246336 2.849687 4.821681 7.312655 26 C 3.639741 4.166816 4.413382 11.320060 4.272192 27 C 4.019913 4.535688 5.173060 11.537776 4.481422 28 C 4.987095 4.958797 6.515458 12.863244 5.143175 29 C 5.577310 5.074913 7.181752 13.920878 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426181 31 C 4.388554 4.271635 5.337404 12.510639 4.784013 32 H 2.094071 2.144406 6.871434 10.871469 1.077299 33 H 3.224688 2.146233 6.090820 12.475536 3.139757 34 H 3.477469 5.394077 1.976847 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915809 6.011621 36 H 7.335381 8.951999 3.340207 7.704441 8.568963 37 H 7.587740 9.486873 4.073724 5.620265 8.821196 38 H 8.809259 10.877784 5.824969 3.481229 9.984885 39 H 7.095695 9.354173 4.862768 3.484676 8.225575 40 H 5.515310 7.699800 2.492518 5.633741 6.776321 41 H 3.965572 4.901118 4.926609 10.764108 4.542944 42 H 6.489427 5.761337 8.250321 14.929342 6.365866 43 H 6.061409 5.212361 7.413743 14.637423 6.087068 44 H 3.281489 3.902381 3.765415 10.639954 4.106206 45 H 2.609657 4.194217 2.692451 8.935598 3.808061 46 H 5.622644 7.067053 2.926150 9.532375 6.707714 47 H 6.655162 7.842921 3.442553 10.482106 7.720816 48 H 5.889250 6.796279 4.133895 11.228952 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056510 4.643596 4.773664 3.904012 4.684170 18 C 6.702764 4.262982 4.240912 3.657029 4.327070 19 C 10.731204 8.840050 8.887352 8.883170 9.191980 20 C 7.543061 5.242804 5.253157 4.913392 5.438840 21 C 8.522855 6.303618 6.508271 6.130715 6.727516 22 C 9.478055 7.376858 7.568555 7.321246 7.830963 23 C 9.563535 7.551218 7.590089 7.509483 7.869122 24 C 8.703799 6.694703 6.549650 6.559682 6.806548 25 C 7.658336 5.494608 5.295489 5.201497 5.506309 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006173 3.633794 2.525196 3.555855 3.570380 28 C 4.588013 4.769669 3.793192 4.696823 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122995 6.638068 7.567846 33 H 1.077284 2.825529 3.692174 4.707534 5.891269 34 H 4.685742 2.629672 1.919821 2.489252 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922962 5.584513 5.823654 4.937167 5.689678 37 H 8.692455 6.476422 6.810666 6.305110 7.012924 38 H 10.300711 8.246719 8.533929 8.253623 8.808249 39 H 9.012214 7.143659 6.881386 7.027709 7.141118 40 H 7.121667 4.993648 4.564457 4.567913 4.731899 41 H 4.508354 3.890295 2.720843 3.782160 3.658522 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835226 6.192240 5.725320 10.266962 6.739079 27 C 4.829670 7.190749 6.535538 10.546584 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509878 12.909592 9.522335 30 C 5.827312 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778730 6.559769 11.432959 7.716137 32 H 7.052057 8.484784 7.715506 10.082920 8.017582 33 H 5.477829 7.192278 7.023134 11.447373 8.015571 34 H 2.482995 4.227703 3.217153 7.095504 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029917 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663581 4.600956 9.540933 5.745941 45 H 2.627857 3.925935 3.451820 7.858075 4.312721 46 H 2.745333 4.785568 4.143139 8.473804 5.016509 47 H 2.699556 4.527742 4.395857 9.378612 5.559734 48 H 3.427598 5.714350 5.376029 10.151415 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015676 9.055814 9.006737 7.895917 6.684606 27 C 8.710164 9.624341 9.379918 8.153302 7.059978 28 C 10.087073 11.005995 10.743997 9.499084 8.426175 29 C 10.820703 11.836549 11.702806 10.517658 9.367348 30 C 10.277196 11.386842 11.413549 10.326479 9.094313 31 C 8.920619 10.049481 10.131258 9.093668 7.833725 32 H 8.930983 9.494550 9.221116 8.336547 7.697427 33 H 8.978467 10.029728 10.220514 9.389389 8.261642 34 H 5.155898 6.033406 5.851864 4.713771 3.531415 35 H 6.800916 8.063124 8.378448 7.512700 6.140756 36 H 2.911765 4.236143 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292166 9.094471 8.717542 7.434477 6.438744 42 H 11.895457 12.902696 12.743288 11.538724 10.407949 43 H 10.986012 12.145943 12.257741 11.220823 9.958776 44 H 6.703892 7.875574 8.210800 7.454185 6.206351 45 H 5.301622 6.350086 6.570055 5.804442 4.638530 46 H 6.367075 7.341719 7.213406 6.059452 4.839741 47 H 6.751952 7.895613 8.041563 7.077722 5.777272 48 H 7.782842 8.869982 8.853397 7.735745 6.466122 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156689 5.741476 6.295197 6.289738 33 H 3.372166 4.275041 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235228 8.259373 9.530760 9.937010 9.109772 37 H 8.321536 9.153172 10.512198 11.130709 10.464719 38 H 10.034546 10.649934 12.032412 12.830715 12.332766 39 H 8.115933 8.191264 9.489111 10.602107 10.550877 40 H 5.859790 6.114924 7.462975 8.459455 8.282720 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917099 4.151683 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760229 9.330551 8.029704 5.263593 5.198597 37 H 9.090254 9.370234 9.046084 5.700995 6.825396 38 H 10.980992 10.308083 10.831918 7.061992 8.935436 39 H 9.390432 8.351514 9.764913 4.975086 8.040533 40 H 7.078886 7.175788 7.736596 2.709692 5.586506 41 H 3.358034 5.072412 4.972005 3.152421 4.414308 42 H 3.376654 6.981765 5.190675 6.903739 5.944637 43 H 2.129093 6.970823 3.771633 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352684 7.436746 6.379492 2.562867 3.053879 47 H 4.501121 8.583171 6.690103 3.850251 2.510663 48 H 3.199863 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269034 0.000000 38 H 4.689144 2.450799 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764332 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846378 10.143846 7.368285 5.441931 42 H 10.992160 12.208863 13.901599 11.584584 9.481008 43 H 9.604301 11.088613 13.058009 11.499175 9.193484 44 H 5.524524 6.708737 8.680316 7.995866 5.790295 45 H 4.823565 5.486673 7.197593 6.331347 4.286136 46 H 5.803040 6.808355 8.363365 6.283007 3.964155 47 H 5.430689 6.943136 8.821890 7.489600 5.120645 48 H 6.718796 8.075275 9.859771 7.988831 5.621854 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817897 6.074933 4.769784 4.903831 48 H 3.318896 5.105520 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458384217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059978522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2529 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3167 437. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000091 0.000003438 0.000001016 2 9 0.000002053 0.000003011 0.000001374 3 9 -0.000001166 -0.000000813 -0.000000472 4 8 -0.000000539 -0.000000715 -0.000000335 5 7 0.000003110 -0.000000762 0.000000572 6 7 0.000002915 -0.000002319 -0.000000098 7 7 0.000004781 -0.000001766 0.000000578 8 7 -0.000000996 0.000000671 -0.000000034 9 7 -0.000002983 -0.000005480 -0.000002303 10 6 0.000003929 -0.000002941 0.000000094 11 6 0.000004152 -0.000000463 0.000000747 12 6 0.000002067 0.000000437 0.000000578 13 6 0.000000260 0.000000537 0.000000278 14 6 -0.000000609 0.000002155 0.000000475 15 6 -0.000002373 0.000002372 0.000000166 16 6 -0.000000604 0.000001911 0.000000477 17 6 -0.000000493 0.000002217 0.000000559 18 6 -0.000000895 0.000000798 -0.000000059 19 6 -0.000002656 -0.000004420 -0.000001928 20 6 -0.000001377 -0.000000566 -0.000000434 21 6 -0.000001042 -0.000000588 -0.000000420 22 6 -0.000001442 -0.000001870 -0.000000881 23 6 -0.000002150 -0.000003148 -0.000001422 24 6 -0.000002551 -0.000003083 -0.000001480 25 6 -0.000002118 -0.000001817 -0.000001045 26 6 0.000000444 0.000000829 0.000000349 27 6 -0.000000385 -0.000000130 -0.000000161 28 6 -0.000000289 0.000000100 -0.000000053 29 6 0.000000525 0.000001314 0.000000517 30 6 0.000001322 0.000002320 0.000000950 31 6 0.000001153 0.000002129 0.000000870 32 1 0.000004207 -0.000004158 -0.000000264 33 1 0.000004415 0.000000768 0.000001224 34 1 -0.000000829 -0.000000736 -0.000000414 35 1 0.000000057 0.000003160 0.000000933 36 1 -0.000000294 0.000002604 0.000000705 37 1 -0.000000388 0.000000343 0.000000009 38 1 -0.000001160 -0.000001899 -0.000000801 39 1 -0.000003151 -0.000004051 -0.000001917 40 1 -0.000002415 -0.000001781 -0.000001074 41 1 -0.000001122 -0.000001033 -0.000000555 42 1 0.000000562 0.000001462 0.000000551 43 1 0.000002036 0.000003232 0.000001427 44 1 0.000002519 0.000001528 0.000001035 45 1 0.000001875 -0.000000069 0.000000435 46 1 -0.000002972 0.000001303 -0.000000292 47 1 -0.000002947 0.000003403 0.000000324 48 1 -0.000002344 0.000002568 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 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= -8.64D-12 DEPred=-4.54D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.62049981D-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: 0.86192 0.13808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.229279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901367 8.099823 6.702081 2 9 0 -1.709361 11.024755 3.033191 3 9 0 2.316034 9.186771 -0.080010 4 8 0 1.179731 8.318059 4.482412 5 7 0 1.080734 11.283606 4.984204 6 7 0 2.361071 11.070215 5.349712 7 7 0 2.169872 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571160 4.011344 12.033622 10 6 0 2.970092 12.136218 4.868173 11 6 0 0.988201 12.440464 4.307645 12 6 0 0.046278 10.312478 5.238152 13 6 0 0.063993 9.133619 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255339 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169799 7.374130 8.069781 18 6 0 -0.875852 7.028291 7.794870 19 6 0 2.817532 4.523261 11.316928 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203000 6.285332 10.081247 22 6 0 0.691505 5.673558 10.937462 23 6 0 1.888502 5.153246 10.435207 24 6 0 2.174775 5.253252 9.071257 25 6 0 1.270564 5.864732 8.223002 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638367 0.689187 29 6 0 0.412575 10.539329 0.150879 30 6 0 -0.617434 11.000307 0.958855 31 6 0 -0.707419 10.540685 2.257245 32 1 0 4.028827 12.286883 4.998375 33 1 0 0.053864 12.812397 3.921352 34 1 0 1.008403 7.866701 5.325716 35 1 0 -2.084546 8.968646 4.122046 36 1 0 -2.727073 7.230008 8.978970 37 1 0 -1.115780 6.699107 10.485750 38 1 0 0.474511 5.601338 11.993164 39 1 0 3.099696 4.850746 8.684577 40 1 0 1.485494 5.937197 7.167398 41 1 0 1.940649 8.479197 2.377237 42 1 0 0.521420 10.872247 -0.870344 43 1 0 -1.345848 11.710585 0.596890 44 1 0 -0.908377 10.830181 5.203854 45 1 0 0.195553 9.918127 6.240521 46 1 0 -0.401538 6.452382 3.719460 47 1 0 -2.168109 6.509003 3.625461 48 1 0 -1.191329 7.382898 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380029 3.414394 5.618625 3.009330 0.000000 6 N 6.192365 4.683668 5.747284 3.118033 1.348478 7 N 7.487648 4.518323 5.757474 4.808688 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519859 9 N 9.329232 12.572969 13.232553 9.015957 10.429875 10 C 7.357291 5.147794 5.797546 4.234683 2.076074 11 C 6.301050 3.302318 5.621492 4.130551 1.343359 12 C 3.965797 2.907139 5.890827 2.415277 1.441415 13 C 3.993303 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753636 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947331 18 C 2.538716 6.272164 8.767035 4.106252 5.462214 19 C 8.172785 11.462219 12.324367 7.987083 9.424549 20 C 3.975968 7.545811 9.497685 4.781328 6.237372 21 C 4.689597 8.625911 10.863472 6.114808 7.253314 22 C 6.060854 9.842610 11.677605 6.992812 8.189348 23 C 6.749918 10.109850 11.270399 6.778950 8.243011 24 C 6.283564 9.211677 9.961837 5.607196 7.366553 25 C 4.971302 7.901893 9.003830 4.474268 6.315856 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605161 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827430 2.344307 3.601858 4.779091 4.378067 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274158 6.195298 6.191474 4.912752 3.114164 33 H 6.218859 2.663354 5.854355 4.667059 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126578 10.551159 6.055246 6.847569 37 H 4.412083 8.637372 11.384248 6.628004 7.490615 38 H 6.755333 10.698777 12.728238 8.018060 9.043295 39 H 7.106303 9.653164 9.809854 5.776393 7.690947 40 H 4.913046 7.292600 7.985891 3.601548 5.789150 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031812 44 H 3.697506 2.321898 6.404439 3.345359 2.051926 45 H 3.620798 3.891052 6.706745 2.572891 2.055824 46 H 4.226019 4.804993 5.412768 2.561886 5.209361 47 H 3.540335 4.577472 6.403787 3.900652 5.932791 48 H 4.648115 3.726064 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796255 12.006405 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849816 0.000000 11 C 2.201876 1.317602 5.759326 11.722305 2.081982 12 C 2.438211 3.586494 3.289149 9.915013 3.465775 13 C 3.204465 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464152 10.010025 5.716710 15 C 5.695410 6.888136 3.133935 10.287095 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448921 8.093897 2.300771 7.744609 7.703651 18 C 5.726571 7.611445 1.376269 6.844333 7.031910 19 C 8.870097 11.088793 6.465765 1.159165 9.978318 20 C 6.204463 8.280979 2.455568 5.378261 7.499946 21 C 7.201179 9.237254 3.728508 4.819447 8.454438 22 C 7.945710 10.063165 4.866930 3.500989 9.153917 23 C 7.816399 10.028650 5.071024 2.586543 8.995754 24 C 6.908086 9.155827 4.228953 3.502546 8.103929 25 C 6.045001 8.246328 2.849687 4.821681 7.312646 26 C 3.639738 4.166816 4.413382 11.320058 4.272190 27 C 4.019909 4.535689 5.173060 11.537776 4.481420 28 C 4.987091 4.958797 6.515458 12.863244 5.143171 29 C 5.577306 5.074912 7.181752 13.920877 5.598555 30 C 5.306223 4.737840 6.659900 13.749195 5.426178 31 C 4.388551 4.271634 5.337404 12.510638 4.784010 32 H 2.094071 2.144406 6.871433 10.871463 1.077299 33 H 3.224689 2.146233 6.090818 12.475529 3.139757 34 H 3.477468 5.394077 1.976846 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915808 6.011620 36 H 7.335387 8.952003 3.340207 7.704442 8.568969 37 H 7.587750 9.486882 4.073725 5.620265 8.821207 38 H 8.809266 10.877788 5.824969 3.481228 9.984892 39 H 7.095681 9.354159 4.862768 3.484677 8.225560 40 H 5.515296 7.699787 2.492518 5.633741 6.776306 41 H 3.965569 4.901119 4.926610 10.764109 4.542942 42 H 6.489423 5.761336 8.250321 14.929341 6.365862 43 H 6.061405 5.212359 7.413743 14.637421 6.087065 44 H 3.281490 3.902381 3.765412 10.639948 4.106206 45 H 2.609658 4.194217 2.692449 8.935592 3.808062 46 H 5.622643 7.067054 2.926153 9.532380 6.707714 47 H 6.655161 7.842922 3.442556 10.482112 7.720815 48 H 5.889248 6.796279 4.133897 11.228956 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056512 4.643598 4.773665 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731198 8.840045 8.887351 8.883171 9.191983 20 C 7.543059 5.242802 5.253156 4.913393 5.438842 21 C 8.522857 6.303619 6.508272 6.130716 6.727517 22 C 9.478055 7.376858 7.568556 7.321247 7.830965 23 C 9.563530 7.551215 7.590088 7.509484 7.869125 24 C 8.703791 6.694696 6.549647 6.559682 6.806553 25 C 7.658328 5.494601 5.295485 5.201497 5.506314 26 C 3.282506 2.527399 1.516877 2.515965 3.004962 27 C 4.006175 3.633794 2.525196 3.555856 3.570380 28 C 4.588015 4.769669 3.793192 4.696824 4.574576 29 C 4.606991 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692176 4.707535 5.891271 34 H 4.685742 2.629672 1.919821 2.489252 3.020648 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922965 5.584516 5.823655 4.937167 5.689676 37 H 8.692462 6.476428 6.810670 6.305111 7.012923 38 H 10.300714 8.246721 8.533930 8.253624 8.808249 39 H 9.012201 7.143649 6.881381 7.027709 7.141124 40 H 7.121655 4.993638 4.564452 4.567913 4.731905 41 H 4.508356 3.890295 2.720843 3.782160 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791720 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072751 8.468965 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509879 12.909592 9.522335 30 C 5.827313 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432958 7.716136 32 H 7.052058 8.484789 7.715508 10.082916 8.017583 33 H 5.477829 7.192280 7.023133 11.447366 8.015568 34 H 2.482995 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635229 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107883 6.276030 9.815113 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561363 9.809289 44 H 3.046475 4.663583 4.600955 9.540928 5.745938 45 H 2.627858 3.925939 3.451820 7.858070 4.312719 46 H 2.745333 4.785567 4.143140 8.473809 5.016511 47 H 2.699555 4.527740 4.395857 9.378617 5.559736 48 H 3.427598 5.714349 5.376029 10.151419 6.476085 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015677 9.055815 9.006736 7.895914 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743997 9.499083 8.426174 29 C 10.820704 11.836550 11.702805 10.517657 9.367346 30 C 10.277197 11.386842 11.413548 10.326477 9.094311 31 C 8.920621 10.049482 10.131257 9.093665 7.833722 32 H 8.930990 9.494554 9.221113 8.336537 7.697419 33 H 8.978467 10.029727 10.220509 9.389380 8.261634 34 H 5.155900 6.033407 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717543 7.434476 6.438743 42 H 11.895458 12.902697 12.743287 11.538723 10.407947 43 H 10.986014 12.145943 12.257740 11.220821 9.958774 44 H 6.703892 7.875573 8.210796 7.454178 6.206345 45 H 5.301624 6.350086 6.570050 5.804433 4.638522 46 H 6.367076 7.341721 7.213411 6.059458 4.839747 47 H 6.751952 7.895614 8.041567 7.077729 5.777278 48 H 7.782843 8.869984 8.853401 7.735750 6.466126 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156861 5.156686 5.741471 6.295192 6.289733 33 H 3.372170 4.275045 4.701537 4.417237 3.537047 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321539 9.153175 10.512201 11.130712 10.464721 38 H 10.034548 10.649937 12.032414 12.830717 12.332768 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859786 6.114920 7.462972 8.459452 8.282717 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744130 0.000000 33 H 2.917101 4.151683 0.000000 34 H 4.416984 5.363592 5.229081 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330558 8.029706 5.263594 5.198597 37 H 9.090257 9.370246 9.046088 5.700998 6.825397 38 H 10.980993 10.308091 10.831918 7.061995 8.935437 39 H 9.390427 8.351498 9.764902 4.975082 8.040532 40 H 7.078882 7.175774 7.736586 2.709686 5.586505 41 H 3.358034 5.072409 4.972010 3.152422 4.414308 42 H 3.376654 6.981759 5.190679 6.903739 5.944637 43 H 2.129093 6.970819 3.771635 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711526 2.388711 3.253967 46 H 4.352684 7.436745 6.379494 2.562868 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605605 5.764101 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289724 0.000000 40 H 4.764333 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846381 10.143849 7.368283 5.441928 42 H 10.992161 12.208866 13.901601 11.584581 9.481006 43 H 9.604302 11.088615 13.058011 11.499171 9.193480 44 H 5.524527 6.708741 8.680316 7.995857 5.790286 45 H 4.823569 5.486679 7.197595 6.331335 4.286123 46 H 5.803039 6.808355 8.363367 6.283014 3.964163 47 H 5.430686 6.943134 8.821890 7.489609 5.120654 48 H 6.718794 8.075274 9.859772 7.988837 5.621859 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105521 4.706292 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458634956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060229260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 -0.000000148 0.000003463 0.000001020 2 9 0.000002083 0.000002996 0.000001353 3 9 -0.000001155 -0.000000812 -0.000000480 4 8 -0.000000540 -0.000000719 -0.000000335 5 7 0.000003065 -0.000000767 0.000000536 6 7 0.000002914 -0.000002283 -0.000000016 7 7 0.000004770 -0.000001808 0.000000562 8 7 -0.000001057 0.000000613 0.000000063 9 7 -0.000003016 -0.000005482 -0.000002340 10 6 0.000003941 -0.000002916 0.000000072 11 6 0.000004171 -0.000000447 0.000000737 12 6 0.000002032 0.000000443 0.000000576 13 6 0.000000249 0.000000555 0.000000274 14 6 -0.000000596 0.000002143 0.000000432 15 6 -0.000002346 0.000002366 0.000000171 16 6 -0.000000540 0.000001905 0.000000492 17 6 -0.000000420 0.000002214 0.000000572 18 6 -0.000000836 0.000000801 -0.000000127 19 6 -0.000002474 -0.000004528 -0.000001742 20 6 -0.000001389 -0.000000559 -0.000000417 21 6 -0.000001044 -0.000000541 -0.000000527 22 6 -0.000001568 -0.000001786 -0.000000834 23 6 -0.000002196 -0.000003120 -0.000001465 24 6 -0.000002554 -0.000003083 -0.000001645 25 6 -0.000002216 -0.000001791 -0.000001041 26 6 0.000000424 0.000000849 0.000000336 27 6 -0.000000388 -0.000000121 -0.000000142 28 6 -0.000000287 0.000000104 -0.000000063 29 6 0.000000507 0.000001320 0.000000521 30 6 0.000001325 0.000002301 0.000000971 31 6 0.000001140 0.000002135 0.000000877 32 1 0.000004200 -0.000004155 -0.000000259 33 1 0.000004441 0.000000743 0.000001223 34 1 -0.000000823 -0.000000748 -0.000000404 35 1 0.000000048 0.000003169 0.000000938 36 1 -0.000000295 0.000002610 0.000000702 37 1 -0.000000360 0.000000350 0.000000021 38 1 -0.000001141 -0.000001894 -0.000000766 39 1 -0.000003130 -0.000004092 -0.000001916 40 1 -0.000002415 -0.000001806 -0.000001054 41 1 -0.000001114 -0.000001034 -0.000000548 42 1 0.000000562 0.000001460 0.000000548 43 1 0.000002034 0.000003224 0.000001424 44 1 0.000002552 0.000001516 0.000001032 45 1 0.000001881 -0.000000064 0.000000433 46 1 -0.000002986 0.000001312 -0.000000294 47 1 -0.000002962 0.000003393 0.000000325 48 1 -0.000002345 0.000002570 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000039 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= 9.09D-12 DEPred=-1.23D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.12493602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69736 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00001 -0.00001 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D5 1.22531 -0.00000 0.00000 0.00002 0.00002 1.22532 D6 -0.87094 0.00000 0.00000 0.00002 0.00002 -0.87092 D7 -2.95284 -0.00000 0.00000 0.00002 0.00002 -2.95282 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.367519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099876 6.702102 2 9 0 -1.709381 11.024731 3.033164 3 9 0 2.316066 9.186778 -0.079987 4 8 0 1.179740 8.318093 4.482434 5 7 0 1.080702 11.283634 4.984208 6 7 0 2.361030 11.070267 5.349761 7 7 0 2.169842 13.016225 4.216796 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571144 4.011264 12.033585 10 6 0 2.970052 12.136267 4.868215 11 6 0 0.988175 12.440473 4.307615 12 6 0 0.046251 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255435 8.315255 4.392888 15 6 0 -1.255304 7.085036 3.484858 16 6 0 -1.424477 7.891943 5.821397 17 6 0 -2.169776 7.374180 8.069800 18 6 0 -0.875842 7.028307 7.794876 19 6 0 2.817520 4.523199 11.316900 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202958 6.285390 10.081257 22 6 0 0.691542 5.673596 10.937464 23 6 0 1.888496 5.153205 10.435187 24 6 0 2.174733 5.253153 9.071225 25 6 0 1.270528 5.864653 8.222979 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219094 9.180646 1.990408 28 6 0 1.312093 9.638366 0.689197 29 6 0 0.412586 10.539309 0.150873 30 6 0 -0.617437 11.000279 0.958836 31 6 0 -0.707426 10.540669 2.257230 32 1 0 4.028782 12.286949 4.998447 33 1 0 0.053846 12.812386 3.921285 34 1 0 1.008406 7.866726 5.325732 35 1 0 -2.084544 8.968628 4.122034 36 1 0 -2.727042 7.230074 8.978997 37 1 0 -1.115702 6.699229 10.485774 38 1 0 0.474577 5.601423 11.993175 39 1 0 3.099621 4.850586 8.684530 40 1 0 1.485427 5.937073 7.167366 41 1 0 1.940673 8.479222 2.377264 42 1 0 0.521434 10.872220 -0.870352 43 1 0 -1.345858 11.710543 0.596859 44 1 0 -0.908409 10.830192 5.203833 45 1 0 0.195516 9.918156 6.240521 46 1 0 -0.401498 6.452383 3.719489 47 1 0 -2.168068 6.508980 3.625469 48 1 0 -1.191285 7.382876 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841143 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650785 4.215839 4.781374 0.000000 5 N 5.379978 3.414406 5.618631 3.009322 0.000000 6 N 6.192305 4.683689 5.747323 3.118039 1.348478 7 N 7.487601 4.518341 5.757464 4.808671 2.185640 8 N 2.551289 5.224857 7.397061 2.801743 4.519875 9 N 9.329232 12.572996 13.232528 9.015956 10.429927 10 C 7.357234 5.147817 5.797577 4.234678 2.076074 11 C 6.301009 3.302327 5.621466 4.130530 1.343360 12 C 3.965751 2.907141 5.890829 2.415276 1.441415 13 C 3.993285 2.857719 4.868011 1.403926 2.493365 14 C 2.843919 3.065318 5.789800 2.436823 3.823411 15 C 3.753666 3.991417 5.466272 2.906033 5.033209 16 C 1.732055 4.203543 7.105955 2.959117 4.298880 17 C 1.712432 6.237483 9.477727 4.997942 5.947295 18 C 2.538716 6.272168 8.767026 4.106243 5.462208 19 C 8.172784 11.462244 12.324344 7.987081 9.424596 20 C 3.975968 7.545823 9.497671 4.781321 6.237385 21 C 4.689599 8.625907 10.863444 6.114781 7.253284 22 C 6.060855 9.842613 11.677575 6.992790 8.189336 23 C 6.749917 10.109871 11.270378 6.778947 8.243049 24 C 6.283561 9.211712 9.961830 5.607216 7.366635 25 C 4.971298 7.901926 9.003827 4.474291 6.315934 26 C 5.201627 2.364701 3.614795 2.347823 2.873785 27 C 6.351861 3.614410 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605168 29 C 7.736380 3.611922 2.346460 4.927956 4.935740 30 C 6.827421 2.344307 3.601858 4.779091 4.378080 31 C 5.525182 1.356578 4.054270 3.667802 3.344519 32 H 8.274096 6.195324 6.191523 4.912751 3.114164 33 H 6.218830 2.663351 5.854302 4.667033 2.126340 34 H 4.151494 4.755547 5.716145 0.971719 3.434694 35 H 2.842296 2.356681 6.088509 3.347931 4.015144 36 H 2.443601 7.126569 10.551153 6.055230 6.847525 37 H 4.412086 8.637350 11.384210 6.627961 7.490540 38 H 6.755336 10.698773 12.728201 8.018028 9.043258 39 H 7.106300 9.653213 9.809857 5.776431 7.691068 40 H 4.913039 7.292646 7.985904 3.601605 5.789274 41 H 6.503327 4.498079 2.584500 2.244264 3.924339 42 H 8.760329 4.498581 2.585748 5.967349 5.895585 43 H 7.261573 2.556965 4.498578 5.743263 5.031827 44 H 3.697463 2.321897 6.404437 3.345359 2.051927 45 H 3.620738 3.891051 6.706749 2.572892 2.055823 46 H 4.226044 4.804994 5.412771 2.561888 5.209359 47 H 3.540384 4.577470 6.403785 3.900653 5.932790 48 H 4.648144 3.726065 4.680291 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796296 12.006463 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849862 0.000000 11 C 2.201876 1.317602 5.759344 11.722367 2.081982 12 C 2.438211 3.586493 3.289171 9.915059 3.465775 13 C 3.204475 4.416954 2.956873 9.967443 4.226277 14 C 4.645914 5.819162 2.464149 10.010017 5.716713 15 C 5.695419 6.888132 3.133913 10.287050 6.729208 16 C 4.965304 6.461590 1.301107 8.866069 6.183424 17 C 6.448866 8.093862 2.300771 7.744608 7.703600 18 C 5.726549 7.611439 1.376269 6.844332 7.031891 19 C 8.870132 11.088844 6.465762 1.159165 9.978357 20 C 6.204460 8.280991 2.455567 5.378260 7.499944 21 C 7.201121 9.237219 3.728504 4.819448 8.454381 22 C 7.945670 10.063148 4.866927 3.500990 9.153879 23 C 7.816424 10.028691 5.071022 2.586543 8.995782 24 C 6.908171 9.155916 4.228952 3.502546 8.104016 25 C 6.045080 8.246408 2.849688 4.821681 7.312726 26 C 3.639765 4.166813 4.413384 11.320063 4.272209 27 C 4.019942 4.535679 5.173058 11.537766 4.481442 28 C 4.987130 4.958792 6.515455 12.863231 5.143203 29 C 5.577346 5.074918 7.181751 13.920873 5.598591 30 C 5.306258 4.737854 6.659902 13.749203 5.426213 31 C 4.388581 4.271644 5.337409 12.510651 4.784038 32 H 2.094071 2.144407 6.871438 10.871502 1.077299 33 H 3.224689 2.146232 6.090840 12.475598 3.139757 34 H 3.477477 5.394072 1.976845 8.150307 4.720843 35 H 5.068267 5.872974 3.315122 10.915810 6.011628 36 H 7.335320 8.951959 3.340207 7.704440 8.568905 37 H 7.587640 9.486797 4.073719 5.620267 8.821096 38 H 8.809195 10.877742 5.824965 3.481230 9.984820 39 H 7.095819 9.354294 4.862769 3.484675 8.225704 40 H 5.515437 7.699914 2.492521 5.633741 6.776445 41 H 3.965596 4.901101 4.926603 10.764089 4.542955 42 H 6.489464 5.761344 8.250319 14.929335 6.365902 43 H 6.061440 5.212379 7.413747 14.637435 6.087102 44 H 3.281488 3.902385 3.765440 10.640004 4.106206 45 H 2.609649 4.194218 2.692474 8.935649 3.808057 46 H 5.622651 7.067045 2.926122 9.532320 6.707716 47 H 6.655167 7.842918 3.442531 10.482058 7.720820 48 H 5.889263 6.796275 4.133877 11.228907 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864369 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504518 1.499468 2.477727 17 C 7.056487 4.643571 4.773652 3.904013 4.684181 18 C 6.702767 4.262984 4.240909 3.657027 4.327062 19 C 10.731253 8.840088 8.887360 8.883164 9.191942 20 C 7.543079 5.242821 5.253158 4.913389 5.438819 21 C 8.522838 6.303604 6.508255 6.130709 6.727506 22 C 9.478054 7.376858 7.568545 7.321240 7.830946 23 C 9.563576 7.551252 7.590096 7.509477 7.869087 24 C 8.703876 6.694767 6.549673 6.559677 6.806500 25 C 7.658407 5.494670 5.295514 5.201493 5.506265 26 C 3.282490 2.527400 1.516877 2.515965 3.004962 27 C 4.006150 3.633794 2.525196 3.555856 3.570380 28 C 4.587992 4.769671 3.793193 4.696824 4.574576 29 C 4.606976 5.105488 4.333715 5.071824 5.082255 30 C 3.983273 4.384749 3.832076 4.405577 4.702849 31 C 3.269311 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123003 6.638072 7.567854 33 H 1.077284 2.825530 3.692157 4.707527 5.891254 34 H 4.685737 2.629680 1.919823 2.489247 3.020635 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922935 5.584483 5.823640 4.937169 5.689693 37 H 8.692400 6.476375 6.810635 6.305103 7.012928 38 H 10.300690 8.246702 8.533910 8.253616 8.808238 39 H 9.012323 7.143747 6.881423 7.027705 7.141060 40 H 7.121772 4.993742 4.564504 4.567910 4.731838 41 H 4.508327 3.890294 2.720842 3.782159 3.658522 42 H 5.430342 6.152467 5.413039 6.115311 6.038825 43 H 4.444122 5.043219 4.676257 5.093721 5.453811 44 H 2.644474 1.086535 2.182126 2.665139 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175298 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687291 3.498992 2.164361 1.088462 48 H 5.815316 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466149 4.219097 0.000000 21 C 4.713759 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393475 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447257 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192231 5.725316 10.266965 6.739078 27 C 4.829669 7.190742 6.535531 10.546575 7.370379 28 C 6.072749 8.468958 7.879730 11.890304 8.746474 29 C 6.522131 8.910445 8.509874 12.909588 9.522331 30 C 5.827312 8.131676 7.910422 12.690192 9.049162 31 C 4.498132 6.778723 6.559769 11.432970 7.716141 32 H 7.052046 8.484729 7.715482 10.082947 8.017572 33 H 5.477830 7.192271 7.023147 11.447430 8.015599 34 H 2.482990 4.227689 3.217143 7.095503 3.813914 35 H 2.117256 4.258449 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666327 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029910 2.675846 4.581719 2.143747 41 H 4.850895 7.107874 6.276020 9.815094 6.929815 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471760 8.679155 8.599750 13.561376 9.809294 44 H 3.046477 4.663565 4.600967 9.540980 5.745966 45 H 2.627847 3.925899 3.451819 7.858123 4.312742 46 H 2.745330 4.785574 4.143123 8.473752 5.016477 47 H 2.699558 4.527764 4.395850 9.378567 5.559712 48 H 3.427598 5.714361 5.376020 10.151374 6.476063 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420636 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006739 7.895934 6.684624 27 C 8.710142 9.624319 9.379908 8.153307 7.059985 28 C 10.087052 11.005974 10.743986 9.499086 8.426180 29 C 10.820686 11.836534 11.702801 10.517666 9.367356 30 C 10.277185 11.386834 11.413554 10.326496 9.094329 31 C 8.920610 10.049476 10.131267 9.093689 7.833746 32 H 8.930917 9.494500 9.221132 8.336624 7.697496 33 H 8.978467 10.029743 10.220564 9.389465 8.261711 34 H 5.155874 6.033387 5.851862 4.713788 3.531436 35 H 6.800917 8.063125 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140630 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292138 9.094443 8.717525 7.434475 6.438745 42 H 11.895440 12.902680 12.743281 11.538729 10.407955 43 H 10.986005 12.145939 12.257750 11.220844 9.958795 44 H 6.703891 7.875586 8.210842 7.454251 6.206415 45 H 5.301605 6.350087 6.570096 5.804519 4.638607 46 H 6.367055 7.341690 7.213358 6.059389 4.839681 47 H 6.751951 7.895600 8.041523 7.077660 5.777213 48 H 7.782831 8.869962 8.853361 7.735697 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156888 5.156720 5.741518 6.295244 6.289779 33 H 3.372134 4.274999 4.701487 4.417191 3.537011 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035570 36 H 7.235219 8.259364 9.530753 9.937005 9.109767 37 H 8.321507 9.153139 10.512166 11.130681 10.464695 38 H 10.034526 10.649905 12.032384 12.830693 12.332752 39 H 8.115962 8.191281 9.489123 10.602124 10.550905 40 H 5.859825 6.114948 7.462994 8.459476 8.282749 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996868 4.613469 5.525059 5.914064 5.448592 48 H 2.664276 3.040378 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744165 0.000000 33 H 2.917072 4.151683 0.000000 34 H 4.416984 5.363596 5.229073 0.000000 35 H 2.800939 7.010857 4.403123 3.497059 0.000000 36 H 7.760221 9.330483 8.029694 5.263577 5.198602 37 H 9.090230 9.370117 9.046052 5.700958 6.825395 38 H 10.980979 10.307999 10.831916 7.061966 8.935437 39 H 9.390465 8.351650 9.765015 4.975119 8.040536 40 H 7.078921 7.175917 7.736691 2.709746 5.586508 41 H 3.358034 5.072434 4.971964 3.152417 4.414308 42 H 3.376654 6.981816 5.190633 6.903738 5.944637 43 H 2.129093 6.970866 3.771609 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531454 2.453366 45 H 4.131517 4.674169 3.711535 2.388723 3.253962 46 H 4.352686 7.436751 6.379475 2.562852 3.053879 47 H 4.501119 8.583178 6.690092 3.850241 2.510662 48 H 3.199863 7.605622 5.764078 3.660751 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764321 4.284692 4.941954 2.467360 0.000000 41 H 8.181125 8.846340 10.143811 7.368295 5.441952 42 H 10.992156 12.208836 13.901576 11.584598 9.481027 43 H 9.604296 11.088592 13.057999 11.499206 9.193514 44 H 5.524503 6.708705 8.680313 7.995952 5.790382 45 H 4.823523 5.486616 7.197575 6.331451 4.286249 46 H 5.803049 6.808350 8.363343 6.282931 3.964074 47 H 5.430717 6.943158 8.821889 7.489520 5.120560 48 H 6.718811 8.075276 9.859757 7.988772 5.621797 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438432 6.187963 4.650317 4.327079 47 H 4.724576 6.817895 6.074930 4.769785 4.903826 48 H 3.318893 5.105519 4.706293 4.427601 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458190632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059784881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000014 0.000022 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3473 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000046 0.000003243 0.000000884 2 9 0.000002044 0.000003053 0.000001344 3 9 -0.000001016 -0.000000860 -0.000000571 4 8 -0.000000806 -0.000000643 -0.000000410 5 7 0.000003370 -0.000000735 0.000000093 6 7 0.000002763 -0.000002167 0.000000211 7 7 0.000004973 -0.000001691 0.000000392 8 7 -0.000001155 0.000000761 -0.000000131 9 7 -0.000002976 -0.000005470 -0.000002253 10 6 0.000004046 -0.000003182 -0.000000003 11 6 0.000003923 -0.000000168 0.000001369 12 6 0.000001883 0.000000144 0.000000527 13 6 0.000000494 0.000000722 0.000000084 14 6 -0.000000781 0.000001974 0.000000592 15 6 -0.000002245 0.000002399 0.000000184 16 6 -0.000000433 0.000002045 0.000000233 17 6 -0.000000485 0.000002235 0.000000580 18 6 -0.000001049 0.000000729 0.000000110 19 6 -0.000002733 -0.000004379 -0.000002071 20 6 -0.000001257 -0.000000583 -0.000000524 21 6 -0.000000962 -0.000000696 -0.000000322 22 6 -0.000001086 -0.000002043 -0.000000917 23 6 -0.000002393 -0.000003017 -0.000001470 24 6 -0.000002472 -0.000003170 -0.000001141 25 6 -0.000002182 -0.000001754 -0.000000957 26 6 0.000000270 0.000000906 0.000000379 27 6 -0.000000483 0.000000009 -0.000000238 28 6 -0.000000501 0.000000151 0.000000256 29 6 0.000000527 0.000001316 0.000000453 30 6 0.000001418 0.000002265 0.000000839 31 6 0.000001424 0.000001889 0.000001108 32 1 0.000004188 -0.000004120 -0.000000303 33 1 0.000004359 0.000000594 0.000001188 34 1 -0.000000745 -0.000000784 -0.000000339 35 1 0.000000094 0.000003178 0.000000976 36 1 -0.000000295 0.000002686 0.000000690 37 1 -0.000000468 0.000000360 0.000000008 38 1 -0.000001141 -0.000001891 -0.000000939 39 1 -0.000003230 -0.000004009 -0.000001897 40 1 -0.000002418 -0.000001751 -0.000001130 41 1 -0.000001074 -0.000001080 -0.000000614 42 1 0.000000523 0.000001469 0.000000596 43 1 0.000002021 0.000003260 0.000001400 44 1 0.000002607 0.000001521 0.000001010 45 1 0.000001882 0.000000051 0.000000419 46 1 -0.000003044 0.000001305 -0.000000305 47 1 -0.000003013 0.000003320 0.000000302 48 1 -0.000002409 0.000002609 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000079 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.36D-11 DEPred=-2.37D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.00721310D-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: 0.37001 0.62999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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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 0.000033 0.000004 NO Predicted change in Energy=-4.079393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702088 2 9 0 -1.709369 11.024745 3.033181 3 9 0 2.316047 9.186775 -0.080001 4 8 0 1.179734 8.318071 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070233 5.349730 7 7 0 2.169860 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571154 4.011316 12.033609 10 6 0 2.970077 12.136236 4.868189 11 6 0 0.988191 12.440467 4.307636 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315257 4.392887 15 6 0 -1.255327 7.085044 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169790 7.374148 8.069787 18 6 0 -0.875848 7.028296 7.794872 19 6 0 2.817528 4.523238 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691520 5.673575 10.937464 23 6 0 1.888500 5.153231 10.435200 24 6 0 2.174759 5.253213 9.071245 25 6 0 1.270550 5.864701 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180640 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412580 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028810 12.286907 4.998401 33 1 0 0.053857 12.812393 3.921329 34 1 0 1.008404 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230032 8.978979 37 1 0 -1.115749 6.699158 10.485759 38 1 0 0.474538 5.601375 11.993169 39 1 0 3.099666 4.850682 8.684559 40 1 0 1.485467 5.937147 7.167386 41 1 0 1.940658 8.479207 2.377247 42 1 0 0.521426 10.872238 -0.870347 43 1 0 -1.345851 11.710570 0.596879 44 1 0 -0.908389 10.830184 5.203846 45 1 0 0.195538 9.918137 6.240521 46 1 0 -0.401524 6.452382 3.719469 47 1 0 -2.168094 6.508994 3.625463 48 1 0 -1.191313 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841156 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380010 3.414399 5.618626 3.009327 0.000000 6 N 6.192343 4.683676 5.747297 3.118035 1.348478 7 N 7.487631 4.518330 5.757470 4.808682 2.185639 8 N 2.551289 5.224850 7.397066 2.801742 4.519864 9 N 9.329232 12.572979 13.232544 9.015957 10.429894 10 C 7.357270 5.147803 5.797556 4.234681 2.076074 11 C 6.301035 3.302322 5.621483 4.130544 1.343359 12 C 3.965780 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753646 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237488 9.477732 4.997951 5.947317 18 C 2.538716 6.272165 8.767032 4.106248 5.462211 19 C 8.172784 11.462229 12.324359 7.987083 9.424566 20 C 3.975968 7.545815 9.497680 4.781325 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253300 22 C 6.060854 9.842610 11.677593 6.992803 8.189341 23 C 6.749917 10.109858 11.270391 6.778949 8.243025 24 C 6.283563 9.211691 9.961836 5.607204 7.366584 25 C 4.971300 7.901906 9.003830 4.474277 6.315886 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827427 2.344307 3.601858 4.779091 4.378072 31 C 5.525191 1.356578 4.054270 3.667802 3.344512 32 H 8.274135 6.195308 6.191490 4.912752 3.114164 33 H 6.218848 2.663354 5.854336 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126575 10.551157 6.055240 6.847552 37 H 4.412084 8.637362 11.384233 6.627987 7.490583 38 H 6.755334 10.698774 12.728223 8.018047 9.043278 39 H 7.106302 9.653183 9.809857 5.776409 7.690994 40 H 4.913043 7.292619 7.985898 3.601571 5.789199 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261580 2.556965 4.498578 5.743262 5.031818 44 H 3.697491 2.321898 6.404437 3.345359 2.051927 45 H 3.620776 3.891052 6.706746 2.572892 2.055824 46 H 4.226028 4.804993 5.412770 2.561887 5.209360 47 H 3.540352 4.577471 6.403787 3.900653 5.932791 48 H 4.648125 3.726063 4.680294 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796269 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849832 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289157 9.915030 3.465775 13 C 3.204469 4.416958 2.956869 9.967437 4.226274 14 C 4.645911 5.819164 2.464151 10.010023 5.716711 15 C 5.695413 6.888135 3.133928 10.287080 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183430 17 C 6.448901 8.093884 2.300771 7.744608 7.703632 18 C 5.726562 7.611442 1.376269 6.844333 7.031902 19 C 8.870110 11.088811 6.465764 1.159165 9.978332 20 C 6.204461 8.280982 2.455568 5.378261 7.499944 21 C 7.201155 9.237238 3.728507 4.819447 8.454414 22 C 7.945693 10.063156 4.866929 3.500990 9.153900 23 C 7.816408 10.028664 5.071023 2.586543 8.995764 24 C 6.908119 9.155861 4.228953 3.502546 8.103963 25 C 6.045032 8.246359 2.849688 4.821681 7.312677 26 C 3.639748 4.166815 4.413383 11.320060 4.272197 27 C 4.019921 4.535686 5.173059 11.537773 4.481427 28 C 4.987104 4.958795 6.515457 12.863240 5.143182 29 C 5.577320 5.074914 7.181752 13.920876 5.598567 30 C 5.306236 4.737846 6.659901 13.749198 5.426190 31 C 4.388562 4.271638 5.337406 12.510643 4.784020 32 H 2.094071 2.144407 6.871434 10.871477 1.077299 33 H 3.224688 2.146233 6.090826 12.475553 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335362 8.951986 3.340207 7.704441 8.568945 37 H 7.587705 9.486845 4.073722 5.620266 8.821161 38 H 8.809236 10.877767 5.824968 3.481229 9.984861 39 H 7.095735 9.354212 4.862769 3.484676 8.225617 40 H 5.515352 7.699838 2.492520 5.633741 6.776361 41 H 3.965578 4.901113 4.926607 10.764102 4.542946 42 H 6.489437 5.761339 8.250320 14.929339 6.365876 43 H 6.061418 5.212367 7.413745 14.637426 6.087078 44 H 3.281489 3.902382 3.765422 10.639969 4.106206 45 H 2.609655 4.194217 2.692458 8.935613 3.808060 46 H 5.622646 7.067051 2.926142 9.532360 6.707715 47 H 6.655163 7.842921 3.442548 10.482094 7.720817 48 H 5.889253 6.796278 4.133890 11.228939 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056502 4.643588 4.773660 3.904013 4.684173 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731217 8.840061 8.887354 8.883168 9.191969 20 C 7.543065 5.242808 5.253157 4.913391 5.438835 21 C 8.522847 6.303611 6.508265 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321245 7.830959 23 C 9.563546 7.551228 7.590091 7.509482 7.869112 24 C 8.703823 6.694723 6.549657 6.559681 6.806534 25 C 7.658359 5.494628 5.295497 5.201496 5.506296 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006166 3.633794 2.525196 3.555856 3.570380 28 C 4.588007 4.769669 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825530 3.692169 4.707532 5.891265 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922953 5.584503 5.823650 4.937167 5.689683 37 H 8.692434 6.476405 6.810655 6.305108 7.012926 38 H 10.300701 8.246711 8.533922 8.253621 8.808247 39 H 9.012249 7.143687 6.881398 7.027708 7.141101 40 H 7.121702 4.993679 4.564473 4.567913 4.731881 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447257 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522132 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690188 9.049161 31 C 4.498133 6.778728 6.559769 11.432963 7.716138 32 H 7.052053 8.484767 7.715498 10.082927 8.017578 33 H 5.477829 7.192275 7.023137 11.447389 8.015578 34 H 2.482993 4.227698 3.217149 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720944 2.721537 4.571227 2.155255 38 H 6.851551 5.052536 4.635229 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929824 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663576 4.600959 9.540947 5.745948 45 H 2.627854 3.925923 3.451819 7.858089 4.312727 46 H 2.745332 4.785570 4.143135 8.473790 5.016500 47 H 2.699557 4.527749 4.395856 9.378600 5.559728 48 H 3.427598 5.714354 5.376026 10.151404 6.476078 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895922 6.684612 27 C 8.710156 9.624333 9.379915 8.153304 7.059981 28 C 10.087066 11.005988 10.743994 9.499085 8.426177 29 C 10.820697 11.836543 11.702804 10.517661 9.367351 30 C 10.277191 11.386839 11.413550 10.326485 9.094319 31 C 8.920615 10.049479 10.131260 9.093675 7.833732 32 H 8.930960 9.494531 9.221119 8.336571 7.697449 33 H 8.978464 10.029730 10.220528 9.389412 8.261664 34 H 5.155890 6.033399 5.851863 4.713777 3.531422 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236144 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292156 9.094461 8.717536 7.434477 6.438745 42 H 11.895451 12.902690 12.743285 11.538726 10.407951 43 H 10.986009 12.145941 12.257744 11.220830 9.958783 44 H 6.703890 7.875576 8.210813 7.454206 6.206372 45 H 5.301615 6.350084 6.570067 5.804466 4.638555 46 H 6.367070 7.341711 7.213393 6.059433 4.839723 47 H 6.751954 7.895611 8.041553 7.077704 5.777255 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275029 4.701519 4.417221 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235225 8.259370 9.530758 9.937009 9.109771 37 H 8.321525 9.153160 10.512187 11.130699 10.464710 38 H 10.034539 10.649924 12.032402 12.830707 12.332761 39 H 8.115943 8.191270 9.489115 10.602113 10.550887 40 H 5.859802 6.114933 7.462982 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330530 8.029701 5.263588 5.198599 37 H 9.090245 9.370194 9.046069 5.700982 6.825395 38 H 10.980986 10.308053 10.831913 7.061983 8.935436 39 H 9.390443 8.351558 9.764946 4.975097 8.040534 40 H 7.078899 7.175831 7.736628 2.709711 5.586507 41 H 3.358034 5.072417 4.971993 3.152420 4.414308 42 H 3.376654 6.981779 5.190663 6.903739 5.944638 43 H 2.129093 6.970836 3.771627 6.532973 4.526657 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388716 3.253964 46 H 4.352685 7.436747 6.379488 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850249 2.510662 48 H 3.199863 7.605611 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143834 7.368289 5.441939 42 H 10.992159 12.208853 13.901591 11.584589 9.481015 43 H 9.604300 11.088605 13.058005 11.499185 9.193495 44 H 5.524518 6.708725 8.680313 7.995894 5.790324 45 H 4.823552 5.486652 7.197585 6.331381 4.286173 46 H 5.803043 6.808355 8.363360 6.282984 3.964130 47 H 5.430698 6.943145 8.821892 7.489576 5.120619 48 H 6.718801 8.075276 9.859767 7.988814 5.621837 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187962 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903830 48 H 3.318896 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458317298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059911592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1712 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000171 0.000003464 0.000000964 2 9 0.000002157 0.000002974 0.000001295 3 9 -0.000001034 -0.000000862 -0.000000565 4 8 -0.000000603 -0.000000725 -0.000000348 5 7 0.000002844 -0.000000617 0.000000299 6 7 0.000002934 -0.000002384 0.000000139 7 7 0.000004681 -0.000001885 0.000000545 8 7 -0.000001093 0.000000573 0.000000184 9 7 -0.000002841 -0.000005603 -0.000002168 10 6 0.000004092 -0.000002766 -0.000000014 11 6 0.000004195 -0.000000457 0.000000891 12 6 0.000001945 0.000000332 0.000000573 13 6 0.000000341 0.000000767 0.000000215 14 6 -0.000000603 0.000002111 0.000000417 15 6 -0.000002320 0.000002350 0.000000139 16 6 -0.000000555 0.000001951 0.000000404 17 6 -0.000000264 0.000002165 0.000000562 18 6 -0.000000847 0.000000759 -0.000000020 19 6 -0.000003032 -0.000004147 -0.000002288 20 6 -0.000001378 -0.000000534 -0.000000504 21 6 -0.000000951 -0.000000598 -0.000000513 22 6 -0.000001292 -0.000001906 -0.000000918 23 6 -0.000002090 -0.000003205 -0.000001281 24 6 -0.000002596 -0.000003116 -0.000001376 25 6 -0.000002237 -0.000001797 -0.000000944 26 6 0.000000232 0.000000985 0.000000293 27 6 -0.000000489 -0.000000086 -0.000000019 28 6 -0.000000358 0.000000143 -0.000000031 29 6 0.000000447 0.000001378 0.000000483 30 6 0.000001307 0.000002246 0.000001123 31 6 0.000001328 0.000001978 0.000000914 32 1 0.000004202 -0.000004162 -0.000000253 33 1 0.000004522 0.000000667 0.000001255 34 1 -0.000000801 -0.000000759 -0.000000393 35 1 0.000000057 0.000003157 0.000000962 36 1 -0.000000311 0.000002639 0.000000699 37 1 -0.000000386 0.000000366 0.000000024 38 1 -0.000001149 -0.000001864 -0.000000863 39 1 -0.000003196 -0.000004065 -0.000001923 40 1 -0.000002414 -0.000001811 -0.000001059 41 1 -0.000001070 -0.000001061 -0.000000569 42 1 0.000000564 0.000001457 0.000000547 43 1 0.000002040 0.000003223 0.000001404 44 1 0.000002657 0.000001483 0.000001037 45 1 0.000001888 -0.000000024 0.000000402 46 1 -0.000003013 0.000001324 -0.000000296 47 1 -0.000002973 0.000003374 0.000000323 48 1 -0.000002364 0.000002567 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005603 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000061 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= 4.55D-12 DEPred=-4.08D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.95638909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60173 0.39827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 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0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 -0.00000 0.00000 -0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.303680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099853 6.702092 2 9 0 -1.709373 11.024739 3.033175 3 9 0 2.316055 9.186779 -0.079997 4 8 0 1.179737 8.318078 4.482424 5 7 0 1.080714 11.283622 4.984207 6 7 0 2.361046 11.070246 5.349741 7 7 0 2.169851 13.016218 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011296 12.033601 10 6 0 2.970067 12.136248 4.868199 11 6 0 0.988183 12.440470 4.307631 12 6 0 0.046262 10.312489 5.238149 13 6 0 0.063993 9.133626 4.235431 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255317 7.085040 3.484851 16 6 0 -1.424478 7.891938 5.821394 17 6 0 -2.169784 7.374160 8.069791 18 6 0 -0.875845 7.028300 7.794873 19 6 0 2.817523 4.523224 11.316912 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285374 10.081254 22 6 0 0.691530 5.673588 10.937465 23 6 0 1.888498 5.153221 10.435196 24 6 0 2.174746 5.253185 9.071237 25 6 0 1.270540 5.864678 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312086 9.638369 0.689193 29 6 0 0.412581 10.539319 0.150876 30 6 0 -0.617436 11.000291 0.958845 31 6 0 -0.707423 10.540675 2.257236 32 1 0 4.028798 12.286924 4.998417 33 1 0 0.053850 12.812390 3.921316 34 1 0 1.008406 7.866715 5.325724 35 1 0 -2.084544 8.968634 4.122038 36 1 0 -2.727054 7.230049 8.978985 37 1 0 -1.115727 6.699194 10.485766 38 1 0 0.474556 5.601402 11.993172 39 1 0 3.099644 4.850637 8.684549 40 1 0 1.485449 5.937110 7.167377 41 1 0 1.940665 8.479214 2.377252 42 1 0 0.521428 10.872234 -0.870348 43 1 0 -1.345855 11.710560 0.596872 44 1 0 -0.908396 10.830185 5.203842 45 1 0 0.195531 9.918142 6.240521 46 1 0 -0.401513 6.452381 3.719475 47 1 0 -2.168083 6.508988 3.625463 48 1 0 -1.191301 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379997 3.414401 5.618628 3.009326 0.000000 6 N 6.192328 4.683680 5.747305 3.118037 1.348478 7 N 7.487618 4.518334 5.757468 4.808679 2.185640 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329231 12.572985 13.232541 9.015958 10.429906 10 C 7.357256 5.147807 5.797563 4.234681 2.076074 11 C 6.301023 3.302324 5.621478 4.130540 1.343359 12 C 3.965768 2.907140 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753654 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203542 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997947 5.947307 18 C 2.538716 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462233 12.324356 7.987083 9.424577 20 C 3.975968 7.545817 9.497679 4.781325 6.237379 21 C 4.689598 8.625905 10.863455 6.114791 7.253290 22 C 6.060854 9.842609 11.677587 6.992798 8.189336 23 C 6.749917 10.109862 11.270389 6.778949 8.243034 24 C 6.283562 9.211700 9.961838 5.607211 7.366607 25 C 4.971299 7.901915 9.003833 4.474286 6.315907 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935735 30 C 6.827423 2.344306 3.601858 4.779091 4.378074 31 C 5.525186 1.356578 4.054270 3.667802 3.344514 32 H 8.274120 6.195313 6.191500 4.912752 3.114164 33 H 6.218838 2.663353 5.854325 4.667045 2.126339 34 H 4.151501 4.755546 5.716147 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847540 37 H 4.412085 8.637353 11.384223 6.627975 7.490559 38 H 6.755335 10.698770 12.728215 8.018039 9.043265 39 H 7.106301 9.653197 9.809862 5.776421 7.691028 40 H 4.913041 7.292632 7.985905 3.601589 5.789234 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895580 43 H 7.261576 2.556965 4.498578 5.743262 5.031821 44 H 3.697478 2.321897 6.404437 3.345359 2.051927 45 H 3.620761 3.891052 6.706747 2.572892 2.055823 46 H 4.226034 4.804994 5.412772 2.561888 5.209361 47 H 3.540364 4.577470 6.403788 3.900653 5.932791 48 H 4.648132 3.726064 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682914 0.000000 9 N 9.796280 12.006441 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849845 0.000000 11 C 2.201876 1.317602 5.759336 11.722342 2.081982 12 C 2.438211 3.586493 3.289162 9.915040 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133923 10.287069 6.729207 16 C 4.965309 6.461592 1.301107 8.866069 6.183427 17 C 6.448887 8.093873 2.300771 7.744607 7.703619 18 C 5.726557 7.611440 1.376269 6.844332 7.031898 19 C 8.870119 11.088824 6.465763 1.159165 9.978343 20 C 6.204461 8.280985 2.455567 5.378260 7.499945 21 C 7.201139 9.237226 3.728505 4.819447 8.454398 22 C 7.945682 10.063149 4.866928 3.500989 9.153890 23 C 7.816415 10.028674 5.071022 2.586543 8.995772 24 C 6.908143 9.155886 4.228953 3.502546 8.103988 25 C 6.045055 8.246382 2.849688 4.821680 7.312701 26 C 3.639753 4.166815 4.413384 11.320062 4.272201 27 C 4.019928 4.535684 5.173060 11.537772 4.481432 28 C 4.987113 4.958794 6.515457 12.863239 5.143189 29 C 5.577329 5.074916 7.181752 13.920876 5.598575 30 C 5.306243 4.737849 6.659901 13.749201 5.426198 31 C 4.388568 4.271640 5.337407 12.510646 4.784026 32 H 2.094071 2.144407 6.871437 10.871489 1.077299 33 H 3.224688 2.146233 6.090830 12.475569 3.139757 34 H 3.477473 5.394075 1.976846 8.150308 4.720842 35 H 5.068264 5.872972 3.315121 10.915809 6.011624 36 H 7.335345 8.951973 3.340207 7.704440 8.568929 37 H 7.587674 9.486819 4.073720 5.620266 8.821130 38 H 8.809216 10.877751 5.824966 3.481229 9.984840 39 H 7.095774 9.354250 4.862770 3.484675 8.225658 40 H 5.515393 7.699875 2.492521 5.633741 6.776402 41 H 3.965584 4.901110 4.926607 10.764100 4.542949 42 H 6.489446 5.761341 8.250320 14.929339 6.365884 43 H 6.061425 5.212371 7.413745 14.637430 6.087086 44 H 3.281488 3.902383 3.765428 10.639980 4.106206 45 H 2.609653 4.194217 2.692463 8.935625 3.808059 46 H 5.622648 7.067051 2.926135 9.532346 6.707717 47 H 6.655165 7.842920 3.442542 10.482081 7.720818 48 H 5.889256 6.796278 4.133886 11.228928 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643580 4.773656 3.904013 4.684177 18 C 6.702764 4.262982 4.240910 3.657028 4.327066 19 C 10.731230 8.840070 8.887357 8.883167 9.191959 20 C 7.543069 5.242812 5.253157 4.913391 5.438830 21 C 8.522838 6.303605 6.508260 6.130712 6.727513 22 C 9.478048 7.376854 7.568548 7.321243 7.830955 23 C 9.563557 7.551236 7.590093 7.509480 7.869104 24 C 8.703846 6.694741 6.549666 6.559680 6.806522 25 C 7.658380 5.494646 5.295505 5.201496 5.506285 26 C 3.282498 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633794 2.525196 3.555856 3.570381 28 C 4.588003 4.769670 3.793193 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692165 4.707530 5.891262 34 H 4.685740 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922943 5.584494 5.823646 4.937168 5.689687 37 H 8.692413 6.476388 6.810644 6.305105 7.012928 38 H 10.300690 8.246703 8.533915 8.253619 8.808245 39 H 9.012283 7.143713 6.881411 7.027708 7.141086 40 H 7.121735 4.993707 4.564488 4.567913 4.731864 41 H 4.508341 3.890294 2.720842 3.782160 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843996 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829670 7.190745 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910447 8.509876 12.909591 9.522333 30 C 5.827312 8.131677 7.910421 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052051 8.484752 7.715492 10.082937 8.017577 33 H 5.477828 7.192270 7.023139 11.447402 8.015584 34 H 2.482993 4.227695 3.217147 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824348 2.720946 2.721536 4.571226 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276025 9.815104 6.929823 42 H 7.579454 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679155 8.599749 13.561371 9.809291 44 H 3.046475 4.663569 4.600960 9.540958 5.745953 45 H 2.627851 3.925913 3.451817 7.858100 4.312731 46 H 2.745331 4.785573 4.143131 8.473777 5.016493 47 H 2.699557 4.527756 4.395855 9.378588 5.559723 48 H 3.427598 5.714357 5.376025 10.151393 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006739 7.895929 6.684619 27 C 8.710151 9.624328 9.379914 8.153309 7.059986 28 C 10.087060 11.005983 10.743993 9.499089 8.426181 29 C 10.820692 11.836539 11.702804 10.517666 9.367356 30 C 10.277187 11.386835 11.413552 10.326491 9.094325 31 C 8.920611 10.049476 10.131263 9.093682 7.833739 32 H 8.930941 9.494517 9.221126 8.336597 7.697473 33 H 8.978459 10.029730 10.220540 9.389434 8.261684 34 H 5.155884 6.033394 5.851864 4.713784 3.531430 35 H 6.800916 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236145 5.266600 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292150 9.094455 8.717534 7.434480 6.438749 42 H 11.895446 12.902686 12.743285 11.538730 10.407955 43 H 10.986005 12.145938 12.257746 11.220837 9.958789 44 H 6.703885 7.875576 8.210822 7.454223 6.206389 45 H 5.301607 6.350082 6.570077 5.804487 4.638576 46 H 6.367066 7.341705 7.213381 6.059417 4.839708 47 H 6.751955 7.895609 8.041543 7.077688 5.777239 48 H 7.782838 8.869972 8.853378 7.735719 6.466098 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741497 6.295221 6.289759 33 H 3.372150 4.275020 4.701509 4.417212 3.537028 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321515 9.153151 10.512177 11.130689 10.464700 38 H 10.034532 10.649916 12.032394 12.830700 12.332755 39 H 8.115954 8.191279 9.489123 10.602122 10.550897 40 H 5.859815 6.114943 7.462992 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040380 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744149 0.000000 33 H 2.917086 4.151683 0.000000 34 H 4.416984 5.363595 5.229077 0.000000 35 H 2.800939 7.010852 4.403122 3.497060 0.000000 36 H 7.760223 9.330512 8.029694 5.263584 5.198599 37 H 9.090236 9.370158 9.046053 5.700972 6.825393 38 H 10.980981 10.308028 10.831907 7.061976 8.935435 39 H 9.390454 8.351602 9.764976 4.975109 8.040536 40 H 7.078911 7.175873 7.736657 2.709729 5.586508 41 H 3.358034 5.072422 4.971984 3.152420 4.414308 42 H 3.376654 6.981791 5.190654 6.903739 5.944637 43 H 2.129093 6.970846 3.771622 6.532972 4.526656 44 H 2.967607 5.151716 2.549496 3.531451 2.453365 45 H 4.131516 4.674173 3.711530 2.388718 3.253964 46 H 4.352686 7.436750 6.379484 2.562860 3.053879 47 H 4.501119 8.583175 6.690098 3.850246 2.510662 48 H 3.199863 7.605615 5.764089 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846355 10.143826 7.368297 5.441949 42 H 10.992157 12.208844 13.901584 11.584597 9.481024 43 H 9.604296 11.088596 13.058000 11.499196 9.193505 44 H 5.524510 6.708711 8.680308 7.995918 5.790350 45 H 4.823539 5.486632 7.197576 6.331411 4.286207 46 H 5.803046 6.808355 8.363356 6.282964 3.964109 47 H 5.430706 6.943153 8.821894 7.489554 5.120595 48 H 6.718805 8.075277 9.859765 7.988799 5.621822 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650317 4.327082 47 H 4.724578 6.817897 6.074930 4.769784 4.903828 48 H 3.318895 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458617332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060211614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000000 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000026 0.000003354 0.000000990 2 9 0.000001989 0.000003058 0.000001409 3 9 -0.000001154 -0.000000814 -0.000000476 4 8 -0.000000601 -0.000000692 -0.000000365 5 7 0.000003280 -0.000000793 0.000000459 6 7 0.000002901 -0.000002230 -0.000000038 7 7 0.000004892 -0.000001738 0.000000533 8 7 -0.000001026 0.000000736 -0.000000237 9 7 -0.000003064 -0.000005428 -0.000002373 10 6 0.000003919 -0.000003072 0.000000115 11 6 0.000004016 -0.000000375 0.000000877 12 6 0.000001956 0.000000357 0.000000568 13 6 0.000000315 0.000000595 0.000000259 14 6 -0.000000645 0.000002077 0.000000578 15 6 -0.000002317 0.000002381 0.000000177 16 6 -0.000000583 0.000001952 0.000000436 17 6 -0.000000576 0.000002245 0.000000543 18 6 -0.000001039 0.000000811 0.000000059 19 6 -0.000002524 -0.000004510 -0.000001811 20 6 -0.000001325 -0.000000564 -0.000000488 21 6 -0.000001046 -0.000000636 -0.000000252 22 6 -0.000001346 -0.000001908 -0.000000901 23 6 -0.000002253 -0.000003081 -0.000001473 24 6 -0.000002529 -0.000003108 -0.000001381 25 6 -0.000002024 -0.000001847 -0.000001067 26 6 0.000000465 0.000000797 0.000000390 27 6 -0.000000372 -0.000000096 -0.000000250 28 6 -0.000000394 0.000000133 0.000000057 29 6 0.000000591 0.000001263 0.000000499 30 6 0.000001375 0.000002323 0.000000830 31 6 0.000001229 0.000002073 0.000000937 32 1 0.000004199 -0.000004145 -0.000000285 33 1 0.000004362 0.000000743 0.000001199 34 1 -0.000000799 -0.000000747 -0.000000387 35 1 0.000000059 0.000003173 0.000000940 36 1 -0.000000298 0.000002628 0.000000708 37 1 -0.000000432 0.000000347 0.000000000 38 1 -0.000001169 -0.000001895 -0.000000842 39 1 -0.000003170 -0.000004033 -0.000001925 40 1 -0.000002419 -0.000001762 -0.000001117 41 1 -0.000001125 -0.000001031 -0.000000576 42 1 0.000000542 0.000001465 0.000000580 43 1 0.000002017 0.000003249 0.000001423 44 1 0.000002558 0.000001521 0.000001025 45 1 0.000001884 -0.000000037 0.000000423 46 1 -0.000003005 0.000001316 -0.000000300 47 1 -0.000002971 0.000003370 0.000000317 48 1 -0.000002367 0.000002577 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 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= 1.82D-12 DEPred=-1.30D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.41834762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57497 0.42503 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 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 0.00000 2.13845 A14 2.21711 0.00000 -0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 -0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 -0.00000 0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.303681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099848 6.702090 2 9 0 -1.709372 11.024742 3.033177 3 9 0 2.316051 9.186777 -0.079998 4 8 0 1.179736 8.318076 4.482422 5 7 0 1.080717 11.283620 4.984207 6 7 0 2.361049 11.070241 5.349737 7 7 0 2.169855 13.016215 4.216801 8 7 0 -0.477955 7.325375 6.511305 9 7 0 3.571150 4.011304 12.033604 10 6 0 2.970071 12.136243 4.868195 11 6 0 0.988187 12.440469 4.307632 12 6 0 0.046264 10.312487 5.238149 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255321 7.085042 3.484850 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169787 7.374155 8.069790 18 6 0 -0.875846 7.028299 7.794872 19 6 0 2.817525 4.523229 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202976 6.285366 10.081253 22 6 0 0.691526 5.673582 10.937464 23 6 0 1.888499 5.153225 10.435197 24 6 0 2.174752 5.253197 9.071240 25 6 0 1.270544 5.864688 8.222990 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638368 0.689192 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707423 10.540676 2.257238 32 1 0 4.028803 12.286917 4.998412 33 1 0 0.053854 12.812391 3.921320 34 1 0 1.008405 7.866714 5.325723 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727057 7.230042 8.978983 37 1 0 -1.115736 6.699178 10.485763 38 1 0 0.474548 5.601390 11.993171 39 1 0 3.099654 4.850656 8.684553 40 1 0 1.485457 5.937126 7.167381 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521427 10.872235 -0.870348 43 1 0 -1.345854 11.710563 0.596874 44 1 0 -0.908393 10.830185 5.203843 45 1 0 0.195533 9.918141 6.240521 46 1 0 -0.401518 6.452382 3.719473 47 1 0 -2.168088 6.508990 3.625464 48 1 0 -1.191307 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380003 3.414400 5.618627 3.009326 0.000000 6 N 6.192334 4.683679 5.747303 3.118037 1.348478 7 N 7.487624 4.518333 5.757469 4.808680 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329231 12.572983 13.232542 9.015957 10.429901 10 C 7.357262 5.147806 5.797561 4.234681 2.076074 11 C 6.301028 3.302323 5.621480 4.130541 1.343359 12 C 3.965773 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947311 18 C 2.538716 6.272166 8.767031 4.106247 5.462210 19 C 8.172784 11.462232 12.324357 7.987083 9.424573 20 C 3.975968 7.545817 9.497679 4.781325 6.237378 21 C 4.689598 8.625907 10.863457 6.114794 7.253295 22 C 6.060854 9.842610 11.677590 6.992800 8.189339 23 C 6.749917 10.109861 11.270390 6.778949 8.243030 24 C 6.283562 9.211696 9.961837 5.607209 7.366597 25 C 4.971300 7.901912 9.003831 4.474282 6.315898 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611921 2.346460 4.927956 4.935735 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274126 6.195312 6.191497 4.912752 3.114164 33 H 6.218843 2.663353 5.854329 4.667046 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055238 6.847545 37 H 4.412085 8.637357 11.384227 6.627980 7.490570 38 H 6.755335 10.698772 12.728218 8.018043 9.043271 39 H 7.106301 9.653191 9.809859 5.776416 7.691014 40 H 4.913042 7.292626 7.985902 3.601581 5.789219 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697484 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540359 4.577470 6.403788 3.900653 5.932791 48 H 4.648129 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796276 12.006435 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849839 0.000000 11 C 2.201876 1.317602 5.759335 11.722336 2.081982 12 C 2.438211 3.586493 3.289160 9.915036 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226274 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133925 10.287074 6.729206 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093878 2.300771 7.744608 7.703624 18 C 5.726559 7.611441 1.376269 6.844332 7.031899 19 C 8.870115 11.088819 6.465763 1.159165 9.978338 20 C 6.204461 8.280984 2.455568 5.378260 7.499944 21 C 7.201145 9.237232 3.728506 4.819447 8.454404 22 C 7.945686 10.063152 4.866928 3.500989 9.153894 23 C 7.816411 10.028670 5.071023 2.586543 8.995768 24 C 6.908132 9.155876 4.228953 3.502546 8.103977 25 C 6.045045 8.246372 2.849688 4.821680 7.312690 26 C 3.639752 4.166815 4.413383 11.320061 4.272200 27 C 4.019926 4.535684 5.173060 11.537772 4.481430 28 C 4.987111 4.958794 6.515457 12.863239 5.143187 29 C 5.577326 5.074915 7.181752 13.920876 5.598573 30 C 5.306241 4.737848 6.659901 13.749200 5.426196 31 C 4.388566 4.271640 5.337407 12.510645 4.784025 32 H 2.094071 2.144407 6.871435 10.871483 1.077299 33 H 3.224688 2.146233 6.090829 12.475563 3.139757 34 H 3.477472 5.394074 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335351 8.951979 3.340207 7.704440 8.568935 37 H 7.587687 9.486831 4.073721 5.620266 8.821143 38 H 8.809224 10.877758 5.824967 3.481229 9.984849 39 H 7.095757 9.354234 4.862769 3.484676 8.225640 40 H 5.515375 7.699858 2.492520 5.633741 6.776384 41 H 3.965583 4.901110 4.926607 10.764101 4.542948 42 H 6.489444 5.761341 8.250320 14.929339 6.365882 43 H 6.061423 5.212370 7.413745 14.637428 6.087084 44 H 3.281489 3.902383 3.765426 10.639976 4.106206 45 H 2.609653 4.194217 2.692461 8.935621 3.808059 46 H 5.622648 7.067050 2.926138 9.532352 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889256 6.796278 4.133888 11.228933 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643583 4.773658 3.904013 4.684175 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731225 8.840067 8.887356 8.883167 9.191963 20 C 7.543068 5.242811 5.253157 4.913391 5.438832 21 C 8.522843 6.303608 6.508262 6.130712 6.727513 22 C 9.478050 7.376855 7.568550 7.321244 7.830957 23 C 9.563553 7.551233 7.590093 7.509481 7.869107 24 C 8.703837 6.694734 6.549662 6.559680 6.806527 25 C 7.658371 5.494639 5.295502 5.201496 5.506290 26 C 3.282499 2.527399 1.516877 2.515965 3.004962 27 C 4.006163 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105487 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584498 5.823647 4.937168 5.689686 37 H 8.692423 6.476396 6.810649 6.305106 7.012928 38 H 10.300695 8.246707 8.533918 8.253620 8.808245 39 H 9.012269 7.143703 6.881406 7.027708 7.141092 40 H 7.121721 4.993696 4.564482 4.567913 4.731872 41 H 4.508342 3.890295 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964290 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710125 1.397988 26 C 3.835226 6.192235 5.725318 10.266964 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432964 7.716138 32 H 7.052051 8.484757 7.715494 10.082932 8.017577 33 H 5.477829 7.192273 7.023139 11.447397 8.015582 34 H 2.482993 4.227697 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720946 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046475 4.663573 4.600960 9.540954 5.745952 45 H 2.627852 3.925917 3.451818 7.858097 4.312730 46 H 2.745332 4.785572 4.143133 8.473782 5.016496 47 H 2.699557 4.527753 4.395855 9.378592 5.559725 48 H 3.427598 5.714356 5.376025 10.151398 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895926 6.684616 27 C 8.710153 9.624330 9.379914 8.153307 7.059983 28 C 10.087063 11.005985 10.743993 9.499087 8.426179 29 C 10.820694 11.836541 11.702804 10.517664 9.367353 30 C 10.277189 11.386837 11.413551 10.326489 9.094322 31 C 8.920613 10.049478 10.131262 9.093679 7.833736 32 H 8.930948 9.494523 9.221122 8.336585 7.697462 33 H 8.978462 10.029731 10.220536 9.389425 8.261675 34 H 5.155886 6.033397 5.851864 4.713781 3.531427 35 H 6.800916 8.063124 8.378448 7.512702 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292153 9.094458 8.717535 7.434479 6.438747 42 H 11.895448 12.902688 12.743285 11.538728 10.407953 43 H 10.986008 12.145940 12.257745 11.220834 9.958787 44 H 6.703888 7.875577 8.210819 7.454217 6.206382 45 H 5.301611 6.350084 6.570073 5.804479 4.638568 46 H 6.367068 7.341708 7.213386 6.059425 4.839715 47 H 6.751954 7.895610 8.041546 7.077694 5.777245 48 H 7.782839 8.869974 8.853382 7.735725 6.466103 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741494 6.295218 6.289756 33 H 3.372152 4.275022 4.701512 4.417215 3.537030 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321520 9.153155 10.512181 11.130694 10.464705 38 H 10.034535 10.649920 12.032398 12.830703 12.332758 39 H 8.115949 8.191275 9.489120 10.602118 10.550893 40 H 5.859809 6.114938 7.462987 8.459468 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330518 8.029697 5.263586 5.198599 37 H 9.090240 9.370173 9.046062 5.700976 6.825394 38 H 10.980984 10.308038 10.831911 7.061979 8.935436 39 H 9.390450 8.351582 9.764963 4.975104 8.040535 40 H 7.078905 7.175854 7.736644 2.709721 5.586508 41 H 3.358034 5.072420 4.971987 3.152420 4.414308 42 H 3.376654 6.981787 5.190656 6.903739 5.944637 43 H 2.129093 6.970843 3.771623 6.532973 4.526656 44 H 2.967606 5.151716 2.549495 3.531450 2.453364 45 H 4.131516 4.674173 3.711530 2.388717 3.253964 46 H 4.352685 7.436749 6.379485 2.562862 3.053879 47 H 4.501120 8.583174 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764090 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846359 10.143829 7.368293 5.441945 42 H 10.992158 12.208848 13.901587 11.584593 9.481020 43 H 9.604298 11.088600 13.058003 11.499192 9.193501 44 H 5.524514 6.708718 8.680311 7.995909 5.790339 45 H 4.823544 5.486641 7.197580 6.331399 4.286193 46 H 5.803045 6.808355 8.363358 6.282973 3.964118 47 H 5.430703 6.943149 8.821892 7.489563 5.120605 48 H 6.718803 8.075277 9.859766 7.988805 5.621829 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458398414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059992703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000000 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2025 81. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 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 0.000000144 0.000003356 0.000001010 2 9 0.000001932 0.000003075 0.000001447 3 9 -0.000001213 -0.000000784 -0.000000427 4 8 -0.000000588 -0.000000687 -0.000000341 5 7 0.000003369 -0.000000944 0.000000626 6 7 0.000002854 -0.000002137 -0.000000122 7 7 0.000004983 -0.000001644 0.000000520 8 7 -0.000000996 0.000000778 -0.000000449 9 7 -0.000003076 -0.000005431 -0.000002389 10 6 0.000003861 -0.000003161 0.000000182 11 6 0.000003988 -0.000000415 0.000000768 12 6 0.000001979 0.000000394 0.000000568 13 6 0.000000293 0.000000545 0.000000316 14 6 -0.000000652 0.000002071 0.000000632 15 6 -0.000002342 0.000002383 0.000000186 16 6 -0.000000656 0.000001936 0.000000447 17 6 -0.000000717 0.000002306 0.000000537 18 6 -0.000001131 0.000000836 0.000000100 19 6 -0.000002705 -0.000004378 -0.000001976 20 6 -0.000001292 -0.000000580 -0.000000482 21 6 -0.000001030 -0.000000656 -0.000000031 22 6 -0.000001126 -0.000001988 -0.000000966 23 6 -0.000002233 -0.000003101 -0.000001450 24 6 -0.000002582 -0.000003156 -0.000001154 25 6 -0.000001835 -0.000001957 -0.000001106 26 6 0.000000534 0.000000734 0.000000435 27 6 -0.000000316 -0.000000100 -0.000000326 28 6 -0.000000392 0.000000150 0.000000015 29 6 0.000000648 0.000001214 0.000000528 30 6 0.000001401 0.000002335 0.000000739 31 6 0.000001181 0.000002109 0.000000899 32 1 0.000004198 -0.000004125 -0.000000281 33 1 0.000004328 0.000000776 0.000001175 34 1 -0.000000796 -0.000000736 -0.000000415 35 1 0.000000066 0.000003167 0.000000930 36 1 -0.000000282 0.000002615 0.000000732 37 1 -0.000000448 0.000000396 -0.000000010 38 1 -0.000001175 -0.000001854 -0.000000885 39 1 -0.000003226 -0.000004034 -0.000001943 40 1 -0.000002451 -0.000001767 -0.000001155 41 1 -0.000001142 -0.000001015 -0.000000557 42 1 0.000000534 0.000001463 0.000000596 43 1 0.000002000 0.000003249 0.000001434 44 1 0.000002531 0.000001532 0.000001023 45 1 0.000001884 -0.000000038 0.000000407 46 1 -0.000002993 0.000001312 -0.000000300 47 1 -0.000002951 0.000003385 0.000000313 48 1 -0.000002357 0.000002572 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005431 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000072 Search for a local minimum. Step number 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= -3.14D-11 DEPred=-4.30D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.87419710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 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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=-1.039487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901344 8.099880 6.702103 2 9 0 -1.709384 11.024727 3.033160 3 9 0 2.316074 9.186782 -0.079982 4 8 0 1.179739 8.318094 4.482436 5 7 0 1.080697 11.283635 4.984210 6 7 0 2.361024 11.070269 5.349766 7 7 0 2.169837 13.016227 4.216801 8 7 0 -0.477957 7.325369 6.511302 9 7 0 3.571145 4.011262 12.033580 10 6 0 2.970047 12.136269 4.868222 11 6 0 0.988171 12.440474 4.307618 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063990 9.133632 4.235434 14 6 0 -1.255436 8.315253 4.392887 15 6 0 -1.255303 7.085034 3.484857 16 6 0 -1.424478 7.891941 5.821395 17 6 0 -2.169775 7.374185 8.069801 18 6 0 -0.875842 7.028308 7.794875 19 6 0 2.817521 4.523197 11.316895 20 6 0 0.070065 6.386974 8.713324 21 6 0 -0.202949 6.285404 10.081259 22 6 0 0.691552 5.673609 10.937465 23 6 0 1.888498 5.153203 10.435184 24 6 0 2.174726 5.253137 9.071219 25 6 0 1.270521 5.864639 8.222974 26 6 0 0.188454 9.632096 2.808214 27 6 0 1.219098 9.180648 1.990411 28 6 0 1.312098 9.638368 0.689200 29 6 0 0.412591 10.539310 0.150874 30 6 0 -0.617435 11.000277 0.958835 31 6 0 -0.707426 10.540667 2.257228 32 1 0 4.028776 12.286953 4.998455 33 1 0 0.053842 12.812385 3.921285 34 1 0 1.008405 7.866726 5.325733 35 1 0 -2.084546 8.968625 4.122032 36 1 0 -2.727040 7.230082 8.978999 37 1 0 -1.115687 6.699255 10.485779 38 1 0 0.474594 5.601447 11.993177 39 1 0 3.099607 4.850559 8.684522 40 1 0 1.485414 5.937049 7.167359 41 1 0 1.940676 8.479225 2.377268 42 1 0 0.521441 10.872220 -0.870351 43 1 0 -1.345857 11.710540 0.596855 44 1 0 -0.908414 10.830191 5.203830 45 1 0 0.195508 9.918157 6.240522 46 1 0 -0.401495 6.452382 3.719488 47 1 0 -2.168065 6.508976 3.625467 48 1 0 -1.191283 7.382874 2.439842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841141 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215839 4.781374 0.000000 5 N 5.379972 3.414408 5.618629 3.009322 0.000000 6 N 6.192297 4.683691 5.747321 3.118038 1.348478 7 N 7.487594 4.518344 5.757463 4.808671 2.185640 8 N 2.551289 5.224858 7.397060 2.801742 4.519876 9 N 9.329231 12.572997 13.232520 9.015952 10.429925 10 C 7.357227 5.147820 5.797575 4.234678 2.076074 11 C 6.301003 3.302330 5.621465 4.130530 1.343360 12 C 3.965745 2.907142 5.890828 2.415276 1.441415 13 C 3.993282 2.857720 4.868010 1.403926 2.493365 14 C 2.843919 3.065319 5.789802 2.436823 3.823411 15 C 3.753669 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959116 4.298879 17 C 1.712432 6.237481 9.477727 4.997939 5.947288 18 C 2.538715 6.272168 8.767024 4.106241 5.462205 19 C 8.172783 11.462244 12.324337 7.987077 9.424594 20 C 3.975968 7.545824 9.497668 4.781319 6.237383 21 C 4.689601 8.625905 10.863438 6.114775 7.253272 22 C 6.060856 9.842611 11.677567 6.992783 8.189326 23 C 6.749917 10.109872 11.270372 6.778944 8.243048 24 C 6.283561 9.211717 9.961828 5.607218 7.366644 25 C 4.971298 7.901931 9.003826 4.474294 6.315943 26 C 5.201625 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614410 2.343058 2.637374 3.661221 28 C 7.501669 4.067615 1.342959 4.018617 4.605167 29 C 7.736380 3.611922 2.346460 4.927956 4.935740 30 C 6.827421 2.344307 3.601858 4.779091 4.378081 31 C 5.525181 1.356578 4.054270 3.667802 3.344520 32 H 8.274089 6.195327 6.191521 4.912751 3.114164 33 H 6.218824 2.663354 5.854300 4.667033 2.126340 34 H 4.151492 4.755548 5.716144 0.971719 3.434694 35 H 2.842295 2.356681 6.088511 3.347931 4.015144 36 H 2.443601 7.126567 10.551152 6.055227 6.847516 37 H 4.412088 8.637344 11.384202 6.627951 7.490520 38 H 6.755338 10.698768 12.728191 8.018019 9.043242 39 H 7.106299 9.653219 9.809856 5.776436 7.691084 40 H 4.913038 7.292654 7.985907 3.601614 5.789293 41 H 6.503326 4.498079 2.584500 2.244264 3.924337 42 H 8.760330 4.498581 2.585748 5.967348 5.895585 43 H 7.261573 2.556965 4.498578 5.743262 5.031828 44 H 3.697457 2.321897 6.404435 3.345359 2.051927 45 H 3.620729 3.891052 6.706748 2.572893 2.055823 46 H 4.226048 4.804994 5.412772 2.561889 5.209359 47 H 3.540390 4.577469 6.403788 3.900654 5.932790 48 H 4.648147 3.726064 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682920 0.000000 9 N 9.796293 12.006461 7.607501 0.000000 10 C 1.318768 1.356101 6.142736 10.849858 0.000000 11 C 2.201876 1.317602 5.759345 11.722365 2.081982 12 C 2.438211 3.586493 3.289173 9.915059 3.465775 13 C 3.204476 4.416954 2.956873 9.967441 4.226277 14 C 4.645914 5.819163 2.464149 10.010016 5.716714 15 C 5.695419 6.888133 3.133911 10.287047 6.729209 16 C 4.965303 6.461589 1.301107 8.866068 6.183422 17 C 6.448858 8.093855 2.300772 7.744608 7.703592 18 C 5.726545 7.611436 1.376269 6.844332 7.031887 19 C 8.870129 11.088841 6.465761 1.159165 9.978353 20 C 6.204456 8.280988 2.455567 5.378259 7.499940 21 C 7.201105 9.237205 3.728505 4.819446 8.454365 22 C 7.945656 10.063135 4.866927 3.500989 9.153864 23 C 7.816421 10.028688 5.071021 2.586542 8.995778 24 C 6.908180 9.155925 4.228953 3.502545 8.104026 25 C 6.045090 8.246418 2.849689 4.821680 7.312735 26 C 3.639765 4.166815 4.413384 11.320060 4.272210 27 C 4.019941 4.535679 5.173057 11.537761 4.481441 28 C 4.987129 4.958792 6.515454 12.863225 5.143202 29 C 5.577346 5.074918 7.181750 13.920868 5.598592 30 C 5.306260 4.737856 6.659903 13.749200 5.426215 31 C 4.388582 4.271646 5.337409 12.510649 4.784040 32 H 2.094071 2.144407 6.871437 10.871497 1.077299 33 H 3.224689 2.146233 6.090841 12.475597 3.139757 34 H 3.477477 5.394072 1.976844 8.150303 4.720842 35 H 5.068267 5.872975 3.315122 10.915809 6.011628 36 H 7.335310 8.951950 3.340207 7.704441 8.568895 37 H 7.587616 9.486774 4.073718 5.620266 8.821071 38 H 8.809174 10.877722 5.824964 3.481228 9.984797 39 H 7.095837 9.354312 4.862770 3.484674 8.225723 40 H 5.515459 7.699935 2.492522 5.633741 6.776467 41 H 3.965595 4.901100 4.926602 10.764082 4.542953 42 H 6.489464 5.761344 8.250318 14.929329 6.365902 43 H 6.061441 5.212382 7.413748 14.637433 6.087104 44 H 3.281488 3.902385 3.765442 10.640006 4.106206 45 H 2.609649 4.194217 2.692476 8.935651 3.808057 46 H 5.622651 7.067046 2.926120 9.532316 6.707716 47 H 6.655167 7.842920 3.442530 10.482055 7.720820 48 H 5.889263 6.796277 4.133876 11.228904 6.768194 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696647 2.529394 1.560584 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891765 2.504517 1.499468 2.477727 17 C 7.056481 4.643566 4.773649 3.904014 4.684184 18 C 6.702764 4.262982 4.240907 3.657027 4.327062 19 C 10.731252 8.840088 8.887358 8.883162 9.191938 20 C 7.543077 5.242820 5.253157 4.913389 5.438819 21 C 8.522827 6.303596 6.508250 6.130709 6.727509 22 C 9.478043 7.376851 7.568540 7.321239 7.830947 23 C 9.563575 7.551252 7.590094 7.509476 7.869085 24 C 8.703885 6.694775 6.549676 6.559677 6.806496 25 C 7.658416 5.494679 5.295517 5.201494 5.506260 26 C 3.282491 2.527399 1.516877 2.515965 3.004963 27 C 4.006150 3.633794 2.525196 3.555857 3.570381 28 C 4.587992 4.769670 3.793193 4.696825 4.574577 29 C 4.606977 5.105487 4.333715 5.071826 5.082256 30 C 3.983275 4.384749 3.832077 4.405578 4.702849 31 C 3.269314 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123003 6.638072 7.567854 33 H 1.077285 2.825530 3.692157 4.707528 5.891254 34 H 4.685737 2.629681 1.919823 2.489248 3.020636 35 H 4.640018 2.755356 2.157845 1.089807 2.154425 36 H 7.922927 5.584477 5.823638 4.937169 5.689697 37 H 8.692380 6.476361 6.810626 6.305102 7.012933 38 H 10.300673 8.246691 8.533903 8.253615 8.808240 39 H 9.012339 7.143760 6.881429 7.027705 7.141053 40 H 7.121791 4.993758 4.564512 4.567911 4.731830 41 H 4.508327 3.890294 2.720842 3.782161 3.658524 42 H 5.430342 6.152467 5.413039 6.115312 6.038827 43 H 4.444125 5.043219 4.676257 5.093722 5.453811 44 H 2.644473 1.086535 2.182126 2.665140 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753504 4.687291 3.498993 2.164362 1.088462 48 H 5.815318 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424638 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016589 2.496446 3.708829 1.398606 22 C 5.964289 4.393478 3.764014 2.446868 2.417010 23 C 6.305834 5.195900 4.257795 1.427378 2.791718 24 C 5.520771 4.937243 3.753165 2.447255 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192230 5.725315 10.266962 6.739077 27 C 4.829669 7.190741 6.535530 10.546569 7.370377 28 C 6.072749 8.468957 7.879728 11.890298 8.746472 29 C 6.522131 8.910445 8.509874 12.909583 9.522330 30 C 5.827312 8.131676 7.910421 12.690190 9.049161 31 C 4.498132 6.778722 6.559768 11.432968 7.716140 32 H 7.052044 8.484720 7.715477 10.082942 8.017567 33 H 5.477830 7.192265 7.023145 11.447429 8.015598 34 H 2.482989 4.227686 3.217141 7.095499 3.813911 35 H 2.117256 4.258449 4.326150 9.775385 5.690978 36 H 3.479251 1.076081 2.206762 6.598117 2.933464 37 H 4.824347 2.720952 2.721537 4.571227 2.155254 38 H 6.851549 5.052541 4.635229 2.666325 3.396783 39 H 6.157504 5.874773 4.619335 2.667607 3.396988 40 H 3.755089 4.029909 2.675846 4.581718 2.143747 41 H 4.850894 7.107872 6.276018 9.815088 6.929812 42 H 7.579454 9.970216 9.581973 13.932374 10.590939 43 H 6.471761 8.679155 8.599750 13.561374 9.809294 44 H 3.046477 4.663561 4.600967 9.540982 5.745968 45 H 2.627845 3.925891 3.451816 7.858124 4.312741 46 H 2.745330 4.785577 4.143124 8.473748 5.016477 47 H 2.699559 4.527769 4.395852 9.378564 5.559712 48 H 3.427598 5.714364 5.376021 10.151371 6.476062 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015655 9.055796 9.006736 7.895935 6.684626 27 C 8.710136 9.624313 9.379904 8.153307 7.059986 28 C 10.087046 11.005967 10.743982 9.499085 8.426180 29 C 10.820681 11.836528 11.702798 10.517666 9.367358 30 C 10.277181 11.386830 11.413552 10.326498 9.094332 31 C 8.920606 10.049472 10.131265 9.093692 7.833749 32 H 8.930899 9.494483 9.221127 8.336634 7.697506 33 H 8.978458 10.029735 10.220563 9.389473 8.261720 34 H 5.155869 6.033381 5.851859 4.713790 3.531439 35 H 6.800917 8.063124 8.378449 7.512703 6.140760 36 H 2.911775 4.236150 5.266601 5.286220 4.291446 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292132 9.094435 8.717520 7.434474 6.438745 42 H 11.895435 12.902674 12.743277 11.538729 10.407956 43 H 10.986002 12.145936 12.257749 11.220846 9.958799 44 H 6.703886 7.875582 8.210845 7.454260 6.206424 45 H 5.301596 6.350080 6.570098 5.804529 4.638618 46 H 6.367058 7.341691 7.213356 6.059383 4.839676 47 H 6.751957 7.895604 8.041522 7.077654 5.777207 48 H 7.782833 8.869963 8.853359 7.735693 6.466075 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156888 5.156719 5.741517 6.295244 6.289781 33 H 3.372134 4.274998 4.701486 4.417191 3.537012 34 H 3.182256 3.590983 4.972764 5.854645 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035572 36 H 7.235217 8.259363 9.530753 9.937005 9.109766 37 H 8.321499 9.153131 10.512158 11.130674 10.464688 38 H 10.034518 10.649897 12.032375 12.830685 12.332745 39 H 8.115966 8.191283 9.489124 10.602127 10.550909 40 H 5.859831 6.114953 7.462998 8.459481 8.282755 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192059 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359917 3.613789 4.719063 5.486413 5.324584 47 H 3.996869 4.613471 5.525061 5.914065 5.448593 48 H 2.664276 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744166 0.000000 33 H 2.917073 4.151684 0.000000 34 H 4.416985 5.363595 5.229073 0.000000 35 H 2.800940 7.010857 4.403123 3.497059 0.000000 36 H 7.760220 9.330472 8.029688 5.263574 5.198602 37 H 9.090223 9.370089 9.046034 5.700949 6.825394 38 H 10.980972 10.307974 10.831902 7.061958 8.935436 39 H 9.390470 8.351670 9.765029 4.975123 8.040536 40 H 7.078928 7.175940 7.736708 2.709756 5.586509 41 H 3.358034 5.072432 4.971962 3.152417 4.414309 42 H 3.376654 6.981816 5.190632 6.903737 5.944638 43 H 2.129093 6.970869 3.771611 6.532973 4.526657 44 H 2.967605 5.151716 2.549500 3.531456 2.453366 45 H 4.131517 4.674170 3.711535 2.388724 3.253960 46 H 4.352685 7.436751 6.379475 2.562852 3.053879 47 H 4.501119 8.583178 6.690093 3.850241 2.510662 48 H 3.199863 7.605623 5.764079 3.660752 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269057 0.000000 38 H 4.689156 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284693 4.941954 2.467360 0.000000 41 H 8.181124 8.846332 10.143801 7.368296 5.441957 42 H 10.992156 12.208829 13.901568 11.584599 9.481031 43 H 9.604296 11.088586 13.057994 11.499210 9.193520 44 H 5.524499 6.708694 8.680306 7.995965 5.790397 45 H 4.823514 5.486599 7.197563 6.331467 4.286269 46 H 5.803053 6.808355 8.363345 6.282922 3.964064 47 H 5.430723 6.943168 8.821895 7.489510 5.120548 48 H 6.718814 8.075279 9.859758 7.988766 5.621790 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375710 6.438432 6.187963 4.650317 4.327079 47 H 4.724578 6.817897 6.074930 4.769785 4.903825 48 H 3.318896 5.105521 4.706292 4.427600 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459795592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2061389832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000004 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3128 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000316 0.000003405 0.000000903 2 9 0.000002258 0.000002959 0.000001218 3 9 -0.000000891 -0.000000925 -0.000000687 4 8 -0.000000705 -0.000000690 -0.000000398 5 7 0.000003033 -0.000000399 -0.000000021 6 7 0.000002860 -0.000002419 0.000000267 7 7 0.000004629 -0.000001942 0.000000520 8 7 -0.000001084 0.000000528 0.000000515 9 7 -0.000002875 -0.000005548 -0.000002178 10 6 0.000004149 -0.000002831 -0.000000112 11 6 0.000004145 -0.000000279 0.000001226 12 6 0.000001908 0.000000196 0.000000550 13 6 0.000000429 0.000000754 0.000000005 14 6 -0.000000669 0.000002061 0.000000385 15 6 -0.000002268 0.000002405 0.000000162 16 6 -0.000000443 0.000001970 0.000000380 17 6 -0.000000074 0.000002100 0.000000497 18 6 -0.000000729 0.000000661 0.000000012 19 6 -0.000002534 -0.000004511 -0.000001841 20 6 -0.000001370 -0.000000521 -0.000000484 21 6 -0.000001028 -0.000000538 -0.000000945 22 6 -0.000001629 -0.000001786 -0.000000831 23 6 -0.000002233 -0.000003103 -0.000001438 24 6 -0.000002479 -0.000003057 -0.000001700 25 6 -0.000002632 -0.000001555 -0.000000917 26 6 0.000000116 0.000001095 0.000000217 27 6 -0.000000574 -0.000000041 0.000000038 28 6 -0.000000397 0.000000084 0.000000203 29 6 0.000000347 0.000001478 0.000000408 30 6 0.000001284 0.000002235 0.000001204 31 6 0.000001381 0.000001908 0.000001042 32 1 0.000004200 -0.000004156 -0.000000281 33 1 0.000004541 0.000000565 0.000001286 34 1 -0.000000807 -0.000000788 -0.000000315 35 1 0.000000074 0.000003193 0.000000970 36 1 -0.000000304 0.000002679 0.000000660 37 1 -0.000000359 0.000000283 0.000000018 38 1 -0.000001141 -0.000001934 -0.000000760 39 1 -0.000003097 -0.000004068 -0.000001903 40 1 -0.000002381 -0.000001792 -0.000000995 41 1 -0.000001047 -0.000001093 -0.000000614 42 1 0.000000560 0.000001474 0.000000516 43 1 0.000002069 0.000003221 0.000001400 44 1 0.000002634 0.000001501 0.000001012 45 1 0.000001893 -0.000000007 0.000000479 46 1 -0.000003025 0.000001309 -0.000000291 47 1 -0.000003022 0.000003325 0.000000318 48 1 -0.000002396 0.000002596 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005548 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000105 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= 5.73D-11 DEPred=-1.04D-11 R=-5.51D+00 Trust test=-5.51D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.31885667D-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: 0.25238 0.74762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000023 0.000004 NO Predicted change in Energy=-3.273505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099855 6.702093 2 9 0 -1.709375 11.024738 3.033173 3 9 0 2.316059 9.186780 -0.079993 4 8 0 1.179736 8.318079 4.482426 5 7 0 1.080711 11.283623 4.984208 6 7 0 2.361043 11.070247 5.349743 7 7 0 2.169849 13.016219 4.216803 8 7 0 -0.477956 7.325372 6.511304 9 7 0 3.571150 4.011295 12.033598 10 6 0 2.970064 12.136249 4.868202 11 6 0 0.988181 12.440470 4.307631 12 6 0 0.046259 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235432 14 6 0 -1.255439 8.315254 4.392886 15 6 0 -1.255317 7.085040 3.484851 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169784 7.374162 8.069792 18 6 0 -0.875846 7.028301 7.794873 19 6 0 2.817525 4.523223 11.316909 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202967 6.285379 10.081255 22 6 0 0.691535 5.673593 10.937465 23 6 0 1.888499 5.153221 10.435194 24 6 0 2.174744 5.253179 9.071234 25 6 0 1.270537 5.864673 8.222985 26 6 0 0.188453 9.632094 2.808213 27 6 0 1.219091 9.180644 1.990404 28 6 0 1.312089 9.638369 0.689195 29 6 0 0.412585 10.539319 0.150876 30 6 0 -0.617434 11.000290 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028796 12.286925 4.998422 33 1 0 0.053848 12.812390 3.921315 34 1 0 1.008405 7.866716 5.325726 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727053 7.230052 8.978987 37 1 0 -1.115721 6.699203 10.485768 38 1 0 0.474564 5.601411 11.993173 39 1 0 3.099639 4.850627 8.684544 40 1 0 1.485443 5.937101 7.167374 41 1 0 1.940666 8.479214 2.377255 42 1 0 0.521433 10.872233 -0.870348 43 1 0 -1.345853 11.710558 0.596870 44 1 0 -0.908399 10.830186 5.203840 45 1 0 0.195526 9.918143 6.240521 46 1 0 -0.401513 6.452381 3.719475 47 1 0 -2.168083 6.508986 3.625463 48 1 0 -1.191302 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379994 3.414402 5.618626 3.009326 0.000000 6 N 6.192325 4.683681 5.747304 3.118037 1.348478 7 N 7.487615 4.518336 5.757467 4.808679 2.185640 8 N 2.551289 5.224853 7.397064 2.801742 4.519869 9 N 9.329231 12.572986 13.232534 9.015955 10.429905 10 C 7.357253 5.147809 5.797561 4.234680 2.076074 11 C 6.301021 3.302325 5.621477 4.130540 1.343359 12 C 3.965766 2.907141 5.890827 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789802 2.436822 3.823411 15 C 3.753655 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237485 9.477730 4.997946 5.947304 18 C 2.538715 6.272166 8.767029 4.106245 5.462208 19 C 8.172784 11.462234 12.324350 7.987080 9.424576 20 C 3.975968 7.545818 9.497676 4.781323 6.237378 21 C 4.689599 8.625905 10.863451 6.114787 7.253286 22 C 6.060855 9.842609 11.677582 6.992794 8.189332 23 C 6.749917 10.109863 11.270384 6.778947 8.243033 24 C 6.283562 9.211702 9.961834 5.607211 7.366609 25 C 4.971299 7.901917 9.003830 4.474285 6.315911 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614410 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935735 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274117 6.195314 6.191499 4.912752 3.114164 33 H 6.218837 2.663354 5.854324 4.667044 2.126340 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126571 10.551155 6.055234 6.847537 37 H 4.412086 8.637352 11.384219 6.627971 7.490552 38 H 6.755336 10.698769 12.728209 8.018034 9.043259 39 H 7.106300 9.653199 9.809858 5.776422 7.691033 40 H 4.913041 7.292635 7.985904 3.601591 5.789241 41 H 6.503329 4.498079 2.584499 2.244264 3.924338 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261577 2.556965 4.498578 5.743262 5.031821 44 H 3.697477 2.321897 6.404436 3.345359 2.051927 45 H 3.620757 3.891052 6.706747 2.572893 2.055823 46 H 4.226036 4.804993 5.412771 2.561888 5.209360 47 H 3.540367 4.577470 6.403789 3.900653 5.932791 48 H 4.648133 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682914 0.000000 9 N 9.796278 12.006438 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849842 0.000000 11 C 2.201876 1.317602 5.759337 11.722341 2.081982 12 C 2.438211 3.586493 3.289163 9.915040 3.465775 13 C 3.204471 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464150 10.010020 5.716712 15 C 5.695416 6.888135 3.133922 10.287068 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448884 8.093871 2.300771 7.744608 7.703615 18 C 5.726555 7.611439 1.376269 6.844332 7.031896 19 C 8.870117 11.088822 6.465763 1.159165 9.978339 20 C 6.204459 8.280983 2.455568 5.378260 7.499942 21 C 7.201132 9.237221 3.728506 4.819446 8.454391 22 C 7.945675 10.063143 4.866928 3.500989 9.153883 23 C 7.816412 10.028673 5.071022 2.586543 8.995769 24 C 6.908145 9.155889 4.228953 3.502545 8.103990 25 C 6.045058 8.246385 2.849688 4.821680 7.312703 26 C 3.639753 4.166816 4.413383 11.320060 4.272201 27 C 4.019927 4.535684 5.173059 11.537768 4.481431 28 C 4.987112 4.958794 6.515456 12.863234 5.143188 29 C 5.577328 5.074916 7.181751 13.920872 5.598575 30 C 5.306244 4.737850 6.659901 13.749199 5.426199 31 C 4.388568 4.271641 5.337407 12.510645 4.784027 32 H 2.094071 2.144406 6.871436 10.871485 1.077299 33 H 3.224689 2.146233 6.090831 12.475568 3.139757 34 H 3.477473 5.394075 1.976845 8.150305 4.720842 35 H 5.068264 5.872972 3.315121 10.915808 6.011625 36 H 7.335340 8.951970 3.340207 7.704441 8.568924 37 H 7.587665 9.486810 4.073720 5.620266 8.821119 38 H 8.809207 10.877743 5.824966 3.481228 9.984830 39 H 7.095780 9.354256 4.862770 3.484675 8.225664 40 H 5.515400 7.699882 2.492521 5.633741 6.776409 41 H 3.965583 4.901109 4.926606 10.764094 4.542948 42 H 6.489445 5.761341 8.250320 14.929335 6.365884 43 H 6.061425 5.212372 7.413746 14.637428 6.087087 44 H 3.281489 3.902383 3.765430 10.639982 4.106206 45 H 2.609653 4.194217 2.692464 8.935627 3.808059 46 H 5.622648 7.067050 2.926134 9.532344 6.707716 47 H 6.655165 7.842921 3.442541 10.482079 7.720818 48 H 5.889257 6.796278 4.133885 11.228926 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643578 4.773655 3.904013 4.684178 18 C 6.702763 4.262981 4.240909 3.657028 4.327067 19 C 10.731229 8.840070 8.887355 8.883166 9.191958 20 C 7.543069 5.242812 5.253157 4.913390 5.438829 21 C 8.522834 6.303602 6.508258 6.130712 6.727514 22 C 9.478044 7.376852 7.568545 7.321242 7.830956 23 C 9.563556 7.551237 7.590092 7.509480 7.869102 24 C 8.703849 6.694745 6.549666 6.559680 6.806520 25 C 7.658383 5.494649 5.295506 5.201496 5.506282 26 C 3.282499 2.527399 1.516877 2.515965 3.004963 27 C 4.006162 3.633793 2.525196 3.555857 3.570382 28 C 4.588003 4.769669 3.793192 4.696825 4.574578 29 C 4.606984 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384748 3.832076 4.405578 4.702850 31 C 3.269316 3.083172 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077285 2.825529 3.692165 4.707531 5.891262 34 H 4.685740 2.629677 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157845 1.089807 2.154425 36 H 7.922940 5.584491 5.823644 4.937168 5.689689 37 H 8.692406 6.476383 6.810641 6.305105 7.012930 38 H 10.300684 8.246699 8.533912 8.253618 8.808245 39 H 9.012288 7.143718 6.881412 7.027708 7.141082 40 H 7.121742 4.993714 4.564491 4.567913 4.731861 41 H 4.508340 3.890294 2.720842 3.782161 3.658525 42 H 5.430349 6.152466 5.413039 6.115313 6.038827 43 H 4.444124 5.043218 4.676257 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843995 4.210124 46 H 6.175305 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713761 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393476 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760031 2.478764 3.710125 1.397989 26 C 3.835226 6.192234 5.725317 10.266962 6.739078 27 C 4.829670 7.190745 6.535534 10.546576 7.370381 28 C 6.072750 8.468960 7.879732 11.890306 8.746477 29 C 6.522132 8.910448 8.509876 12.909587 9.522332 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498133 6.778725 6.559768 11.432964 7.716138 32 H 7.052050 8.484748 7.715489 10.082933 8.017574 33 H 5.477829 7.192269 7.023138 11.447402 8.015584 34 H 2.482992 4.227694 3.217146 7.095501 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206762 6.598117 2.933464 37 H 4.824348 2.720948 2.721537 4.571226 2.155255 38 H 6.851550 5.052538 4.635229 2.666325 3.396783 39 H 6.157504 5.874774 4.619335 2.667607 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815099 6.929820 42 H 7.579455 9.970218 9.581975 13.932379 10.590942 43 H 6.471761 8.679157 8.599749 13.561370 9.809291 44 H 3.046476 4.663569 4.600961 9.540960 5.745955 45 H 2.627850 3.925909 3.451817 7.858102 4.312731 46 H 2.745331 4.785574 4.143132 8.473775 5.016492 47 H 2.699558 4.527758 4.395855 9.378586 5.559723 48 H 3.427598 5.714358 5.376025 10.151391 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006737 7.895928 6.684619 27 C 8.710148 9.624324 9.379910 8.153307 7.059984 28 C 10.087057 11.005979 10.743989 9.499086 8.426179 29 C 10.820690 11.836536 11.702801 10.517664 9.367355 30 C 10.277186 11.386834 11.413551 10.326491 9.094325 31 C 8.920610 10.049475 10.131262 9.093683 7.833740 32 H 8.930933 9.494509 9.221122 8.336599 7.697475 33 H 8.978457 10.029727 10.220540 9.389437 8.261687 34 H 5.155880 6.033391 5.851861 4.713783 3.531430 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292146 9.094450 8.717530 7.434477 6.438746 42 H 11.895444 12.902683 12.743282 11.538728 10.407954 43 H 10.986005 12.145938 12.257745 11.220837 9.958790 44 H 6.703885 7.875576 8.210824 7.454228 6.206393 45 H 5.301604 6.350080 6.570078 5.804492 4.638581 46 H 6.367067 7.341705 7.213380 6.059415 4.839705 47 H 6.751957 7.895610 8.041541 7.077685 5.777236 48 H 7.782838 8.869972 8.853377 7.735717 6.466096 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156876 5.156704 5.741496 6.295221 6.289760 33 H 3.372150 4.275019 4.701508 4.417212 3.537028 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035572 36 H 7.235222 8.259367 9.530756 9.937007 9.109769 37 H 8.321513 9.153147 10.512174 11.130687 10.464699 38 H 10.034529 10.649912 12.032390 12.830696 12.332752 39 H 8.115954 8.191277 9.489121 10.602120 10.550897 40 H 5.859816 6.114943 7.462991 8.459472 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525062 5.914067 5.448594 48 H 2.664277 3.040382 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744150 0.000000 33 H 2.917086 4.151684 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330506 8.029692 5.263582 5.198600 37 H 9.090234 9.370147 9.046048 5.700967 6.825394 38 H 10.980979 10.308017 10.831902 7.061972 8.935435 39 H 9.390455 8.351608 9.764982 4.975109 8.040535 40 H 7.078912 7.175880 7.736663 2.709731 5.586508 41 H 3.358034 5.072421 4.971983 3.152419 4.414309 42 H 3.376654 6.981790 5.190653 6.903738 5.944638 43 H 2.129093 6.970847 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388719 3.253963 46 H 4.352685 7.436749 6.379484 2.562860 3.053879 47 H 4.501120 8.583175 6.690098 3.850246 2.510662 48 H 3.199863 7.605615 5.764089 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269048 0.000000 38 H 4.689151 2.450800 0.000000 39 H 6.300691 4.942763 4.289723 0.000000 40 H 4.764324 4.284693 4.941953 2.467359 0.000000 41 H 8.181129 8.846351 10.143820 7.368294 5.441949 42 H 10.992158 12.208841 13.901580 11.584595 9.481024 43 H 9.604297 11.088595 13.057998 11.499197 9.193507 44 H 5.524509 6.708708 8.680306 7.995924 5.790356 45 H 4.823535 5.486626 7.197572 6.331417 4.286215 46 H 5.803049 6.808357 8.363357 6.282960 3.964104 47 H 5.430709 6.943157 8.821896 7.489549 5.120589 48 H 6.718807 8.075278 9.859765 7.988795 5.621819 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187962 4.650317 4.327082 47 H 4.724578 6.817898 6.074931 4.769784 4.903828 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459309249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060903524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 1384. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000138 0.000003434 0.000000975 2 9 0.000002081 0.000003014 0.000001349 3 9 -0.000001082 -0.000000847 -0.000000535 4 8 -0.000000600 -0.000000722 -0.000000350 5 7 0.000003010 -0.000000698 0.000000387 6 7 0.000002904 -0.000002322 0.000000046 7 7 0.000004763 -0.000001833 0.000000552 8 7 -0.000001059 0.000000622 0.000000089 9 7 -0.000002982 -0.000005494 -0.000002304 10 6 0.000004029 -0.000002873 0.000000030 11 6 0.000004133 -0.000000427 0.000000869 12 6 0.000001950 0.000000345 0.000000571 13 6 0.000000322 0.000000706 0.000000218 14 6 -0.000000602 0.000002105 0.000000467 15 6 -0.000002323 0.000002367 0.000000155 16 6 -0.000000559 0.000001932 0.000000456 17 6 -0.000000313 0.000002176 0.000000529 18 6 -0.000000910 0.000000770 0.000000022 19 6 -0.000002508 -0.000004513 -0.000001785 20 6 -0.000001370 -0.000000533 -0.000000520 21 6 -0.000001014 -0.000000589 -0.000000507 22 6 -0.000001516 -0.000001823 -0.000000853 23 6 -0.000002263 -0.000003084 -0.000001457 24 6 -0.000002552 -0.000003068 -0.000001608 25 6 -0.000002238 -0.000001766 -0.000001013 26 6 0.000000317 0.000000913 0.000000335 27 6 -0.000000455 -0.000000087 -0.000000103 28 6 -0.000000379 0.000000150 -0.000000009 29 6 0.000000510 0.000001327 0.000000496 30 6 0.000001335 0.000002280 0.000001014 31 6 0.000001316 0.000001998 0.000000895 32 1 0.000004199 -0.000004155 -0.000000269 33 1 0.000004475 0.000000698 0.000001246 34 1 -0.000000804 -0.000000753 -0.000000391 35 1 0.000000053 0.000003169 0.000000949 36 1 -0.000000299 0.000002630 0.000000698 37 1 -0.000000391 0.000000340 0.000000013 38 1 -0.000001149 -0.000001898 -0.000000803 39 1 -0.000003129 -0.000004074 -0.000001920 40 1 -0.000002411 -0.000001793 -0.000001049 41 1 -0.000001093 -0.000001053 -0.000000567 42 1 0.000000553 0.000001462 0.000000561 43 1 0.000002029 0.000003236 0.000001417 44 1 0.000002619 0.000001503 0.000001033 45 1 0.000001889 -0.000000032 0.000000414 46 1 -0.000003007 0.000001320 -0.000000297 47 1 -0.000002976 0.000003371 0.000000322 48 1 -0.000002364 0.000002572 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005494 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000025 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.77D-11 DEPred=-3.27D-11 R= 5.42D-01 Trust test= 5.42D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.07963225D-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= 1.69168202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 -0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00000 -0.00000 -3.11885 D5 1.22532 -0.00000 0.00000 -0.00000 -0.00000 1.22531 D6 -0.87093 -0.00000 0.00000 -0.00000 -0.00000 -0.87093 D7 -2.95283 0.00000 0.00000 -0.00000 -0.00000 -2.95283 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 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-0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.081330D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099853 6.702092 2 9 0 -1.709375 11.024738 3.033173 3 9 0 2.316057 9.186780 -0.079994 4 8 0 1.179736 8.318079 4.482425 5 7 0 1.080713 11.283622 4.984208 6 7 0 2.361044 11.070246 5.349744 7 7 0 2.169851 13.016217 4.216802 8 7 0 -0.477956 7.325373 6.511304 9 7 0 3.571150 4.011296 12.033599 10 6 0 2.970066 12.136248 4.868202 11 6 0 0.988183 12.440470 4.307631 12 6 0 0.046260 10.312489 5.238149 13 6 0 0.063992 9.133626 4.235432 14 6 0 -1.255439 8.315255 4.392887 15 6 0 -1.255318 7.085040 3.484851 16 6 0 -1.424479 7.891938 5.821394 17 6 0 -2.169784 7.374160 8.069792 18 6 0 -0.875846 7.028300 7.794873 19 6 0 2.817525 4.523223 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202969 6.285376 10.081254 22 6 0 0.691533 5.673590 10.937465 23 6 0 1.888499 5.153221 10.435195 24 6 0 2.174746 5.253183 9.071236 25 6 0 1.270539 5.864676 8.222986 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312088 9.638369 0.689194 29 6 0 0.412583 10.539319 0.150876 30 6 0 -0.617435 11.000290 0.958843 31 6 0 -0.707423 10.540674 2.257236 32 1 0 4.028797 12.286924 4.998422 33 1 0 0.053851 12.812390 3.921314 34 1 0 1.008405 7.866716 5.325726 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727053 7.230050 8.978986 37 1 0 -1.115724 6.699198 10.485767 38 1 0 0.474560 5.601406 11.993173 39 1 0 3.099642 4.850633 8.684546 40 1 0 1.485446 5.937107 7.167376 41 1 0 1.940665 8.479214 2.377254 42 1 0 0.521431 10.872233 -0.870348 43 1 0 -1.345854 11.710559 0.596870 44 1 0 -0.908398 10.830186 5.203839 45 1 0 0.195527 9.918144 6.240521 46 1 0 -0.401513 6.452382 3.719474 47 1 0 -2.168084 6.508987 3.625464 48 1 0 -1.191303 7.382885 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379997 3.414403 5.618627 3.009326 0.000000 6 N 6.192326 4.683682 5.747306 3.118037 1.348478 7 N 7.487618 4.518336 5.757467 4.808679 2.185640 8 N 2.551289 5.224853 7.397064 2.801742 4.519868 9 N 9.329231 12.572986 13.232537 9.015956 10.429905 10 C 7.357255 5.147810 5.797563 4.234680 2.076074 11 C 6.301023 3.302326 5.621477 4.130539 1.343359 12 C 3.965768 2.907141 5.890827 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789802 2.436822 3.823411 15 C 3.753654 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237485 9.477730 4.997946 5.947306 18 C 2.538715 6.272166 8.767030 4.106246 5.462209 19 C 8.172784 11.462234 12.324353 7.987081 9.424576 20 C 3.975968 7.545818 9.497677 4.781323 6.237378 21 C 4.689599 8.625906 10.863453 6.114789 7.253288 22 C 6.060855 9.842610 11.677584 6.992796 8.189334 23 C 6.749917 10.109863 11.270386 6.778948 8.243033 24 C 6.283562 9.211701 9.961835 5.607211 7.366607 25 C 4.971299 7.901916 9.003830 4.474285 6.315908 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935736 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525187 1.356578 4.054270 3.667802 3.344515 32 H 8.274119 6.195315 6.191501 4.912752 3.114164 33 H 6.218839 2.663354 5.854322 4.667044 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126571 10.551155 6.055235 6.847538 37 H 4.412085 8.637353 11.384221 6.627973 7.490556 38 H 6.755336 10.698770 12.728212 8.018037 9.043262 39 H 7.106300 9.653198 9.809859 5.776421 7.691029 40 H 4.913041 7.292633 7.985904 3.601589 5.789236 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895580 43 H 7.261577 2.556965 4.498578 5.743262 5.031822 44 H 3.697479 2.321897 6.404436 3.345359 2.051927 45 H 3.620759 3.891052 6.706747 2.572893 2.055823 46 H 4.226035 4.804993 5.412770 2.561888 5.209360 47 H 3.540365 4.577470 6.403789 3.900653 5.932791 48 H 4.648132 3.726062 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682913 0.000000 9 N 9.796278 12.006438 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849841 0.000000 11 C 2.201876 1.317602 5.759336 11.722341 2.081982 12 C 2.438211 3.586493 3.289163 9.915041 3.465775 13 C 3.204471 4.416957 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010020 5.716712 15 C 5.695416 6.888135 3.133923 10.287069 6.729207 16 C 4.965308 6.461592 1.301107 8.866069 6.183427 17 C 6.448885 8.093872 2.300771 7.744608 7.703617 18 C 5.726555 7.611439 1.376269 6.844332 7.031896 19 C 8.870116 11.088822 6.465763 1.159165 9.978339 20 C 6.204458 8.280983 2.455567 5.378260 7.499942 21 C 7.201134 9.237223 3.728506 4.819447 8.454393 22 C 7.945677 10.063146 4.866928 3.500989 9.153884 23 C 7.816412 10.028672 5.071022 2.586543 8.995769 24 C 6.908142 9.155886 4.228953 3.502545 8.103987 25 C 6.045054 8.246382 2.849688 4.821680 7.312700 26 C 3.639755 4.166816 4.413383 11.320061 4.272202 27 C 4.019929 4.535683 5.173059 11.537770 4.481432 28 C 4.987114 4.958794 6.515456 12.863236 5.143189 29 C 5.577330 5.074916 7.181752 13.920874 5.598577 30 C 5.306245 4.737850 6.659902 13.749200 5.426200 31 C 4.388570 4.271642 5.337407 12.510646 4.784028 32 H 2.094071 2.144406 6.871435 10.871484 1.077299 33 H 3.224688 2.146233 6.090831 12.475569 3.139757 34 H 3.477472 5.394074 1.976845 8.150306 4.720841 35 H 5.068264 5.872973 3.315121 10.915809 6.011625 36 H 7.335342 8.951972 3.340207 7.704440 8.568926 37 H 7.587668 9.486815 4.073720 5.620266 8.821124 38 H 8.809210 10.877747 5.824966 3.481229 9.984834 39 H 7.095775 9.354251 4.862769 3.484676 8.225658 40 H 5.515394 7.699877 2.492521 5.633741 6.776403 41 H 3.965585 4.901108 4.926606 10.764097 4.542948 42 H 6.489448 5.761342 8.250320 14.929337 6.365886 43 H 6.061427 5.212373 7.413746 14.637429 6.087089 44 H 3.281488 3.902383 3.765430 10.639983 4.106206 45 H 2.609653 4.194217 2.692464 8.935627 3.808059 46 H 5.622648 7.067050 2.926136 9.532346 6.707716 47 H 6.655165 7.842921 3.442542 10.482080 7.720819 48 H 5.889258 6.796278 4.133886 11.228928 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434321 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056494 4.643579 4.773656 3.904013 4.684177 18 C 6.702764 4.262982 4.240909 3.657028 4.327067 19 C 10.731229 8.840071 8.887356 8.883166 9.191959 20 C 7.543069 5.242812 5.253157 4.913391 5.438830 21 C 8.522837 6.303604 6.508259 6.130712 6.727513 22 C 9.478046 7.376853 7.568547 7.321242 7.830956 23 C 9.563556 7.551237 7.590093 7.509480 7.869103 24 C 8.703847 6.694743 6.549666 6.559680 6.806521 25 C 7.658381 5.494648 5.295505 5.201496 5.506284 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633793 2.525196 3.555857 3.570381 28 C 4.588002 4.769669 3.793192 4.696825 4.574577 29 C 4.606984 5.105486 4.333715 5.071826 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567851 33 H 1.077285 2.825529 3.692164 4.707531 5.891261 34 H 4.685739 2.629677 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922942 5.584493 5.823645 4.937168 5.689688 37 H 8.692410 6.476386 6.810643 6.305105 7.012930 38 H 10.300687 8.246702 8.533914 8.253618 8.808245 39 H 9.012284 7.143716 6.881411 7.027708 7.141084 40 H 7.121737 4.993710 4.564489 4.567913 4.731863 41 H 4.508339 3.890294 2.720842 3.782161 3.658525 42 H 5.430349 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043218 4.676257 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815323 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829670 7.190745 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746478 29 C 6.522132 8.910448 8.509876 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778725 6.559769 11.432965 7.716139 32 H 7.052050 8.484749 7.715489 10.082932 8.017573 33 H 5.477829 7.192271 7.023139 11.447402 8.015584 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107878 6.276024 9.815101 6.929821 42 H 7.579455 9.970218 9.581976 13.932381 10.590943 43 H 6.471761 8.679157 8.599749 13.561371 9.809291 44 H 3.046476 4.663571 4.600962 9.540960 5.745955 45 H 2.627850 3.925911 3.451817 7.858102 4.312731 46 H 2.745332 4.785574 4.143132 8.473777 5.016494 47 H 2.699557 4.527756 4.395855 9.378587 5.559723 48 H 3.427598 5.714357 5.376025 10.151393 6.476073 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895929 6.684619 27 C 8.710149 9.624326 9.379912 8.153307 7.059984 28 C 10.087059 11.005981 10.743990 9.499087 8.426180 29 C 10.820691 11.836538 11.702803 10.517665 9.367355 30 C 10.277187 11.386835 11.413551 10.326491 9.094325 31 C 8.920611 10.049476 10.131262 9.093682 7.833739 32 H 8.930935 9.494511 9.221121 8.336595 7.697472 33 H 8.978459 10.029729 10.220540 9.389435 8.261685 34 H 5.155882 6.033392 5.851862 4.713783 3.531430 35 H 6.800916 8.063123 8.378448 7.512702 6.140758 36 H 2.911770 4.236147 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292148 9.094452 8.717532 7.434478 6.438747 42 H 11.895445 12.902684 12.743283 11.538729 10.407954 43 H 10.986006 12.145938 12.257746 11.220837 9.958790 44 H 6.703887 7.875577 8.210825 7.454227 6.206392 45 H 5.301606 6.350081 6.570078 5.804490 4.638579 46 H 6.367068 7.341706 7.213382 6.059417 4.839708 47 H 6.751956 7.895610 8.041542 7.077686 5.777237 48 H 7.782838 8.869973 8.853379 7.735719 6.466098 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156877 5.156705 5.741498 6.295223 6.289762 33 H 3.372149 4.275018 4.701507 4.417210 3.537027 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035572 36 H 7.235222 8.259368 9.530756 9.937007 9.109769 37 H 8.321514 9.153149 10.512175 11.130688 10.464700 38 H 10.034530 10.649914 12.032392 12.830698 12.332754 39 H 8.115953 8.191277 9.489121 10.602120 10.550897 40 H 5.859815 6.114943 7.462991 8.459472 8.282741 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744151 0.000000 33 H 2.917085 4.151684 0.000000 34 H 4.416984 5.363593 5.229076 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330508 8.029694 5.263583 5.198599 37 H 9.090235 9.370151 9.046052 5.700969 6.825393 38 H 10.980980 10.308020 10.831906 7.061974 8.935435 39 H 9.390455 8.351602 9.764978 4.975109 8.040535 40 H 7.078911 7.175874 7.736659 2.709730 5.586508 41 H 3.358034 5.072422 4.971982 3.152419 4.414309 42 H 3.376654 6.981793 5.190652 6.903739 5.944638 43 H 2.129093 6.970849 3.771622 6.532973 4.526657 44 H 2.967606 5.151716 2.549495 3.531451 2.453364 45 H 4.131516 4.674173 3.711530 2.388719 3.253962 46 H 4.352684 7.436749 6.379483 2.562861 3.053879 47 H 4.501120 8.583176 6.690098 3.850247 2.510662 48 H 3.199862 7.605616 5.764088 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846353 10.143823 7.368294 5.441948 42 H 10.992158 12.208843 13.901582 11.584595 9.481023 43 H 9.604297 11.088596 13.058000 11.499196 9.193506 44 H 5.524511 6.708711 8.680309 7.995922 5.790353 45 H 4.823537 5.486629 7.197575 6.331414 4.286211 46 H 5.803048 6.808357 8.363357 6.282963 3.964107 47 H 5.430707 6.943155 8.821894 7.489552 5.120592 48 H 6.718805 8.075278 9.859765 7.988798 5.621821 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650317 4.327082 47 H 4.724579 6.817898 6.074931 4.769784 4.903828 48 H 3.318898 5.105521 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458576326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060170617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3541 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 1648. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000003432 0.000000994 2 9 0.000002028 0.000003028 0.000001380 3 9 -0.000001130 -0.000000823 -0.000000489 4 8 -0.000000571 -0.000000702 -0.000000336 5 7 0.000003101 -0.000000773 0.000000510 6 7 0.000002910 -0.000002316 -0.000000079 7 7 0.000004800 -0.000001757 0.000000583 8 7 -0.000001056 0.000000679 -0.000000112 9 7 -0.000002960 -0.000005500 -0.000002285 10 6 0.000003971 -0.000002937 0.000000080 11 6 0.000004118 -0.000000449 0.000000804 12 6 0.000001989 0.000000384 0.000000570 13 6 0.000000303 0.000000626 0.000000265 14 6 -0.000000626 0.000002123 0.000000509 15 6 -0.000002344 0.000002369 0.000000164 16 6 -0.000000596 0.000001926 0.000000420 17 6 -0.000000490 0.000002220 0.000000573 18 6 -0.000000956 0.000000804 0.000000008 19 6 -0.000002814 -0.000004312 -0.000002079 20 6 -0.000001357 -0.000000562 -0.000000488 21 6 -0.000000984 -0.000000617 -0.000000300 22 6 -0.000001275 -0.000001918 -0.000000913 23 6 -0.000002172 -0.000003142 -0.000001394 24 6 -0.000002580 -0.000003128 -0.000001334 25 6 -0.000002061 -0.000001874 -0.000001018 26 6 0.000000389 0.000000854 0.000000370 27 6 -0.000000404 -0.000000109 -0.000000164 28 6 -0.000000366 0.000000143 -0.000000027 29 6 0.000000551 0.000001300 0.000000510 30 6 0.000001347 0.000002301 0.000000940 31 6 0.000001256 0.000002053 0.000000880 32 1 0.000004205 -0.000004153 -0.000000272 33 1 0.000004418 0.000000743 0.000001227 34 1 -0.000000804 -0.000000750 -0.000000410 35 1 0.000000055 0.000003159 0.000000941 36 1 -0.000000302 0.000002621 0.000000715 37 1 -0.000000409 0.000000369 0.000000014 38 1 -0.000001156 -0.000001872 -0.000000857 39 1 -0.000003193 -0.000004048 -0.000001923 40 1 -0.000002423 -0.000001788 -0.000001098 41 1 -0.000001111 -0.000001041 -0.000000561 42 1 0.000000555 0.000001461 0.000000569 43 1 0.000002026 0.000003239 0.000001422 44 1 0.000002569 0.000001512 0.000001035 45 1 0.000001884 -0.000000044 0.000000411 46 1 -0.000002994 0.000001314 -0.000000294 47 1 -0.000002956 0.000003388 0.000000320 48 1 -0.000002355 0.000002568 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005500 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 6.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.83166237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 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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 0.000026 0.000004 NO Predicted change in Energy=-7.919849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901343 8.099876 6.702099 2 9 0 -1.709379 11.024728 3.033167 3 9 0 2.316075 9.186790 -0.079985 4 8 0 1.179741 8.318084 4.482431 5 7 0 1.080698 11.283629 4.984209 6 7 0 2.361031 11.070262 5.349743 7 7 0 2.169824 13.016234 4.216806 8 7 0 -0.477957 7.325364 6.511300 9 7 0 3.571143 4.011272 12.033588 10 6 0 2.970045 12.136269 4.868204 11 6 0 0.988160 12.440477 4.307633 12 6 0 0.046252 10.312489 5.238149 13 6 0 0.063993 9.133625 4.235433 14 6 0 -1.255435 8.315248 4.392884 15 6 0 -1.255304 7.085031 3.484853 16 6 0 -1.424477 7.891936 5.821392 17 6 0 -2.169776 7.374182 8.069798 18 6 0 -0.875843 7.028305 7.794873 19 6 0 2.817519 4.523204 11.316902 20 6 0 0.070063 6.386973 8.713324 21 6 0 -0.202948 6.285412 10.081260 22 6 0 0.691552 5.673620 10.937468 23 6 0 1.888495 5.153208 10.435188 24 6 0 2.174722 5.253132 9.071222 25 6 0 1.270517 5.864632 8.222975 26 6 0 0.188456 9.632094 2.808214 27 6 0 1.219099 9.180648 1.990408 28 6 0 1.312100 9.638374 0.689200 29 6 0 0.412594 10.539320 0.150878 30 6 0 -0.617431 11.000286 0.958841 31 6 0 -0.707422 10.540669 2.257233 32 1 0 4.028775 12.286953 4.998424 33 1 0 0.053825 12.812391 3.921317 34 1 0 1.008407 7.866716 5.325728 35 1 0 -2.084543 8.968622 4.122030 36 1 0 -2.727041 7.230082 8.978996 37 1 0 -1.115684 6.699269 10.485778 38 1 0 0.474596 5.601465 11.993181 39 1 0 3.099601 4.850549 8.684526 40 1 0 1.485408 5.937035 7.167359 41 1 0 1.940677 8.479223 2.377262 42 1 0 0.521444 10.872235 -0.870345 43 1 0 -1.345852 11.710551 0.596866 44 1 0 -0.908409 10.830179 5.203839 45 1 0 0.195521 9.918144 6.240522 46 1 0 -0.401498 6.452376 3.719484 47 1 0 -2.168068 6.508975 3.625461 48 1 0 -1.191282 7.382872 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841136 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650783 4.215839 4.781374 0.000000 5 N 5.379971 3.414399 5.618625 3.009327 0.000000 6 N 6.192305 4.683677 5.747298 3.118038 1.348478 7 N 7.487589 4.518330 5.757468 4.808683 2.185640 8 N 2.551289 5.224855 7.397064 2.801743 4.519876 9 N 9.329231 12.572989 13.232529 9.015953 10.429921 10 C 7.357230 5.147804 5.797557 4.234684 2.076074 11 C 6.300993 3.302321 5.621479 4.130543 1.343360 12 C 3.965744 2.907141 5.890827 2.415276 1.441415 13 C 3.993282 2.857719 4.868010 1.403926 2.493366 14 C 2.843918 3.065318 5.789803 2.436823 3.823410 15 C 3.753669 3.991418 5.466278 2.906032 5.033210 16 C 1.732055 4.203541 7.105957 2.959117 4.298879 17 C 1.712432 6.237475 9.477730 4.997941 5.947286 18 C 2.538715 6.272163 8.767028 4.106243 5.462204 19 C 8.172783 11.462237 12.324346 7.987079 9.424590 20 C 3.975968 7.545817 9.497674 4.781321 6.237381 21 C 4.689600 8.625895 10.863441 6.114775 7.253265 22 C 6.060856 9.842601 11.677572 6.992783 8.189318 23 C 6.749916 10.109865 11.270380 6.778945 8.243045 24 C 6.283561 9.211713 9.961839 5.607221 7.366645 25 C 4.971298 7.901929 9.003836 4.474298 6.315946 26 C 5.201624 2.364701 3.614795 2.347822 2.873781 27 C 6.351861 3.614410 2.343058 2.637374 3.661219 28 C 7.501669 4.067615 1.342959 4.018618 4.605162 29 C 7.736379 3.611922 2.346460 4.927956 4.935732 30 C 6.827418 2.344307 3.601858 4.779091 4.378071 31 C 5.525178 1.356578 4.054270 3.667802 3.344512 32 H 8.274096 6.195309 6.191493 4.912756 3.114164 33 H 6.218807 2.663351 5.854330 4.667048 2.126340 34 H 4.151494 4.755547 5.716145 0.971719 3.434699 35 H 2.842294 2.356680 6.088510 3.347930 4.015142 36 H 2.443601 7.126560 10.551154 6.055229 6.847514 37 H 4.412087 8.637331 11.384203 6.627950 7.490509 38 H 6.755337 10.698756 12.728194 8.018018 9.043232 39 H 7.106299 9.653219 9.809870 5.776441 7.691088 40 H 4.913038 7.292656 7.985919 3.601620 5.789301 41 H 6.503328 4.498079 2.584499 2.244265 3.924338 42 H 8.760328 4.498581 2.585748 5.967349 5.895576 43 H 7.261569 2.556965 4.498578 5.743262 5.031817 44 H 3.697448 2.321900 6.404437 3.345359 2.051927 45 H 3.620735 3.891053 6.706745 2.572890 2.055823 46 H 4.226047 4.804996 5.412780 2.561888 5.209361 47 H 3.540390 4.577470 6.403792 3.900653 5.932790 48 H 4.648146 3.726068 4.680297 3.266275 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840798 6.682922 0.000000 9 N 9.796300 12.006462 7.607501 0.000000 10 C 1.318768 1.356101 6.142743 10.849868 0.000000 11 C 2.201876 1.317602 5.759343 11.722358 2.081982 12 C 2.438211 3.586493 3.289168 9.915048 3.465775 13 C 3.204471 4.416958 2.956872 9.967439 4.226275 14 C 4.645912 5.819164 2.464149 10.010016 5.716713 15 C 5.695415 6.888136 3.133914 10.287053 6.729208 16 C 4.965308 6.461588 1.301107 8.866068 6.183426 17 C 6.448869 8.093850 2.300771 7.744607 7.703598 18 C 5.726555 7.611435 1.376269 6.844331 7.031895 19 C 8.870137 11.088842 6.465761 1.159165 9.978363 20 C 6.204466 8.280988 2.455567 5.378259 7.499949 21 C 7.201113 9.237198 3.728504 4.819446 8.454370 22 C 7.945664 10.063129 4.866926 3.500989 9.153870 23 C 7.816430 10.028689 5.071021 2.586542 8.995789 24 C 6.908192 9.155934 4.228953 3.502545 8.104041 25 C 6.045103 8.246427 2.849689 4.821680 7.312751 26 C 3.639750 4.166816 4.413384 11.320059 4.272199 27 C 4.019923 4.535685 5.173059 11.537765 4.481430 28 C 4.987106 4.958794 6.515457 12.863231 5.143184 29 C 5.577321 5.074912 7.181752 13.920871 5.598568 30 C 5.306237 4.737844 6.659902 13.749199 5.426191 31 C 4.388563 4.271638 5.337409 12.510646 4.784022 32 H 2.094071 2.144406 6.871448 10.871516 1.077299 33 H 3.224688 2.146233 6.090835 12.475583 3.139757 34 H 3.477481 5.394083 1.976846 8.150304 4.720851 35 H 5.068264 5.872970 3.315122 10.915808 6.011624 36 H 7.335321 8.951944 3.340207 7.704440 8.568902 37 H 7.587621 9.486761 4.073717 5.620266 8.821071 38 H 8.809180 10.877711 5.824963 3.481229 9.984800 39 H 7.095850 9.354326 4.862771 3.484675 8.225741 40 H 5.515475 7.699951 2.492523 5.633741 6.776487 41 H 3.965580 4.901113 4.926606 10.764090 4.542948 42 H 6.489437 5.761337 8.250321 14.929333 6.365876 43 H 6.061418 5.212365 7.413747 14.637430 6.087079 44 H 3.281489 3.902382 3.765432 10.639989 4.106206 45 H 2.609654 4.194217 2.692472 8.935636 3.808059 46 H 5.622649 7.067055 2.926122 9.532323 6.707719 47 H 6.655165 7.842921 3.442533 10.482064 7.720819 48 H 5.889254 6.796279 4.133877 11.228909 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696647 2.529394 1.560584 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366704 2.891763 2.504517 1.499468 2.477727 17 C 7.056471 4.643561 4.773649 3.904013 4.684185 18 C 6.702758 4.262976 4.240906 3.657027 4.327065 19 C 10.731245 8.840078 8.887356 8.883162 9.191944 20 C 7.543071 5.242812 5.253156 4.913389 5.438823 21 C 8.522812 6.303584 6.508246 6.130708 6.727513 22 C 9.478029 7.376839 7.568536 7.321239 7.830951 23 C 9.563568 7.551242 7.590092 7.509477 7.869090 24 C 8.703886 6.694768 6.549677 6.559678 6.806501 25 C 7.658418 5.494674 5.295518 5.201495 5.506264 26 C 3.282499 2.527399 1.516877 2.515966 3.004965 27 C 4.006163 3.633793 2.525196 3.555858 3.570384 28 C 4.588004 4.769669 3.793193 4.696826 4.574582 29 C 4.606983 5.105486 4.333715 5.071827 5.082261 30 C 3.983275 4.384748 3.832076 4.405578 4.702854 31 C 3.269313 3.083172 2.547180 3.132702 3.707918 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077285 2.825529 3.692166 4.707529 5.891263 34 H 4.685746 2.629680 1.919823 2.489248 3.020635 35 H 4.640014 2.755356 2.157845 1.089807 2.154425 36 H 7.922914 5.584472 5.823637 4.937169 5.689698 37 H 8.692360 6.476347 6.810621 6.305100 7.012936 38 H 10.300655 8.246677 8.533898 8.253614 8.808245 39 H 9.012346 7.143755 6.881431 7.027707 7.141058 40 H 7.121801 4.993758 4.564516 4.567913 4.731834 41 H 4.508343 3.890293 2.720842 3.782162 3.658526 42 H 5.430347 6.152465 5.413039 6.115314 6.038832 43 H 4.444119 5.043217 4.676257 5.093722 5.453815 44 H 2.644470 1.086535 2.182126 2.665136 4.135382 45 H 3.275133 1.087446 2.157116 2.843996 4.210123 46 H 6.175308 4.172205 2.769835 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713759 3.016589 2.496445 3.708829 1.398606 22 C 5.964288 4.393477 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791718 24 C 5.520771 4.937242 3.753165 2.447255 2.417287 25 C 4.140116 3.760029 2.478763 3.710125 1.397989 26 C 3.835225 6.192228 5.725314 10.266962 6.739076 27 C 4.829670 7.190742 6.535532 10.546574 7.370380 28 C 6.072751 8.468958 7.879731 11.890303 8.746475 29 C 6.522132 8.910444 8.509874 12.909586 9.522331 30 C 5.827311 8.131673 7.910420 12.690188 9.049160 31 C 4.498131 6.778719 6.559766 11.432965 7.716137 32 H 7.052050 8.484732 7.715490 10.082961 8.017583 33 H 5.477823 7.192246 7.023131 11.447415 8.015584 34 H 2.482991 4.227689 3.217143 7.095500 3.813913 35 H 2.117256 4.258448 4.326149 9.775384 5.690977 36 H 3.479251 1.076081 2.206762 6.598116 2.933463 37 H 4.824345 2.720952 2.721536 4.571227 2.155254 38 H 6.851548 5.052540 4.635228 2.666326 3.396783 39 H 6.157504 5.874772 4.619335 2.667607 3.396988 40 H 3.755090 4.029908 2.675846 4.581718 2.143747 41 H 4.850897 7.107876 6.276022 9.815095 6.929818 42 H 7.579455 9.970215 9.581974 13.932378 10.590941 43 H 6.471760 8.679151 8.599747 13.561371 9.809290 44 H 3.046469 4.663548 4.600953 9.540965 5.745953 45 H 2.627848 3.925892 3.451812 7.858110 4.312732 46 H 2.745330 4.785579 4.143126 8.473755 5.016481 47 H 2.699560 4.527772 4.395856 9.378573 5.559718 48 H 3.427598 5.714365 5.376022 10.151376 6.476065 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015652 9.055793 9.006736 7.895938 6.684629 27 C 8.710137 9.624314 9.379908 8.153314 7.059993 28 C 10.087047 11.005969 10.743986 9.499093 8.426187 29 C 10.820679 11.836527 11.702800 10.517672 9.367363 30 C 10.277176 11.386825 11.413550 10.326500 9.094335 31 C 8.920600 10.049466 10.131262 9.093693 7.833750 32 H 8.930912 9.494497 9.221145 8.336656 7.697527 33 H 8.978434 10.029712 10.220549 9.389469 8.261717 34 H 5.155869 6.033382 5.851860 4.713793 3.531442 35 H 6.800914 8.063122 8.378448 7.512703 6.140760 36 H 2.911774 4.236150 5.266600 5.286219 4.291444 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292135 9.094440 8.717526 7.434483 6.438754 42 H 11.895434 12.902674 12.743280 11.538735 10.407962 43 H 10.985995 12.145929 12.257746 11.220847 9.958800 44 H 6.703866 7.875562 8.210828 7.454247 6.206413 45 H 5.301584 6.350066 6.570085 5.804519 4.638610 46 H 6.367063 7.341696 7.213362 6.059389 4.839680 47 H 6.751964 7.895612 8.041530 7.077661 5.777212 48 H 7.782836 8.869966 8.853363 7.735698 6.466078 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156701 5.741490 6.295212 6.289751 33 H 3.372153 4.275024 4.701513 4.417215 3.537029 34 H 3.182256 3.590984 4.972765 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235216 8.259364 9.530753 9.937003 9.109763 37 H 8.321493 9.153129 10.512156 11.130669 10.464680 38 H 10.034514 10.649897 12.032375 12.830682 12.332738 39 H 8.115971 8.191292 9.489134 10.602135 10.550914 40 H 5.859838 6.114963 7.463009 8.459490 8.282761 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170399 5.230876 4.258357 45 H 3.444214 4.433404 5.669409 6.125091 5.452345 46 H 3.359921 3.613794 4.719071 5.486420 5.324590 47 H 3.996870 4.613473 5.525064 5.914069 5.448596 48 H 2.664278 3.040382 3.797229 4.216031 3.950739 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917087 4.151683 0.000000 34 H 4.416984 5.363604 5.229082 0.000000 35 H 2.800939 7.010852 4.403120 3.497059 0.000000 36 H 7.760216 9.330485 8.029664 5.263577 5.198601 37 H 9.090214 9.370098 9.046003 5.700949 6.825390 38 H 10.980965 10.307985 10.831874 7.061958 8.935433 39 H 9.390473 8.351695 9.765032 4.975126 8.040538 40 H 7.078933 7.175964 7.736714 2.709761 5.586511 41 H 3.358034 5.072421 4.971988 3.152418 4.414309 42 H 3.376654 6.981781 5.190656 6.903738 5.944638 43 H 2.129093 6.970837 3.771621 6.532973 4.526656 44 H 2.967608 5.151716 2.549494 3.531452 2.453364 45 H 4.131517 4.674173 3.711530 2.388721 3.253966 46 H 4.352690 7.436753 6.379487 2.562852 3.053879 47 H 4.501121 8.583177 6.690097 3.850241 2.510662 48 H 3.199867 7.605614 5.764092 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689156 2.450801 0.000000 39 H 6.300686 4.942763 4.289724 0.000000 40 H 4.764318 4.284692 4.941954 2.467360 0.000000 41 H 8.181127 8.846333 10.143805 7.368307 5.441968 42 H 10.992155 12.208824 13.901565 11.584609 9.481040 43 H 9.604290 11.088576 13.057984 11.499214 9.193525 44 H 5.524485 6.708671 8.680283 7.995956 5.790392 45 H 4.823515 5.486586 7.197548 6.331458 4.286265 46 H 5.803055 6.808359 8.363352 6.282928 3.964068 47 H 5.430726 6.943175 8.821904 7.489516 5.120551 48 H 6.718816 8.075282 9.859762 7.988770 5.621794 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240350 4.710691 0.000000 45 H 4.476699 7.181987 6.118774 1.767818 0.000000 46 H 3.375715 6.438440 6.187968 4.650315 4.327079 47 H 4.724580 6.817902 6.074933 4.769782 4.903828 48 H 3.318895 5.105526 4.706298 4.427600 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390750 0.0703793 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2462552859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2064147052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3524 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2412 2176. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000202 0.000003349 0.000000958 2 9 0.000002202 0.000002951 0.000001267 3 9 -0.000001005 -0.000000883 -0.000000601 4 8 -0.000000623 -0.000000732 -0.000000393 5 7 0.000003071 -0.000000563 0.000000125 6 7 0.000002828 -0.000002323 0.000000239 7 7 0.000004786 -0.000001911 0.000000451 8 7 -0.000001021 0.000000602 0.000000181 9 7 -0.000002946 -0.000005511 -0.000002251 10 6 0.000004056 -0.000002854 -0.000000056 11 6 0.000004106 -0.000000338 0.000001167 12 6 0.000002016 0.000000354 0.000000561 13 6 0.000000267 0.000000664 0.000000093 14 6 -0.000000665 0.000002073 0.000000405 15 6 -0.000002306 0.000002386 0.000000159 16 6 -0.000000486 0.000002033 0.000000383 17 6 -0.000000292 0.000002201 0.000000541 18 6 -0.000000844 0.000000700 0.000000050 19 6 -0.000002465 -0.000004553 -0.000001763 20 6 -0.000001356 -0.000000561 -0.000000424 21 6 -0.000001061 -0.000000541 -0.000000764 22 6 -0.000001657 -0.000001790 -0.000000811 23 6 -0.000002201 -0.000003118 -0.000001449 24 6 -0.000002446 -0.000003065 -0.000001685 25 6 -0.000002460 -0.000001623 -0.000000982 26 6 0.000000283 0.000000957 0.000000255 27 6 -0.000000521 -0.000000068 -0.000000017 28 6 -0.000000305 0.000000064 0.000000108 29 6 0.000000379 0.000001417 0.000000448 30 6 0.000001269 0.000002282 0.000001117 31 6 0.000001267 0.000002029 0.000001017 32 1 0.000004195 -0.000004172 -0.000000270 33 1 0.000004476 0.000000655 0.000001234 34 1 -0.000000803 -0.000000773 -0.000000336 35 1 0.000000087 0.000003165 0.000000970 36 1 -0.000000296 0.000002648 0.000000656 37 1 -0.000000357 0.000000289 0.000000012 38 1 -0.000001142 -0.000001935 -0.000000760 39 1 -0.000003107 -0.000004070 -0.000001903 40 1 -0.000002386 -0.000001787 -0.000001042 41 1 -0.000001069 -0.000001074 -0.000000598 42 1 0.000000563 0.000001471 0.000000514 43 1 0.000002063 0.000003224 0.000001400 44 1 0.000002615 0.000001512 0.000001029 45 1 0.000001873 -0.000000034 0.000000468 46 1 -0.000003005 0.000001302 -0.000000296 47 1 -0.000002994 0.000003359 0.000000323 48 1 -0.000002382 0.000002592 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005511 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000072 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= 5.37D-11 DEPred=-7.92D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.96064364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168205D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 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-0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.492681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901373 8.099803 6.702073 2 9 0 -1.709358 11.024758 3.033197 3 9 0 2.316028 9.186775 -0.080015 4 8 0 1.179729 8.318050 4.482405 5 7 0 1.080741 11.283599 4.984204 6 7 0 2.361079 11.070201 5.349704 7 7 0 2.169880 13.016197 4.216806 8 7 0 -0.477956 7.325380 6.511306 9 7 0 3.571162 4.011365 12.033633 10 6 0 2.970101 12.136204 4.868166 11 6 0 0.988207 12.440463 4.307656 12 6 0 0.046284 10.312472 5.238152 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255446 8.315258 4.392886 15 6 0 -1.255349 7.085052 3.484840 16 6 0 -1.424483 7.891931 5.821390 17 6 0 -2.169803 7.374115 8.069774 18 6 0 -0.875854 7.028286 7.794868 19 6 0 2.817534 4.523276 11.316937 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203006 6.285326 10.081246 22 6 0 0.691500 5.673557 10.937464 23 6 0 1.888504 5.153256 10.435213 24 6 0 2.174783 5.253269 9.071264 25 6 0 1.270571 5.864744 8.223007 26 6 0 0.188450 9.632093 2.808211 27 6 0 1.219075 9.180636 1.990390 28 6 0 1.312069 9.638371 0.689185 29 6 0 0.412572 10.539336 0.150880 30 6 0 -0.617434 11.000313 0.958859 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028838 12.286866 4.998361 33 1 0 0.053868 12.812400 3.921370 34 1 0 1.008404 7.866696 5.325712 35 1 0 -2.084546 8.968650 4.122049 36 1 0 -2.727079 7.229989 8.978962 37 1 0 -1.115792 6.699093 10.485745 38 1 0 0.474501 5.601333 11.993164 39 1 0 3.099708 4.850771 8.684588 40 1 0 1.485505 5.937214 7.167405 41 1 0 1.940645 8.479193 2.377229 42 1 0 0.521416 10.872257 -0.870342 43 1 0 -1.345847 11.710594 0.596897 44 1 0 -0.908370 10.830178 5.203856 45 1 0 0.195558 9.918119 6.240521 46 1 0 -0.401548 6.452381 3.719447 47 1 0 -2.168119 6.509007 3.625457 48 1 0 -1.191343 7.382906 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650801 4.215838 4.781374 0.000000 5 N 5.380043 3.414393 5.618622 3.009332 0.000000 6 N 6.192380 4.683666 5.747274 3.118033 1.348478 7 N 7.487662 4.518323 5.757473 4.808693 2.185639 8 N 2.551289 5.224844 7.397070 2.801741 4.519853 9 N 9.329232 12.572964 13.232562 9.015960 10.429863 10 C 7.357306 5.147792 5.797537 4.234684 2.076073 11 C 6.301062 3.302320 5.621499 4.130557 1.343359 12 C 3.965810 2.907139 5.890826 2.415278 1.441416 13 C 3.993308 2.857719 4.868010 1.403926 2.493367 14 C 2.843913 3.065319 5.789802 2.436821 3.823411 15 C 3.753626 3.991415 5.466275 2.906032 5.033211 16 C 1.732056 4.203544 7.105957 2.959118 4.298888 17 C 1.712432 6.237492 9.477736 4.997959 5.947339 18 C 2.538716 6.272163 8.767038 4.106253 5.462214 19 C 8.172785 11.462215 12.324376 7.987086 9.424538 20 C 3.975968 7.545808 9.497690 4.781330 6.237367 21 C 4.689597 8.625909 10.863478 6.114813 7.253314 22 C 6.060853 9.842607 11.677612 6.992817 8.189345 23 C 6.749918 10.109846 11.270406 6.778953 8.243001 24 C 6.283565 9.211672 9.961844 5.607196 7.366537 25 C 4.971302 7.901889 9.003835 4.474267 6.315842 26 C 5.201642 2.364701 3.614795 2.347822 2.873779 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605158 29 C 7.736387 3.611921 2.346461 4.927956 4.935727 30 C 6.827433 2.344306 3.601858 4.779091 4.378065 31 C 5.525199 1.356578 4.054270 3.667801 3.344506 32 H 8.274173 6.195294 6.191460 4.912752 3.114164 33 H 6.218868 2.663358 5.854366 4.667065 2.126339 34 H 4.151513 4.755545 5.716150 0.971719 3.434688 35 H 2.842292 2.356682 6.088512 3.347929 4.015140 36 H 2.443599 7.126580 10.551161 6.055249 6.847579 37 H 4.412082 8.637371 11.384254 6.628011 7.490622 38 H 6.755333 10.698775 12.728246 8.018066 9.043295 39 H 7.106303 9.653158 9.809860 5.776391 7.690926 40 H 4.913047 7.292594 7.985894 3.601542 5.789130 41 H 6.503334 4.498079 2.584498 2.244266 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895571 43 H 7.261587 2.556965 4.498578 5.743262 5.031810 44 H 3.697521 2.321897 6.404437 3.345359 2.051926 45 H 3.620813 3.891051 6.706745 2.572894 2.055824 46 H 4.226012 4.804991 5.412767 2.561886 5.209362 47 H 3.540320 4.577471 6.403791 3.900652 5.932792 48 H 4.648105 3.726059 4.680300 3.266282 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840777 6.682901 0.000000 9 N 9.796244 12.006390 7.607506 0.000000 10 C 1.318768 1.356102 6.142722 10.849803 0.000000 11 C 2.201876 1.317602 5.759321 11.722290 2.081982 12 C 2.438211 3.586494 3.289144 9.915003 3.465775 13 C 3.204463 4.416962 2.956865 9.967432 4.226271 14 C 4.645908 5.819165 2.464154 10.010028 5.716709 15 C 5.695409 6.888139 3.133943 10.287110 6.729202 16 C 4.965317 6.461597 1.301107 8.866072 6.183435 17 C 6.448932 8.093905 2.300771 7.744608 7.703662 18 C 5.726573 7.611445 1.376269 6.844333 7.031911 19 C 8.870087 11.088779 6.465765 1.159165 9.978306 20 C 6.204461 8.280973 2.455568 5.378261 7.499942 21 C 7.201184 9.237254 3.728509 4.819447 8.454442 22 C 7.945711 10.063161 4.866931 3.500989 9.153917 23 C 7.816391 10.028639 5.071025 2.586543 8.995745 24 C 6.908069 9.155810 4.228954 3.502546 8.103911 25 C 6.044986 8.246313 2.849688 4.821681 7.312631 26 C 3.639734 4.166818 4.413381 11.320060 4.272186 27 C 4.019902 4.535691 5.173062 11.537782 4.481414 28 C 4.987083 4.958797 6.515460 12.863250 5.143163 29 C 5.577299 5.074912 7.181753 13.920881 5.598547 30 C 5.306217 4.737840 6.659899 13.749195 5.426172 31 C 4.388546 4.271634 5.337403 12.510636 4.784006 32 H 2.094071 2.144406 6.871429 10.871451 1.077299 33 H 3.224688 2.146234 6.090812 12.475511 3.139757 34 H 3.477463 5.394076 1.976846 8.150309 4.720837 35 H 5.068258 5.872969 3.315120 10.915808 6.011618 36 H 7.335400 8.952013 3.340207 7.704441 8.568982 37 H 7.587763 9.486888 4.073725 5.620265 8.821219 38 H 8.809271 10.877787 5.824970 3.481228 9.984896 39 H 7.095656 9.354135 4.862769 3.484677 8.225534 40 H 5.515272 7.699767 2.492519 5.633741 6.776283 41 H 3.965563 4.901122 4.926612 10.764117 4.542937 42 H 6.489415 5.761336 8.250322 14.929346 6.365854 43 H 6.061400 5.212358 7.413742 14.637419 6.087059 44 H 3.281490 3.902380 3.765407 10.639937 4.106206 45 H 2.609660 4.194216 2.692442 8.935581 3.808063 46 H 5.622642 7.067056 2.926165 9.532402 6.707713 47 H 6.655160 7.842924 3.442564 10.482128 7.720815 48 H 5.889246 6.796281 4.133904 11.228973 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547733 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056517 4.643605 4.773668 3.904012 4.684166 18 C 6.702762 4.262981 4.240913 3.657030 4.327075 19 C 10.731183 8.840036 8.887350 8.883174 9.191998 20 C 7.543052 5.242797 5.253156 4.913394 5.438851 21 C 8.522853 6.303618 6.508274 6.130717 6.727523 22 C 9.478048 7.376855 7.568557 7.321249 7.830974 23 C 9.563517 7.551206 7.590088 7.509487 7.869138 24 C 8.703774 6.694684 6.549644 6.559685 6.806568 25 C 7.658314 5.494589 5.295482 5.201500 5.506328 26 C 3.282513 2.527398 1.516877 2.515965 3.004962 27 C 4.006182 3.633792 2.525196 3.555857 3.570382 28 C 4.588022 4.769668 3.793192 4.696825 4.574577 29 C 4.606997 5.105485 4.333715 5.071826 5.082256 30 C 3.983284 4.384746 3.832076 4.405578 4.702849 31 C 3.269321 3.083170 2.547179 3.132702 3.707915 32 H 3.121875 4.451569 5.122992 6.638066 7.567843 33 H 1.077285 2.825529 3.692180 4.707538 5.891275 34 H 4.685743 2.629669 1.919821 2.489254 3.020654 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922972 5.584523 5.823659 4.937166 5.689673 37 H 8.692464 6.476431 6.810673 6.305112 7.012926 38 H 10.300709 8.246719 8.533933 8.253625 8.808256 39 H 9.012180 7.143633 6.881377 7.027713 7.141142 40 H 7.121637 4.993621 4.564446 4.567917 4.731923 41 H 4.508363 3.890295 2.720843 3.782161 3.658525 42 H 5.430362 6.152464 5.413039 6.115313 6.038827 43 H 4.444124 5.043215 4.676256 5.093722 5.453810 44 H 2.644465 1.086535 2.182126 2.665137 4.135382 45 H 3.275129 1.087446 2.157118 2.843999 4.210129 46 H 6.175316 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687293 3.498993 2.164362 1.088462 48 H 5.815333 4.236118 2.804465 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530925 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257796 1.427379 2.791720 24 C 5.520773 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725321 10.266962 6.739080 27 C 4.829671 7.190752 6.535541 10.546589 7.370390 28 C 6.072751 8.468966 7.879739 11.890321 8.746486 29 C 6.522133 8.910453 8.509880 12.909595 9.522337 30 C 5.827313 8.131683 7.910423 12.690185 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716135 32 H 7.052059 8.484801 7.715511 10.082905 8.017581 33 H 5.477829 7.192281 7.023129 11.447350 8.015558 34 H 2.482997 4.227708 3.217155 7.095505 3.813922 35 H 2.117254 4.258443 4.326146 9.775385 5.690974 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755091 4.029918 2.675848 4.581718 2.143747 41 H 4.850898 7.107887 6.276034 9.815120 6.929834 42 H 7.579456 9.970223 9.581980 13.932390 10.590948 43 H 6.471762 8.679161 8.599749 13.561362 9.809288 44 H 3.046476 4.663589 4.600954 9.540918 5.745933 45 H 2.627859 3.925947 3.451819 7.858059 4.312713 46 H 2.745335 4.785568 4.143149 8.473829 5.016525 47 H 2.699555 4.527734 4.395860 9.378632 5.559744 48 H 3.427597 5.714346 5.376033 10.151435 6.476094 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015680 9.055817 9.006737 7.895914 6.684603 27 C 8.710171 9.624347 9.379922 8.153304 7.059978 28 C 10.087079 11.006002 10.744002 9.499087 8.426177 29 C 10.820707 11.836553 11.702808 10.517659 9.367348 30 C 10.277198 11.386843 11.413548 10.326477 9.094310 31 C 8.920621 10.049481 10.131255 9.093663 7.833720 32 H 8.930996 9.494557 9.221104 8.336519 7.697403 33 H 8.978460 10.029717 10.220494 9.389364 8.261619 34 H 5.155904 6.033411 5.851866 4.713768 3.531411 35 H 6.800915 8.063122 8.378448 7.512700 6.140757 36 H 2.911763 4.236142 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379047 3.862518 3.392764 38 H 2.140629 1.080188 2.151137 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292175 9.094480 8.717550 7.434482 6.438747 42 H 11.895461 12.902701 12.743291 11.538726 10.407949 43 H 10.986013 12.145942 12.257738 11.220819 9.958772 44 H 6.703890 7.875568 8.210787 7.454166 6.206334 45 H 5.301623 6.350082 6.570040 5.804418 4.638507 46 H 6.367088 7.341736 7.213430 6.059480 4.839767 47 H 6.751956 7.895622 8.041581 7.077747 5.777294 48 H 7.782850 8.869993 8.853415 7.735767 6.466141 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156855 5.156677 5.741459 6.295181 6.289725 33 H 3.372179 4.275055 4.701548 4.417248 3.537057 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235232 8.259376 9.530762 9.937012 9.109774 37 H 8.321543 9.153181 10.512206 11.130715 10.464723 38 H 10.034551 10.649942 12.032420 12.830721 12.332769 39 H 8.115927 8.191263 9.489112 10.602106 10.550872 40 H 5.859783 6.114920 7.462974 8.459452 8.282715 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258355 45 H 3.444215 4.433405 5.669408 6.125090 5.452344 46 H 3.359913 3.613783 4.719058 5.486407 5.324579 47 H 3.996870 4.613472 5.525063 5.914068 5.448596 48 H 2.664278 3.040385 3.797229 4.216027 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744123 0.000000 33 H 2.917110 4.151684 0.000000 34 H 4.416984 5.363588 5.229082 0.000000 35 H 2.800941 7.010845 4.403124 3.497062 0.000000 36 H 7.760231 9.330573 8.029708 5.263598 5.198595 37 H 9.090258 9.370262 9.046085 5.701005 6.825394 38 H 10.980993 10.308100 10.831909 7.062000 8.935434 39 H 9.390424 8.351470 9.764882 4.975079 8.040533 40 H 7.078879 7.175749 7.736569 2.709679 5.586507 41 H 3.358035 5.072401 4.972019 3.152424 4.414310 42 H 3.376654 6.981747 5.190690 6.903741 5.944639 43 H 2.129093 6.970811 3.771644 6.532973 4.526658 44 H 2.967606 5.151717 2.549485 3.531443 2.453362 45 H 4.131515 4.674179 3.711522 2.388709 3.253966 46 H 4.352682 7.436743 6.379499 2.562876 3.053879 47 H 4.501122 8.583169 6.690108 3.850257 2.510663 48 H 3.199861 7.605603 5.764106 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764334 4.284692 4.941952 2.467358 0.000000 41 H 8.181139 8.846389 10.143858 7.368287 5.441929 42 H 10.992162 12.208869 13.901605 11.584584 9.481007 43 H 9.604302 11.088615 13.058010 11.499168 9.193478 44 H 5.524534 6.708744 8.680313 7.995842 5.790272 45 H 4.823579 5.486684 7.197593 6.331317 4.286104 46 H 5.803039 6.808362 8.363380 6.283039 3.964187 47 H 5.430678 6.943132 8.821895 7.489630 5.120675 48 H 6.718790 8.075276 9.859779 7.988858 5.621878 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240348 4.710689 0.000000 45 H 4.476702 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438426 6.187958 4.650316 4.327088 47 H 4.724579 6.817900 6.074933 4.769783 4.903833 48 H 3.318902 5.105521 4.706289 4.427596 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457422954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059017323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000008 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2757 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2687 2546. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000003643 0.000001103 2 9 0.000002008 0.000003031 0.000001443 3 9 -0.000001292 -0.000000769 -0.000000391 4 8 -0.000000368 -0.000000785 -0.000000240 5 7 0.000002558 -0.000000846 0.000001042 6 7 0.000003092 -0.000002518 -0.000000392 7 7 0.000004560 -0.000001773 0.000000818 8 7 -0.000001020 0.000000660 -0.000000009 9 7 -0.000002990 -0.000005513 -0.000002345 10 6 0.000003970 -0.000002613 0.000000143 11 6 0.000004403 -0.000000862 0.000000082 12 6 0.000002044 0.000000604 0.000000635 13 6 0.000000177 0.000000681 0.000000496 14 6 -0.000000370 0.000002332 0.000000443 15 6 -0.000002443 0.000002297 0.000000124 16 6 -0.000000806 0.000001760 0.000000575 17 6 -0.000000382 0.000002114 0.000000560 18 6 -0.000000905 0.000000893 -0.000000090 19 6 -0.000002644 -0.000004396 -0.000001868 20 6 -0.000001476 -0.000000513 -0.000000536 21 6 -0.000000955 -0.000000623 -0.000000254 22 6 -0.000001635 -0.000001751 -0.000000862 23 6 -0.000002132 -0.000003160 -0.000001362 24 6 -0.000002716 -0.000002993 -0.000001777 25 6 -0.000001904 -0.000001979 -0.000001050 26 6 0.000000472 0.000000824 0.000000373 27 6 -0.000000377 -0.000000209 -0.000000048 28 6 -0.000000277 0.000000211 -0.000000437 29 6 0.000000642 0.000001236 0.000000586 30 6 0.000001321 0.000002303 0.000001048 31 6 0.000001183 0.000002099 0.000000632 32 1 0.000004234 -0.000004184 -0.000000228 33 1 0.000004541 0.000000893 0.000001290 34 1 -0.000000841 -0.000000694 -0.000000524 35 1 -0.000000011 0.000003126 0.000000916 36 1 -0.000000310 0.000002540 0.000000743 37 1 -0.000000380 0.000000375 0.000000042 38 1 -0.000001154 -0.000001881 -0.000000799 39 1 -0.000003103 -0.000004086 -0.000001928 40 1 -0.000002402 -0.000001814 -0.000001038 41 1 -0.000001145 -0.000001003 -0.000000494 42 1 0.000000584 0.000001437 0.000000576 43 1 0.000002005 0.000003240 0.000001431 44 1 0.000002600 0.000001469 0.000001075 45 1 0.000001897 -0.000000110 0.000000328 46 1 -0.000002963 0.000001344 -0.000000297 47 1 -0.000002901 0.000003454 0.000000340 48 1 -0.000002292 0.000002509 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005513 RMS 0.000001881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000081 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= 2.96D-11 DEPred=-4.49D-11 R=-6.58D-01 Trust test=-6.58D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.08384097D-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: 0.44661 0.55339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 -0.00000 0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 -0.00000 0.00000 2.64182 R35 2.60995 -0.00000 -0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85708 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 0.00000 -0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 -0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 -0.00000 0.00000 2.14915 A41 2.14848 -0.00000 -0.00000 0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 -0.00000 0.00000 2.09216 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 0.00000 -0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 -0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 -0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 -0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00001 0.00000 0.00001 -3.11885 D5 1.22530 -0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 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-0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000038 0.000004 NO Predicted change in Energy=-4.305699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099844 6.702089 2 9 0 -1.709371 11.024742 3.033179 3 9 0 2.316050 9.186779 -0.079999 4 8 0 1.179736 8.318073 4.482421 5 7 0 1.080718 11.283618 4.984207 6 7 0 2.361051 11.070238 5.349735 7 7 0 2.169856 13.016214 4.216802 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571151 4.011308 12.033607 10 6 0 2.970072 12.136241 4.868194 11 6 0 0.988187 12.440469 4.307635 12 6 0 0.046265 10.312486 5.238149 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255439 8.315255 4.392886 15 6 0 -1.255323 7.085042 3.484849 16 6 0 -1.424479 7.891937 5.821393 17 6 0 -2.169787 7.374152 8.069788 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523233 11.316916 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202977 6.285366 10.081253 22 6 0 0.691526 5.673583 10.937465 23 6 0 1.888499 5.153227 10.435199 24 6 0 2.174753 5.253199 9.071242 25 6 0 1.270545 5.864689 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990400 28 6 0 1.312083 9.638369 0.689192 29 6 0 0.412580 10.539322 0.150876 30 6 0 -0.617436 11.000295 0.958847 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028805 12.286914 4.998408 33 1 0 0.053853 12.812392 3.921325 34 1 0 1.008406 7.866712 5.325722 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727058 7.230039 8.978981 37 1 0 -1.115738 6.699177 10.485762 38 1 0 0.474547 5.601391 11.993171 39 1 0 3.099655 4.850659 8.684555 40 1 0 1.485458 5.937128 7.167382 41 1 0 1.940661 8.479210 2.377248 42 1 0 0.521427 10.872238 -0.870347 43 1 0 -1.345853 11.710566 0.596876 44 1 0 -0.908392 10.830184 5.203844 45 1 0 0.195535 9.918139 6.240521 46 1 0 -0.401519 6.452382 3.719470 47 1 0 -2.168089 6.508990 3.625463 48 1 0 -1.191310 7.382888 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380005 3.414400 5.618627 3.009327 0.000000 6 N 6.192337 4.683678 5.747300 3.118036 1.348478 7 N 7.487625 4.518332 5.757469 4.808682 2.185639 8 N 2.551289 5.224851 7.397066 2.801742 4.519866 9 N 9.329232 12.572982 13.232544 9.015958 10.429899 10 C 7.357264 5.147805 5.797558 4.234681 2.076074 11 C 6.301030 3.302323 5.621482 4.130543 1.343359 12 C 3.965775 2.907140 5.890827 2.415277 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753649 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298884 17 C 1.712432 6.237486 9.477731 4.997949 5.947312 18 C 2.538716 6.272165 8.767032 4.106248 5.462210 19 C 8.172784 11.462231 12.324359 7.987083 9.424570 20 C 3.975968 7.545816 9.497680 4.781325 6.237377 21 C 4.689598 8.625906 10.863459 6.114794 7.253294 22 C 6.060854 9.842609 11.677591 6.992801 8.189337 23 C 6.749917 10.109859 11.270392 6.778950 8.243028 24 C 6.283562 9.211695 9.961839 5.607209 7.366595 25 C 4.971300 7.901911 9.003833 4.474282 6.315896 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611921 2.346460 4.927956 4.935734 30 C 6.827425 2.344306 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274129 6.195310 6.191494 4.912752 3.114164 33 H 6.218843 2.663354 5.854332 4.667048 2.126339 34 H 4.151503 4.755546 5.716147 0.971719 3.434692 35 H 2.842293 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055238 6.847546 37 H 4.412084 8.637356 11.384228 6.627981 7.490570 38 H 6.755334 10.698771 12.728220 8.018043 9.043270 39 H 7.106301 9.653190 9.809861 5.776416 7.691010 40 H 4.913042 7.292626 7.985903 3.601581 5.789217 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697486 2.321897 6.404437 3.345359 2.051927 45 H 3.620770 3.891051 6.706747 2.572892 2.055823 46 H 4.226031 4.804993 5.412770 2.561887 5.209360 47 H 3.540357 4.577471 6.403789 3.900653 5.932791 48 H 4.648127 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289159 9.915034 3.465775 13 C 3.204470 4.416958 2.956870 9.967438 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133926 10.287077 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183428 17 C 6.448894 8.093879 2.300771 7.744608 7.703626 18 C 5.726560 7.611441 1.376269 6.844332 7.031900 19 C 8.870113 11.088816 6.465763 1.159165 9.978336 20 C 6.204460 8.280982 2.455568 5.378260 7.499944 21 C 7.201146 9.237231 3.728506 4.819447 8.454404 22 C 7.945686 10.063150 4.866928 3.500989 9.153893 23 C 7.816410 10.028668 5.071023 2.586543 8.995767 24 C 6.908130 9.155873 4.228953 3.502546 8.103975 25 C 6.045043 8.246370 2.849688 4.821681 7.312688 26 C 3.639750 4.166816 4.413383 11.320062 4.272199 27 C 4.019924 4.535685 5.173060 11.537774 4.481429 28 C 4.987108 4.958795 6.515457 12.863241 5.143185 29 C 5.577324 5.074915 7.181752 13.920877 5.598571 30 C 5.306239 4.737848 6.659901 13.749200 5.426194 31 C 4.388564 4.271640 5.337407 12.510645 4.784023 32 H 2.094071 2.144406 6.871435 10.871482 1.077299 33 H 3.224688 2.146233 6.090827 12.475559 3.139757 34 H 3.477471 5.394075 1.976846 8.150308 4.720841 35 H 5.068263 5.872971 3.315121 10.915809 6.011623 36 H 7.335354 8.951980 3.340207 7.704440 8.568937 37 H 7.587689 9.486830 4.073721 5.620266 8.821144 38 H 8.809224 10.877756 5.824967 3.481229 9.984849 39 H 7.095754 9.354231 4.862769 3.484676 8.225637 40 H 5.515372 7.699857 2.492520 5.633741 6.776382 41 H 3.965581 4.901112 4.926608 10.764103 4.542947 42 H 6.489441 5.761341 8.250321 14.929340 6.365879 43 H 6.061421 5.212369 7.413745 14.637428 6.087082 44 H 3.281489 3.902382 3.765425 10.639974 4.106206 45 H 2.609654 4.194217 2.692460 8.935618 3.808059 46 H 5.622647 7.067051 2.926141 9.532357 6.707716 47 H 6.655164 7.842921 3.442545 10.482088 7.720818 48 H 5.889256 6.796279 4.133889 11.228937 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056498 4.643584 4.773658 3.904013 4.684175 18 C 6.702763 4.262982 4.240910 3.657028 4.327068 19 C 10.731222 8.840065 8.887356 8.883168 9.191966 20 C 7.543066 5.242809 5.253157 4.913391 5.438834 21 C 8.522841 6.303607 6.508262 6.130712 6.727515 22 C 9.478048 7.376854 7.568549 7.321244 7.830959 23 C 9.563550 7.551231 7.590092 7.509481 7.869110 24 C 8.703834 6.694732 6.549662 6.559681 6.806530 25 C 7.658369 5.494637 5.295501 5.201497 5.506292 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633793 2.525196 3.555856 3.570381 28 C 4.588007 4.769669 3.793192 4.696824 4.574577 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384748 3.832076 4.405577 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122998 6.638070 7.567849 33 H 1.077284 2.825529 3.692167 4.707532 5.891264 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922947 5.584498 5.823648 4.937167 5.689685 37 H 8.692421 6.476395 6.810649 6.305106 7.012928 38 H 10.300693 8.246706 8.533918 8.253620 8.808247 39 H 9.012266 7.143700 6.881405 7.027709 7.141095 40 H 7.121719 4.993693 4.564481 4.567914 4.731875 41 H 4.508345 3.890295 2.720842 3.782161 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038827 43 H 4.444124 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016585 2.496445 3.708830 1.398606 22 C 5.964290 4.393474 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192236 5.725318 10.266964 6.739079 27 C 4.829670 7.190746 6.535536 10.546581 7.370384 28 C 6.072750 8.468961 7.879734 11.890312 8.746480 29 C 6.522132 8.910448 8.509877 12.909591 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052052 8.484760 7.715495 10.082931 8.017577 33 H 5.477829 7.192272 7.023137 11.447393 8.015579 34 H 2.482993 4.227697 3.217149 7.095504 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720945 2.721536 4.571227 2.155254 38 H 6.851550 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815107 6.929825 42 H 7.579455 9.970219 9.581976 13.932384 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663573 4.600959 9.540952 5.745950 45 H 2.627852 3.925918 3.451818 7.858094 4.312728 46 H 2.745332 4.785573 4.143135 8.473787 5.016499 47 H 2.699557 4.527752 4.395855 9.378595 5.559726 48 H 3.427598 5.714355 5.376026 10.151401 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895926 6.684616 27 C 8.710154 9.624331 9.379915 8.153308 7.059984 28 C 10.087063 11.005986 10.743994 9.499088 8.426180 29 C 10.820694 11.836541 11.702805 10.517665 9.367354 30 C 10.277189 11.386837 11.413551 10.326489 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930949 9.494523 9.221121 8.336584 7.697461 33 H 8.978459 10.029727 10.220532 9.389422 8.261673 34 H 5.155887 6.033397 5.851864 4.713781 3.531427 35 H 6.800915 8.063123 8.378448 7.512702 6.140758 36 H 2.911768 4.236145 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292154 9.094459 8.717537 7.434480 6.438748 42 H 11.895448 12.902688 12.743286 11.538729 10.407954 43 H 10.986007 12.145939 12.257745 11.220834 9.958787 44 H 6.703887 7.875575 8.210817 7.454214 6.206380 45 H 5.301610 6.350082 6.570071 5.804476 4.638565 46 H 6.367071 7.341711 7.213391 6.059429 4.839719 47 H 6.751955 7.895611 8.041549 7.077697 5.777248 48 H 7.782840 8.869977 8.853386 7.735728 6.466106 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156873 5.156700 5.741491 6.295215 6.289754 33 H 3.372155 4.275026 4.701516 4.417218 3.537033 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321520 9.153156 10.512182 11.130694 10.464704 38 H 10.034535 10.649920 12.032398 12.830703 12.332757 39 H 8.115949 8.191276 9.489121 10.602119 10.550893 40 H 5.859809 6.114939 7.462989 8.459469 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486410 5.324582 47 H 3.996870 4.613471 5.525061 5.914066 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744145 0.000000 33 H 2.917090 4.151684 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760224 9.330521 8.029696 5.263586 5.198598 37 H 9.090239 9.370175 9.046059 5.700977 6.825393 38 H 10.980983 10.308039 10.831907 7.061980 8.935435 39 H 9.390449 8.351580 9.764960 4.975104 8.040535 40 H 7.078905 7.175852 7.736642 2.709721 5.586508 41 H 3.358034 5.072419 4.971990 3.152420 4.414309 42 H 3.376654 6.981784 5.190660 6.903739 5.944638 43 H 2.129093 6.970840 3.771626 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352684 7.436748 6.379486 2.562863 3.053879 47 H 4.501120 8.583174 6.690100 3.850248 2.510663 48 H 3.199863 7.605614 5.764092 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846361 10.143831 7.368295 5.441946 42 H 10.992158 12.208848 13.901587 11.584594 9.481021 43 H 9.604297 11.088599 13.058001 11.499192 9.193501 44 H 5.524514 6.708717 8.680309 7.995906 5.790337 45 H 4.823546 5.486641 7.197579 6.331395 4.286190 46 H 5.803046 6.808358 8.363361 6.282978 3.964123 47 H 5.430701 6.943149 8.821893 7.489567 5.120608 48 H 6.718802 8.075277 9.859768 7.988810 5.621833 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650316 4.327083 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318898 5.105521 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458269528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059863830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000013 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2037 701. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000036 0.000003430 0.000001002 2 9 0.000002060 0.000003017 0.000001370 3 9 -0.000001151 -0.000000819 -0.000000486 4 8 -0.000000545 -0.000000706 -0.000000331 5 7 0.000003042 -0.000000763 0.000000576 6 7 0.000002916 -0.000002347 -0.000000122 7 7 0.000004795 -0.000001778 0.000000613 8 7 -0.000001042 0.000000722 -0.000000096 9 7 -0.000003005 -0.000005463 -0.000002320 10 6 0.000003963 -0.000002875 0.000000072 11 6 0.000004170 -0.000000499 0.000000744 12 6 0.000002040 0.000000426 0.000000576 13 6 0.000000276 0.000000572 0.000000268 14 6 -0.000000614 0.000002167 0.000000511 15 6 -0.000002370 0.000002376 0.000000174 16 6 -0.000000611 0.000001902 0.000000420 17 6 -0.000000536 0.000002200 0.000000578 18 6 -0.000000901 0.000000801 -0.000000026 19 6 -0.000002626 -0.000004441 -0.000001905 20 6 -0.000001371 -0.000000570 -0.000000442 21 6 -0.000001025 -0.000000618 -0.000000375 22 6 -0.000001437 -0.000001879 -0.000000878 23 6 -0.000002187 -0.000003124 -0.000001437 24 6 -0.000002551 -0.000003080 -0.000001477 25 6 -0.000002088 -0.000001826 -0.000001033 26 6 0.000000411 0.000000863 0.000000346 27 6 -0.000000407 -0.000000126 -0.000000141 28 6 -0.000000317 0.000000115 -0.000000052 29 6 0.000000532 0.000001317 0.000000507 30 6 0.000001329 0.000002306 0.000000972 31 6 0.000001200 0.000002087 0.000000879 32 1 0.000004200 -0.000004162 -0.000000267 33 1 0.000004419 0.000000763 0.000001228 34 1 -0.000000812 -0.000000743 -0.000000418 35 1 0.000000059 0.000003149 0.000000940 36 1 -0.000000300 0.000002605 0.000000714 37 1 -0.000000402 0.000000342 0.000000018 38 1 -0.000001157 -0.000001905 -0.000000816 39 1 -0.000003149 -0.000004041 -0.000001910 40 1 -0.000002404 -0.000001772 -0.000001087 41 1 -0.000001116 -0.000001038 -0.000000557 42 1 0.000000563 0.000001459 0.000000556 43 1 0.000002034 0.000003237 0.000001422 44 1 0.000002541 0.000001515 0.000001036 45 1 0.000001882 -0.000000060 0.000000423 46 1 -0.000002981 0.000001306 -0.000000297 47 1 -0.000002945 0.000003399 0.000000321 48 1 -0.000002347 0.000002562 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 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= -2.77D-11 DEPred=-4.31D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.68562492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69490 0.30510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.447347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099834 6.702085 2 9 0 -1.709366 11.024748 3.033185 3 9 0 2.316043 9.186776 -0.080004 4 8 0 1.179733 8.318066 4.482416 5 7 0 1.080726 11.283612 4.984206 6 7 0 2.361060 11.070226 5.349724 7 7 0 2.169862 13.016210 4.216804 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571155 4.011326 12.033614 10 6 0 2.970081 12.136230 4.868184 11 6 0 0.988193 12.440466 4.307641 12 6 0 0.046272 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255441 8.315257 4.392886 15 6 0 -1.255331 7.085045 3.484846 16 6 0 -1.424481 7.891935 5.821393 17 6 0 -2.169793 7.374142 8.069784 18 6 0 -0.875849 7.028294 7.794871 19 6 0 2.817529 4.523247 11.316922 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285352 10.081250 22 6 0 0.691517 5.673574 10.937464 23 6 0 1.888501 5.153236 10.435202 24 6 0 2.174763 5.253222 9.071249 25 6 0 1.270553 5.864708 8.222995 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219083 9.180640 1.990397 28 6 0 1.312079 9.638369 0.689190 29 6 0 0.412578 10.539326 0.150878 30 6 0 -0.617435 11.000301 0.958851 31 6 0 -0.707420 10.540681 2.257242 32 1 0 4.028815 12.286900 4.998393 33 1 0 0.053857 12.812394 3.921340 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968641 4.122043 36 1 0 -2.727065 7.230025 8.978976 37 1 0 -1.115756 6.699148 10.485757 38 1 0 0.474532 5.601371 11.993168 39 1 0 3.099673 4.850697 8.684565 40 1 0 1.485474 5.937157 7.167389 41 1 0 1.940656 8.479204 2.377243 42 1 0 0.521424 10.872244 -0.870345 43 1 0 -1.345850 11.710575 0.596883 44 1 0 -0.908385 10.830182 5.203849 45 1 0 0.195543 9.918132 6.240521 46 1 0 -0.401528 6.452381 3.719464 47 1 0 -2.168099 6.508996 3.625461 48 1 0 -1.191319 7.382893 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380016 3.414397 5.618625 3.009328 0.000000 6 N 6.192350 4.683673 5.747291 3.118035 1.348478 7 N 7.487635 4.518328 5.757472 4.808686 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519862 9 N 9.329232 12.572976 13.232548 9.015958 10.429887 10 C 7.357276 5.147799 5.797552 4.234683 2.076074 11 C 6.301038 3.302321 5.621487 4.130547 1.343359 12 C 3.965785 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753643 3.991416 5.466274 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477733 4.997952 5.947320 18 C 2.538716 6.272164 8.767033 4.106249 5.462211 19 C 8.172784 11.462225 12.324363 7.987083 9.424559 20 C 3.975968 7.545813 9.497683 4.781326 6.237374 21 C 4.689598 8.625907 10.863465 6.114800 7.253301 22 C 6.060854 9.842608 11.677597 6.992806 8.189340 23 C 6.749917 10.109855 11.270395 6.778950 8.243019 24 C 6.283563 9.211687 9.961839 5.607203 7.366575 25 C 4.971301 7.901903 9.003832 4.474276 6.315878 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935731 30 C 6.827428 2.344307 3.601858 4.779091 4.378070 31 C 5.525192 1.356578 4.054270 3.667802 3.344510 32 H 8.274142 6.195304 6.191483 4.912753 3.114164 33 H 6.218849 2.663354 5.854344 4.667054 2.126339 34 H 4.151506 4.755546 5.716148 0.971719 3.434692 35 H 2.842293 2.356681 6.088510 3.347930 4.015141 36 H 2.443600 7.126574 10.551158 6.055242 6.847556 37 H 4.412084 8.637362 11.384237 6.627991 7.490588 38 H 6.755334 10.698772 12.728228 8.018050 9.043279 39 H 7.106302 9.653179 9.809859 5.776406 7.690982 40 H 4.913044 7.292615 7.985899 3.601567 5.789188 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261581 2.556965 4.498578 5.743262 5.031815 44 H 3.697494 2.321898 6.404437 3.345359 2.051927 45 H 3.620783 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209361 47 H 3.540347 4.577471 6.403789 3.900652 5.932791 48 H 4.648121 3.726063 4.680296 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796264 12.006418 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849826 0.000000 11 C 2.201876 1.317602 5.759330 11.722319 2.081982 12 C 2.438211 3.586494 3.289154 9.915023 3.465775 13 C 3.204467 4.416959 2.956868 9.967435 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133931 10.287086 6.729205 16 C 4.965313 6.461594 1.301107 8.866070 6.183431 17 C 6.448907 8.093886 2.300771 7.744608 7.703637 18 C 5.726565 7.611442 1.376269 6.844333 7.031904 19 C 8.870105 11.088804 6.465764 1.159165 9.978327 20 C 6.204462 8.280980 2.455568 5.378261 7.499944 21 C 7.201160 9.237239 3.728507 4.819447 8.454418 22 C 7.945695 10.063155 4.866929 3.500989 9.153903 23 C 7.816404 10.028659 5.071023 2.586543 8.995760 24 C 6.908111 9.155852 4.228953 3.502546 8.103954 25 C 6.045025 8.246351 2.849688 4.821681 7.312670 26 C 3.639744 4.166816 4.413383 11.320060 4.272195 27 C 4.019916 4.535688 5.173060 11.537775 4.481425 28 C 4.987099 4.958796 6.515458 12.863242 5.143178 29 C 5.577314 5.074914 7.181752 13.920877 5.598562 30 C 5.306231 4.737844 6.659901 13.749197 5.426186 31 C 4.388557 4.271637 5.337405 12.510641 4.784017 32 H 2.094071 2.144406 6.871434 10.871472 1.077299 33 H 3.224688 2.146233 6.090823 12.475543 3.139757 34 H 3.477470 5.394077 1.976846 8.150307 4.720842 35 H 5.068261 5.872970 3.315120 10.915809 6.011622 36 H 7.335369 8.951989 3.340207 7.704441 8.568951 37 H 7.587715 9.486851 4.073723 5.620265 8.821170 38 H 8.809241 10.877768 5.824968 3.481228 9.984866 39 H 7.095722 9.354199 4.862769 3.484676 8.225603 40 H 5.515339 7.699827 2.492520 5.633741 6.776349 41 H 3.965575 4.901116 4.926609 10.764106 4.542945 42 H 6.489431 5.761339 8.250321 14.929341 6.365870 43 H 6.061413 5.212364 7.413744 14.637424 6.087073 44 H 3.281489 3.902382 3.765418 10.639961 4.106206 45 H 2.609656 4.194217 2.692454 8.935605 3.808060 46 H 5.622645 7.067053 2.926147 9.532369 6.707715 47 H 6.655163 7.842922 3.442551 10.482100 7.720817 48 H 5.889252 6.796280 4.133893 11.228947 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056503 4.643590 4.773661 3.904013 4.684173 18 C 6.702763 4.262981 4.240911 3.657029 4.327070 19 C 10.731210 8.840055 8.887353 8.883169 9.191975 20 C 7.543062 5.242805 5.253156 4.913392 5.438838 21 C 8.522846 6.303611 6.508266 6.130714 6.727516 22 C 9.478048 7.376854 7.568552 7.321245 7.830963 23 C 9.563539 7.551223 7.590090 7.509483 7.869118 24 C 8.703814 6.694715 6.549655 6.559682 6.806541 25 C 7.658350 5.494620 5.295494 5.201497 5.506303 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633793 2.525196 3.555856 3.570381 28 C 4.588011 4.769669 3.793192 4.696824 4.574577 29 C 4.606989 5.105486 4.333715 5.071826 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638068 7.567847 33 H 1.077284 2.825529 3.692172 4.707533 5.891267 34 H 4.685742 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922954 5.584506 5.823651 4.937167 5.689682 37 H 8.692436 6.476408 6.810658 6.305108 7.012927 38 H 10.300699 8.246710 8.533923 8.253621 8.808249 39 H 9.012237 7.143677 6.881395 7.027709 7.141109 40 H 7.121691 4.993669 4.564469 4.567914 4.731889 41 H 4.508351 3.890295 2.720842 3.782160 3.658524 42 H 5.430354 6.152465 5.413039 6.115312 6.038827 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713761 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131680 7.910422 12.690187 9.049160 31 C 4.498133 6.778728 6.559768 11.432961 7.716137 32 H 7.052055 8.484773 7.715501 10.082923 8.017579 33 H 5.477828 7.192274 7.023134 11.447379 8.015573 34 H 2.482994 4.227700 3.217151 7.095504 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850897 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581977 13.932385 10.590945 43 H 6.471761 8.679158 8.599749 13.561366 9.809290 44 H 3.046474 4.663577 4.600956 9.540939 5.745943 45 H 2.627855 3.925927 3.451818 7.858081 4.312723 46 H 2.745333 4.785571 4.143138 8.473799 5.016506 47 H 2.699556 4.527747 4.395857 9.378606 5.559731 48 H 3.427598 5.714353 5.376028 10.151410 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015671 9.055810 9.006737 7.895921 6.684611 27 C 8.710159 9.624336 9.379916 8.153305 7.059981 28 C 10.087068 11.005990 10.743996 9.499087 8.426178 29 C 10.820698 11.836545 11.702805 10.517661 9.367351 30 C 10.277192 11.386839 11.413549 10.326484 9.094317 31 C 8.920616 10.049478 10.131259 9.093673 7.833730 32 H 8.930966 9.494536 9.221117 8.336563 7.697443 33 H 8.978460 10.029724 10.220520 9.389403 8.261655 34 H 5.155893 6.033401 5.851864 4.713776 3.531421 35 H 6.800916 8.063123 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266601 5.286225 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094465 8.717540 7.434479 6.438746 42 H 11.895452 12.902692 12.743287 11.538727 10.407952 43 H 10.986009 12.145940 12.257742 11.220828 9.958781 44 H 6.703887 7.875572 8.210806 7.454197 6.206364 45 H 5.301614 6.350082 6.570060 5.804456 4.638545 46 H 6.367075 7.341717 7.213401 6.059444 4.839733 47 H 6.751955 7.895614 8.041558 7.077712 5.777262 48 H 7.782842 8.869981 8.853394 7.735739 6.466116 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156867 5.156693 5.741481 6.295203 6.289743 33 H 3.372163 4.275036 4.701527 4.417228 3.537041 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235226 8.259371 9.530759 9.937009 9.109771 37 H 8.321528 9.153164 10.512190 11.130701 10.464711 38 H 10.034540 10.649927 12.032405 12.830709 12.332761 39 H 8.115940 8.191270 9.489116 10.602113 10.550885 40 H 5.859799 6.114932 7.462982 8.459462 8.282729 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613785 4.719060 5.486410 5.324582 47 H 3.996870 4.613471 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744137 0.000000 33 H 2.917096 4.151684 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760227 9.330538 8.029698 5.263590 5.198598 37 H 9.090246 9.370205 9.046068 5.700986 6.825394 38 H 10.980986 10.308061 10.831909 7.061986 8.935435 39 H 9.390440 8.351544 9.764934 4.975094 8.040534 40 H 7.078896 7.175818 7.736618 2.709706 5.586507 41 H 3.358034 5.072414 4.972000 3.152421 4.414309 42 H 3.376654 6.981771 5.190670 6.903739 5.944638 43 H 2.129093 6.970829 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549492 3.531447 2.453363 45 H 4.131516 4.674175 3.711527 2.388714 3.253965 46 H 4.352684 7.436747 6.379490 2.562866 3.053879 47 H 4.501121 8.583173 6.690102 3.850250 2.510663 48 H 3.199863 7.605610 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846370 10.143839 7.368290 5.441939 42 H 10.992159 12.208855 13.901593 11.584589 9.481015 43 H 9.604299 11.088605 13.058005 11.499183 9.193492 44 H 5.524519 6.708725 8.680310 7.995883 5.790314 45 H 4.823556 5.486656 7.197584 6.331368 4.286160 46 H 5.803044 6.808358 8.363366 6.282995 3.964142 47 H 5.430695 6.943143 8.821893 7.489586 5.120629 48 H 6.718799 8.075277 9.859771 7.988823 5.621846 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438429 6.187961 4.650316 4.327083 47 H 4.724578 6.817899 6.074933 4.769783 4.903830 48 H 3.318898 5.105521 4.706292 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458715921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060310224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000003405 0.000001012 2 9 0.000002064 0.000002998 0.000001365 3 9 -0.000001149 -0.000000820 -0.000000481 4 8 -0.000000544 -0.000000734 -0.000000332 5 7 0.000002937 -0.000000760 0.000000534 6 7 0.000002955 -0.000002341 -0.000000023 7 7 0.000004752 -0.000001841 0.000000563 8 7 -0.000000962 0.000000657 -0.000000166 9 7 -0.000003017 -0.000005475 -0.000002342 10 6 0.000003968 -0.000002821 0.000000060 11 6 0.000004203 -0.000000459 0.000000738 12 6 0.000002028 0.000000426 0.000000570 13 6 0.000000244 0.000000619 0.000000286 14 6 -0.000000591 0.000002137 0.000000513 15 6 -0.000002373 0.000002361 0.000000162 16 6 -0.000000743 0.000002001 0.000000396 17 6 -0.000000506 0.000002253 0.000000542 18 6 -0.000000999 0.000000779 0.000000137 19 6 -0.000002494 -0.000004518 -0.000001767 20 6 -0.000001365 -0.000000559 -0.000000457 21 6 -0.000001025 -0.000000587 -0.000000369 22 6 -0.000001526 -0.000001815 -0.000000850 23 6 -0.000002247 -0.000003093 -0.000001459 24 6 -0.000002546 -0.000003084 -0.000001600 25 6 -0.000002093 -0.000001845 -0.000001051 26 6 0.000000384 0.000000869 0.000000346 27 6 -0.000000418 -0.000000119 -0.000000111 28 6 -0.000000300 0.000000137 -0.000000116 29 6 0.000000512 0.000001312 0.000000530 30 6 0.000001318 0.000002297 0.000001005 31 6 0.000001233 0.000002082 0.000000843 32 1 0.000004202 -0.000004169 -0.000000253 33 1 0.000004460 0.000000751 0.000001234 34 1 -0.000000806 -0.000000739 -0.000000418 35 1 0.000000074 0.000003134 0.000000946 36 1 -0.000000279 0.000002598 0.000000699 37 1 -0.000000382 0.000000361 0.000000009 38 1 -0.000001144 -0.000001889 -0.000000805 39 1 -0.000003138 -0.000004082 -0.000001918 40 1 -0.000002418 -0.000001794 -0.000001099 41 1 -0.000001103 -0.000001043 -0.000000544 42 1 0.000000563 0.000001457 0.000000554 43 1 0.000002031 0.000003229 0.000001421 44 1 0.000002590 0.000001513 0.000001044 45 1 0.000001881 -0.000000056 0.000000419 46 1 -0.000002980 0.000001307 -0.000000299 47 1 -0.000002943 0.000003403 0.000000322 48 1 -0.000002341 0.000002560 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005475 RMS 0.000001875 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 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= -6.09D-11 DEPred=-6.45D-12 R= 9.45D+00 Trust test= 9.45D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.76058729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.353929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901345 8.099875 6.702101 2 9 0 -1.709382 11.024730 3.033164 3 9 0 2.316068 9.186781 -0.079987 4 8 0 1.179740 8.318092 4.482433 5 7 0 1.080701 11.283633 4.984209 6 7 0 2.361029 11.070266 5.349762 7 7 0 2.169841 13.016225 4.216799 8 7 0 -0.477956 7.325370 6.511303 9 7 0 3.571144 4.011266 12.033585 10 6 0 2.970051 12.136266 4.868217 11 6 0 0.988174 12.440472 4.307618 12 6 0 0.046250 10.312497 5.238147 13 6 0 0.063991 9.133631 4.235434 14 6 0 -1.255436 8.315254 4.392887 15 6 0 -1.255305 7.085036 3.484857 16 6 0 -1.424477 7.891941 5.821395 17 6 0 -2.169776 7.374180 8.069799 18 6 0 -0.875842 7.028307 7.794875 19 6 0 2.817521 4.523200 11.316900 20 6 0 0.070064 6.386974 8.713325 21 6 0 -0.202955 6.285395 10.081257 22 6 0 0.691545 5.673602 10.937465 23 6 0 1.888497 5.153206 10.435187 24 6 0 2.174731 5.253149 9.071224 25 6 0 1.270526 5.864649 8.222978 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219095 9.180647 1.990408 28 6 0 1.312094 9.638368 0.689197 29 6 0 0.412587 10.539311 0.150873 30 6 0 -0.617437 11.000280 0.958837 31 6 0 -0.707426 10.540668 2.257230 32 1 0 4.028781 12.286949 4.998449 33 1 0 0.053845 12.812385 3.921287 34 1 0 1.008406 7.866725 5.325731 35 1 0 -2.084545 8.968627 4.122033 36 1 0 -2.727042 7.230076 8.978996 37 1 0 -1.115698 6.699238 10.485775 38 1 0 0.474582 5.601433 11.993176 39 1 0 3.099616 4.850578 8.684529 40 1 0 1.485423 5.937065 7.167364 41 1 0 1.940673 8.479223 2.377264 42 1 0 0.521435 10.872222 -0.870352 43 1 0 -1.345858 11.710543 0.596859 44 1 0 -0.908409 10.830191 5.203833 45 1 0 0.195514 9.918154 6.240521 46 1 0 -0.401498 6.452382 3.719487 47 1 0 -2.168068 6.508978 3.625468 48 1 0 -1.191286 7.382875 2.439842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841142 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650784 4.215839 4.781374 0.000000 5 N 5.379977 3.414406 5.618630 3.009323 0.000000 6 N 6.192303 4.683689 5.747322 3.118039 1.348478 7 N 7.487599 4.518342 5.757464 4.808671 2.185640 8 N 2.551289 5.224857 7.397062 2.801743 4.519875 9 N 9.329231 12.572995 13.232528 9.015955 10.429924 10 C 7.357233 5.147818 5.797576 4.234679 2.076074 11 C 6.301007 3.302328 5.621467 4.130530 1.343359 12 C 3.965750 2.907141 5.890828 2.415276 1.441415 13 C 3.993284 2.857719 4.868010 1.403926 2.493365 14 C 2.843919 3.065318 5.789801 2.436823 3.823411 15 C 3.753666 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959116 4.298880 17 C 1.712432 6.237481 9.477728 4.997942 5.947293 18 C 2.538715 6.272167 8.767026 4.106243 5.462207 19 C 8.172784 11.462243 12.324344 7.987081 9.424593 20 C 3.975968 7.545822 9.497672 4.781321 6.237383 21 C 4.689599 8.625905 10.863443 6.114780 7.253279 22 C 6.060855 9.842611 11.677574 6.992788 8.189331 23 C 6.749917 10.109870 11.270378 6.778946 8.243047 24 C 6.283561 9.211713 9.961832 5.607217 7.366636 25 C 4.971298 7.901927 9.003829 4.474292 6.315935 26 C 5.201626 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605167 29 C 7.736379 3.611922 2.346460 4.927956 4.935740 30 C 6.827420 2.344306 3.601858 4.779091 4.378080 31 C 5.525181 1.356578 4.054270 3.667802 3.344519 32 H 8.274095 6.195325 6.191522 4.912752 3.114164 33 H 6.218828 2.663352 5.854302 4.667033 2.126340 34 H 4.151494 4.755548 5.716145 0.971719 3.434694 35 H 2.842295 2.356681 6.088510 3.347931 4.015144 36 H 2.443601 7.126567 10.551153 6.055229 6.847522 37 H 4.412087 8.637347 11.384209 6.627958 7.490532 38 H 6.755337 10.698770 12.728199 8.018026 9.043251 39 H 7.106299 9.653214 9.809859 5.776433 7.691072 40 H 4.913039 7.292649 7.985907 3.601608 5.789279 41 H 6.503327 4.498079 2.584500 2.244264 3.924338 42 H 8.760329 4.498581 2.585748 5.967349 5.895585 43 H 7.261573 2.556965 4.498578 5.743262 5.031827 44 H 3.697462 2.321897 6.404436 3.345359 2.051927 45 H 3.620736 3.891051 6.706748 2.572892 2.055823 46 H 4.226045 4.804994 5.412771 2.561888 5.209359 47 H 3.540384 4.577470 6.403787 3.900653 5.932790 48 H 4.648144 3.726065 4.680293 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796293 12.006460 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849859 0.000000 11 C 2.201876 1.317602 5.759343 11.722364 2.081982 12 C 2.438211 3.586493 3.289171 9.915058 3.465775 13 C 3.204476 4.416954 2.956873 9.967443 4.226277 14 C 4.645914 5.819163 2.464149 10.010017 5.716714 15 C 5.695420 6.888133 3.133913 10.287051 6.729209 16 C 4.965304 6.461589 1.301107 8.866069 6.183423 17 C 6.448864 8.093859 2.300771 7.744608 7.703598 18 C 5.726548 7.611437 1.376269 6.844332 7.031890 19 C 8.870129 11.088841 6.465762 1.159165 9.978354 20 C 6.204458 8.280988 2.455567 5.378260 7.499942 21 C 7.201115 9.237213 3.728504 4.819447 8.454374 22 C 7.945665 10.063142 4.866927 3.500990 9.153873 23 C 7.816421 10.028688 5.071022 2.586543 8.995779 24 C 6.908172 9.155917 4.228953 3.502546 8.104018 25 C 6.045082 8.246410 2.849688 4.821680 7.312728 26 C 3.639765 4.166814 4.413384 11.320062 4.272210 27 C 4.019941 4.535680 5.173058 11.537766 4.481442 28 C 4.987129 4.958793 6.515455 12.863231 5.143202 29 C 5.577345 5.074919 7.181751 13.920872 5.598592 30 C 5.306258 4.737855 6.659902 13.749203 5.426214 31 C 4.388581 4.271645 5.337409 12.510650 4.784039 32 H 2.094071 2.144407 6.871438 10.871499 1.077299 33 H 3.224688 2.146233 6.090840 12.475595 3.139757 34 H 3.477477 5.394072 1.976845 8.150306 4.720843 35 H 5.068267 5.872975 3.315122 10.915809 6.011628 36 H 7.335317 8.951956 3.340207 7.704440 8.568902 37 H 7.587631 9.486788 4.073718 5.620267 8.821087 38 H 8.809187 10.877733 5.824965 3.481229 9.984811 39 H 7.095823 9.354298 4.862770 3.484675 8.225708 40 H 5.515443 7.699920 2.492521 5.633741 6.776451 41 H 3.965595 4.901102 4.926604 10.764089 4.542955 42 H 6.489463 5.761345 8.250319 14.929334 6.365902 43 H 6.061440 5.212380 7.413747 14.637434 6.087103 44 H 3.281487 3.902385 3.765440 10.640002 4.106206 45 H 2.609649 4.194217 2.692473 8.935647 3.808056 46 H 5.622651 7.067046 2.926123 9.532322 6.707717 47 H 6.655167 7.842919 3.442531 10.482059 7.720820 48 H 5.889263 6.796277 4.133878 11.228909 6.768195 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477727 17 C 7.056485 4.643569 4.773651 3.904013 4.684182 18 C 6.702765 4.262983 4.240908 3.657027 4.327063 19 C 10.731250 8.840087 8.887360 8.883164 9.191943 20 C 7.543077 5.242819 5.253158 4.913389 5.438821 21 C 8.522832 6.303600 6.508254 6.130709 6.727508 22 C 9.478048 7.376854 7.568543 7.321240 7.830947 23 C 9.563573 7.551250 7.590096 7.509477 7.869088 24 C 8.703877 6.694768 6.549674 6.559677 6.806501 25 C 7.658408 5.494672 5.295515 5.201494 5.506265 26 C 3.282491 2.527400 1.516877 2.515965 3.004963 27 C 4.006151 3.633794 2.525196 3.555856 3.570381 28 C 4.587993 4.769670 3.793193 4.696824 4.574577 29 C 4.606978 5.105487 4.333715 5.071825 5.082256 30 C 3.983275 4.384749 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123003 6.638073 7.567854 33 H 1.077284 2.825530 3.692157 4.707527 5.891255 34 H 4.685737 2.629680 1.919823 2.489248 3.020636 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922931 5.584481 5.823640 4.937169 5.689694 37 H 8.692392 6.476370 6.810632 6.305102 7.012930 38 H 10.300681 8.246697 8.533907 8.253616 8.808240 39 H 9.012327 7.143749 6.881425 7.027706 7.141059 40 H 7.121777 4.993746 4.564507 4.567911 4.731838 41 H 4.508328 3.890294 2.720842 3.782160 3.658524 42 H 5.430343 6.152467 5.413039 6.115312 6.038826 43 H 4.444124 5.043219 4.676257 5.093721 5.453811 44 H 2.644473 1.086535 2.182126 2.665139 4.135384 45 H 3.275136 1.087446 2.157116 2.843993 4.210122 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753504 4.687291 3.498993 2.164362 1.088462 48 H 5.815318 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016588 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192231 5.725316 10.266964 6.739078 27 C 4.829669 7.190742 6.535531 10.546574 7.370379 28 C 6.072749 8.468958 7.879730 11.890303 8.746474 29 C 6.522131 8.910445 8.509874 12.909587 9.522331 30 C 5.827311 8.131675 7.910421 12.690192 9.049162 31 C 4.498132 6.778722 6.559768 11.432969 7.716140 32 H 7.052046 8.484727 7.715480 10.082944 8.017570 33 H 5.477830 7.192268 7.023145 11.447427 8.015597 34 H 2.482990 4.227689 3.217143 7.095502 3.813913 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479251 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720950 2.721536 4.571227 2.155254 38 H 6.851549 5.052539 4.635229 2.666326 3.396783 39 H 6.157503 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029909 2.675846 4.581718 2.143747 41 H 4.850895 7.107874 6.276020 9.815094 6.929816 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471760 8.679154 8.599749 13.561375 9.809293 44 H 3.046476 4.663563 4.600966 9.540979 5.745965 45 H 2.627847 3.925896 3.451817 7.858121 4.312740 46 H 2.745330 4.785576 4.143125 8.473754 5.016479 47 H 2.699558 4.527765 4.395851 9.378568 5.559713 48 H 3.427598 5.714362 5.376021 10.151376 6.476064 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055800 9.006738 7.895935 6.684625 27 C 8.710141 9.624318 9.379908 8.153308 7.059987 28 C 10.087051 11.005973 10.743986 9.499087 8.426181 29 C 10.820685 11.836532 11.702801 10.517667 9.367358 30 C 10.277183 11.386832 11.413553 10.326497 9.094331 31 C 8.920608 10.049474 10.131266 9.093690 7.833747 32 H 8.930911 9.494493 9.221129 8.336626 7.697499 33 H 8.978462 10.029737 10.220561 9.389465 8.261712 34 H 5.155873 6.033386 5.851862 4.713789 3.531438 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911772 4.236148 5.266601 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292137 9.094442 8.717525 7.434477 6.438747 42 H 11.895438 12.902678 12.743281 11.538730 10.407956 43 H 10.986003 12.145937 12.257749 11.220845 9.958796 44 H 6.703887 7.875583 8.210841 7.454252 6.206416 45 H 5.301601 6.350083 6.570095 5.804520 4.638609 46 H 6.367058 7.341692 7.213360 6.059390 4.839682 47 H 6.751954 7.895602 8.041524 7.077660 5.777212 48 H 7.782833 8.869964 8.853363 7.735698 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156888 5.156719 5.741517 6.295243 6.289779 33 H 3.372135 4.275000 4.701487 4.417192 3.537013 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235218 8.259364 9.530753 9.937005 9.109766 37 H 8.321504 9.153137 10.512164 11.130678 10.464692 38 H 10.034523 10.649903 12.032381 12.830690 12.332749 39 H 8.115964 8.191283 9.489125 10.602127 10.550907 40 H 5.859828 6.114951 7.462997 8.459479 8.282752 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359917 3.613788 4.719063 5.486412 5.324584 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040380 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744165 0.000000 33 H 2.917074 4.151683 0.000000 34 H 4.416984 5.363595 5.229073 0.000000 35 H 2.800940 7.010857 4.403123 3.497059 0.000000 36 H 7.760220 9.330480 8.029691 5.263577 5.198601 37 H 9.090227 9.370107 9.046043 5.700956 6.825394 38 H 10.980976 10.307990 10.831908 7.061964 8.935436 39 H 9.390467 8.351655 9.765018 4.975121 8.040536 40 H 7.078924 7.175924 7.736695 2.709750 5.586508 41 H 3.358034 5.072433 4.971964 3.152417 4.414308 42 H 3.376654 6.981815 5.190634 6.903738 5.944637 43 H 2.129093 6.970867 3.771611 6.532973 4.526656 44 H 2.967606 5.151716 2.549500 3.531455 2.453366 45 H 4.131517 4.674169 3.711534 2.388723 3.253961 46 H 4.352685 7.436752 6.379475 2.562853 3.053879 47 H 4.501119 8.583178 6.690093 3.850241 2.510662 48 H 3.199863 7.605623 5.764079 3.660753 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269053 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764321 4.284692 4.941954 2.467360 0.000000 41 H 8.181125 8.846339 10.143809 7.368297 5.441956 42 H 10.992156 12.208833 13.901574 11.584600 9.481029 43 H 9.604295 11.088589 13.057996 11.499207 9.193516 44 H 5.524501 6.708700 8.680309 7.995955 5.790386 45 H 4.823521 5.486609 7.197569 6.331454 4.286254 46 H 5.803052 6.808354 8.363347 6.282931 3.964074 47 H 5.430718 6.943162 8.821892 7.489518 5.120558 48 H 6.718812 8.075278 9.859759 7.988772 5.621797 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438432 6.187962 4.650317 4.327079 47 H 4.724577 6.817896 6.074930 4.769785 4.903826 48 H 3.318895 5.105520 4.706292 4.427600 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458641704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060235962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000012 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3335 2866. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000158 0.000003346 0.000000924 2 9 0.000002068 0.000003038 0.000001342 3 9 -0.000001063 -0.000000845 -0.000000541 4 8 -0.000000716 -0.000000666 -0.000000402 5 7 0.000003375 -0.000000692 0.000000196 6 7 0.000002843 -0.000002202 0.000000148 7 7 0.000004881 -0.000001718 0.000000461 8 7 -0.000001108 0.000000672 0.000000114 9 7 -0.000002992 -0.000005466 -0.000002282 10 6 0.000003973 -0.000003179 0.000000020 11 6 0.000003991 -0.000000208 0.000001179 12 6 0.000001923 0.000000222 0.000000548 13 6 0.000000445 0.000000610 0.000000158 14 6 -0.000000731 0.000002015 0.000000494 15 6 -0.000002254 0.000002398 0.000000182 16 6 -0.000000375 0.000001947 0.000000431 17 6 -0.000000399 0.000002206 0.000000558 18 6 -0.000000871 0.000000751 -0.000000129 19 6 -0.000002616 -0.000004455 -0.000001933 20 6 -0.000001311 -0.000000572 -0.000000470 21 6 -0.000001022 -0.000000612 -0.000000531 22 6 -0.000001275 -0.000001951 -0.000000883 23 6 -0.000002297 -0.000003059 -0.000001498 24 6 -0.000002489 -0.000003131 -0.000001326 25 6 -0.000002290 -0.000001713 -0.000000973 26 6 0.000000357 0.000000864 0.000000359 27 6 -0.000000412 -0.000000050 -0.000000246 28 6 -0.000000411 0.000000092 0.000000214 29 6 0.000000507 0.000001335 0.000000461 30 6 0.000001382 0.000002295 0.000000851 31 6 0.000001242 0.000002030 0.000001058 32 1 0.000004197 -0.000004130 -0.000000295 33 1 0.000004363 0.000000636 0.000001195 34 1 -0.000000801 -0.000000761 -0.000000351 35 1 0.000000061 0.000003209 0.000000946 36 1 -0.000000311 0.000002667 0.000000696 37 1 -0.000000423 0.000000334 0.000000010 38 1 -0.000001147 -0.000001910 -0.000000843 39 1 -0.000003185 -0.000004028 -0.000001895 40 1 -0.000002415 -0.000001764 -0.000001069 41 1 -0.000001100 -0.000001058 -0.000000604 42 1 0.000000536 0.000001471 0.000000570 43 1 0.000002034 0.000003244 0.000001414 44 1 0.000002547 0.000001528 0.000001009 45 1 0.000001879 0.000000002 0.000000447 46 1 -0.000003027 0.000001310 -0.000000295 47 1 -0.000003013 0.000003339 0.000000314 48 1 -0.000002393 0.000002607 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001876 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 0.000000057 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= 4.41D-11 DEPred=-1.35D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.70605517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33630 0.66370 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 3.27311 0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 0.00000 -0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 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0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.912437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099847 6.702090 2 9 0 -1.709372 11.024742 3.033177 3 9 0 2.316052 9.186779 -0.079998 4 8 0 1.179735 8.318074 4.482422 5 7 0 1.080717 11.283619 4.984207 6 7 0 2.361050 11.070240 5.349737 7 7 0 2.169855 13.016215 4.216802 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571152 4.011306 12.033605 10 6 0 2.970071 12.136242 4.868196 11 6 0 0.988186 12.440469 4.307634 12 6 0 0.046264 10.312486 5.238149 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315255 4.392886 15 6 0 -1.255322 7.085042 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523231 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202976 6.285368 10.081253 22 6 0 0.691527 5.673584 10.937464 23 6 0 1.888500 5.153226 10.435197 24 6 0 2.174751 5.253197 9.071240 25 6 0 1.270544 5.864687 8.222989 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000294 0.958846 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028803 12.286916 4.998412 33 1 0 0.053853 12.812391 3.921323 34 1 0 1.008405 7.866712 5.325723 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230042 8.978983 37 1 0 -1.115735 6.699180 10.485763 38 1 0 0.474550 5.601394 11.993171 39 1 0 3.099653 4.850655 8.684552 40 1 0 1.485456 5.937124 7.167380 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521428 10.872237 -0.870347 43 1 0 -1.345853 11.710564 0.596875 44 1 0 -0.908393 10.830185 5.203843 45 1 0 0.195533 9.918139 6.240521 46 1 0 -0.401518 6.452381 3.719471 47 1 0 -2.168089 6.508990 3.625463 48 1 0 -1.191308 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380003 3.414400 5.618626 3.009327 0.000000 6 N 6.192334 4.683679 5.747301 3.118036 1.348478 7 N 7.487624 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572982 13.232541 9.015957 10.429899 10 C 7.357262 5.147806 5.797559 4.234681 2.076074 11 C 6.301028 3.302324 5.621480 4.130542 1.343359 12 C 3.965773 2.907140 5.890827 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947311 18 C 2.538716 6.272165 8.767031 4.106247 5.462210 19 C 8.172784 11.462231 12.324357 7.987082 9.424571 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625906 10.863457 6.114793 7.253293 22 C 6.060854 9.842609 11.677589 6.992800 8.189336 23 C 6.749917 10.109860 11.270389 6.778949 8.243029 24 C 6.283562 9.211696 9.961837 5.607208 7.366596 25 C 4.971300 7.901911 9.003831 4.474282 6.315898 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274127 6.195311 6.191495 4.912752 3.114164 33 H 6.218842 2.663354 5.854330 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847545 37 H 4.412085 8.637356 11.384227 6.627979 7.490567 38 H 6.755335 10.698771 12.728218 8.018042 9.043268 39 H 7.106301 9.653191 9.809859 5.776416 7.691013 40 H 4.913042 7.292627 7.985902 3.601582 5.789220 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697484 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540359 4.577471 6.403789 3.900653 5.932791 48 H 4.648128 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722334 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204470 4.416958 2.956869 9.967438 4.226275 14 C 4.645911 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133925 10.287075 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093877 2.300771 7.744608 7.703624 18 C 5.726559 7.611440 1.376269 6.844333 7.031899 19 C 8.870113 11.088816 6.465763 1.159165 9.978336 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201143 9.237229 3.728506 4.819447 8.454402 22 C 7.945684 10.063149 4.866928 3.500990 9.153891 23 C 7.816410 10.028668 5.071023 2.586543 8.995766 24 C 6.908132 9.155875 4.228953 3.502546 8.103976 25 C 6.045044 8.246372 2.849688 4.821681 7.312690 26 C 3.639751 4.166816 4.413383 11.320061 4.272199 27 C 4.019924 4.535685 5.173059 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863239 5.143185 29 C 5.577325 5.074915 7.181752 13.920875 5.598572 30 C 5.306240 4.737848 6.659901 13.749199 5.426195 31 C 4.388565 4.271640 5.337407 12.510644 4.784024 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475560 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335351 8.951978 3.340207 7.704441 8.568935 37 H 7.587685 9.486828 4.073721 5.620266 8.821140 38 H 8.809221 10.877754 5.824967 3.481229 9.984846 39 H 7.095757 9.354233 4.862769 3.484676 8.225640 40 H 5.515376 7.699859 2.492520 5.633741 6.776385 41 H 3.965581 4.901111 4.926607 10.764100 4.542947 42 H 6.489442 5.761341 8.250320 14.929339 6.365880 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765426 10.639975 4.106206 45 H 2.609654 4.194217 2.692461 8.935619 3.808059 46 H 5.622647 7.067051 2.926139 9.532354 6.707716 47 H 6.655164 7.842921 3.442544 10.482087 7.720818 48 H 5.889256 6.796279 4.133888 11.228934 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731223 8.840065 8.887355 8.883168 9.191965 20 C 7.543067 5.242810 5.253157 4.913391 5.438833 21 C 8.522840 6.303606 6.508261 6.130712 6.727514 22 C 9.478047 7.376853 7.568549 7.321243 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869108 24 C 8.703836 6.694733 6.549662 6.559680 6.806528 25 C 7.658370 5.494638 5.295502 5.201496 5.506290 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584497 5.823647 4.937168 5.689686 37 H 8.692420 6.476394 6.810648 6.305106 7.012928 38 H 10.300692 8.246705 8.533917 8.253620 8.808246 39 H 9.012268 7.143702 6.881406 7.027708 7.141093 40 H 7.121721 4.993696 4.564482 4.567913 4.731872 41 H 4.508343 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764014 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522132 8.910448 8.509877 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052052 8.484758 7.715494 10.082930 8.017576 33 H 5.477829 7.192272 7.023137 11.447395 8.015580 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824349 2.720946 2.721536 4.571227 2.155255 38 H 6.851551 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619336 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663572 4.600960 9.540953 5.745951 45 H 2.627852 3.925917 3.451817 7.858095 4.312728 46 H 2.745332 4.785573 4.143134 8.473784 5.016497 47 H 2.699557 4.527753 4.395855 9.378594 5.559726 48 H 3.427598 5.714356 5.376026 10.151399 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006738 7.895926 6.684616 27 C 8.710153 9.624330 9.379914 8.153307 7.059983 28 C 10.087062 11.005984 10.743992 9.499087 8.426179 29 C 10.820693 11.836540 11.702804 10.517664 9.367353 30 C 10.277189 11.386836 11.413551 10.326489 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930946 9.494520 9.221121 8.336585 7.697462 33 H 8.978459 10.029728 10.220533 9.389424 8.261675 34 H 5.155886 6.033396 5.851863 4.713781 3.531427 35 H 6.800916 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717535 7.434478 6.438747 42 H 11.895447 12.902687 12.743285 11.538728 10.407954 43 H 10.986007 12.145939 12.257745 11.220834 9.958787 44 H 6.703887 7.875575 8.210818 7.454216 6.206382 45 H 5.301609 6.350081 6.570072 5.804478 4.638567 46 H 6.367070 7.341710 7.213388 6.059426 4.839716 47 H 6.751955 7.895611 8.041547 7.077695 5.777245 48 H 7.782840 8.869975 8.853383 7.735726 6.466104 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156701 5.741492 6.295216 6.289755 33 H 3.372154 4.275024 4.701514 4.417216 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153154 10.512181 11.130693 10.464704 38 H 10.034534 10.649919 12.032397 12.830702 12.332756 39 H 8.115949 8.191275 9.489120 10.602118 10.550893 40 H 5.859810 6.114939 7.462988 8.459468 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330518 8.029696 5.263586 5.198599 37 H 9.090239 9.370170 9.046058 5.700975 6.825394 38 H 10.980982 10.308035 10.831907 7.061978 8.935435 39 H 9.390450 8.351583 9.764963 4.975104 8.040535 40 H 7.078906 7.175855 7.736645 2.709721 5.586508 41 H 3.358034 5.072420 4.971988 3.152420 4.414309 42 H 3.376654 6.981785 5.190658 6.903739 5.944638 43 H 2.129093 6.970842 3.771625 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253964 46 H 4.352684 7.436749 6.379485 2.562862 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846359 10.143829 7.368293 5.441945 42 H 10.992158 12.208847 13.901586 11.584593 9.481020 43 H 9.604298 11.088599 13.058001 11.499192 9.193501 44 H 5.524513 6.708716 8.680309 7.995908 5.790339 45 H 4.823544 5.486639 7.197578 6.331398 4.286193 46 H 5.803046 6.808357 8.363360 6.282974 3.964119 47 H 5.430703 6.943151 8.821894 7.489564 5.120605 48 H 6.718803 8.075277 9.859767 7.988806 5.621829 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650316 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458494755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060089048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3473 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3564 3315. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000061 0.000003418 0.000000978 2 9 0.000002075 0.000003013 0.000001358 3 9 -0.000001106 -0.000000837 -0.000000513 4 8 -0.000000591 -0.000000730 -0.000000349 5 7 0.000002974 -0.000000729 0.000000433 6 7 0.000002916 -0.000002315 0.000000026 7 7 0.000004777 -0.000001798 0.000000554 8 7 -0.000001038 0.000000650 -0.000000018 9 7 -0.000002971 -0.000005507 -0.000002291 10 6 0.000004012 -0.000002883 0.000000032 11 6 0.000004148 -0.000000457 0.000000846 12 6 0.000001956 0.000000371 0.000000569 13 6 0.000000312 0.000000704 0.000000257 14 6 -0.000000600 0.000002104 0.000000491 15 6 -0.000002320 0.000002357 0.000000159 16 6 -0.000000624 0.000001964 0.000000419 17 6 -0.000000384 0.000002204 0.000000542 18 6 -0.000000955 0.000000771 0.000000057 19 6 -0.000002643 -0.000004417 -0.000001921 20 6 -0.000001359 -0.000000547 -0.000000507 21 6 -0.000000989 -0.000000609 -0.000000418 22 6 -0.000001419 -0.000001865 -0.000000869 23 6 -0.000002243 -0.000003098 -0.000001419 24 6 -0.000002560 -0.000003090 -0.000001512 25 6 -0.000002156 -0.000001815 -0.000001003 26 6 0.000000331 0.000000899 0.000000345 27 6 -0.000000443 -0.000000095 -0.000000112 28 6 -0.000000372 0.000000160 -0.000000052 29 6 0.000000517 0.000001315 0.000000515 30 6 0.000001344 0.000002276 0.000001000 31 6 0.000001296 0.000002014 0.000000882 32 1 0.000004204 -0.000004157 -0.000000265 33 1 0.000004462 0.000000714 0.000001238 34 1 -0.000000798 -0.000000745 -0.000000403 35 1 0.000000056 0.000003158 0.000000948 36 1 -0.000000298 0.000002620 0.000000704 37 1 -0.000000403 0.000000354 0.000000014 38 1 -0.000001146 -0.000001891 -0.000000839 39 1 -0.000003156 -0.000004061 -0.000001914 40 1 -0.000002413 -0.000001788 -0.000001075 41 1 -0.000001094 -0.000001054 -0.000000560 42 1 0.000000556 0.000001458 0.000000566 43 1 0.000002029 0.000003236 0.000001415 44 1 0.000002626 0.000001493 0.000001039 45 1 0.000001885 -0.000000032 0.000000402 46 1 -0.000003010 0.000001322 -0.000000300 47 1 -0.000002971 0.000003378 0.000000321 48 1 -0.000002357 0.000002569 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005507 RMS 0.000001875 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 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= -6.18D-11 DEPred=-2.91D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.65856268D-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= 1.69168200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.827788D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099857 6.702094 2 9 0 -1.709375 11.024737 3.033173 3 9 0 2.316057 9.186779 -0.079994 4 8 0 1.179737 8.318081 4.482426 5 7 0 1.080711 11.283624 4.984208 6 7 0 2.361042 11.070250 5.349745 7 7 0 2.169850 13.016219 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011291 12.033598 10 6 0 2.970064 12.136251 4.868203 11 6 0 0.988182 12.440470 4.307628 12 6 0 0.046259 10.312490 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255316 7.085040 3.484852 16 6 0 -1.424478 7.891939 5.821394 17 6 0 -2.169783 7.374163 8.069793 18 6 0 -0.875845 7.028301 7.794873 19 6 0 2.817524 4.523219 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202968 6.285378 10.081255 22 6 0 0.691533 5.673590 10.937465 23 6 0 1.888498 5.153219 10.435194 24 6 0 2.174744 5.253179 9.071235 25 6 0 1.270537 5.864673 8.222985 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312087 9.638369 0.689194 29 6 0 0.412583 10.539317 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028795 12.286928 4.998424 33 1 0 0.053850 12.812389 3.921310 34 1 0 1.008406 7.866717 5.325726 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727052 7.230054 8.978987 37 1 0 -1.115722 6.699201 10.485767 38 1 0 0.474561 5.601407 11.993173 39 1 0 3.099640 4.850627 8.684545 40 1 0 1.485444 5.937103 7.167375 41 1 0 1.940666 8.479215 2.377254 42 1 0 0.521430 10.872231 -0.870349 43 1 0 -1.345855 11.710557 0.596869 44 1 0 -0.908399 10.830187 5.203839 45 1 0 0.195527 9.918145 6.240521 46 1 0 -0.401510 6.452382 3.719477 47 1 0 -2.168081 6.508986 3.625465 48 1 0 -1.191300 7.382883 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379994 3.414402 5.618628 3.009325 0.000000 6 N 6.192323 4.683682 5.747309 3.118038 1.348478 7 N 7.487615 4.518336 5.757468 4.808678 2.185640 8 N 2.551289 5.224853 7.397064 2.801743 4.519869 9 N 9.329232 12.572987 13.232538 9.015957 10.429910 10 C 7.357252 5.147810 5.797565 4.234680 2.076074 11 C 6.301021 3.302325 5.621476 4.130538 1.343359 12 C 3.965765 2.907141 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753656 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997946 5.947305 18 C 2.538715 6.272166 8.767029 4.106246 5.462209 19 C 8.172784 11.462236 12.324353 7.987082 9.424580 20 C 3.975968 7.545818 9.497677 4.781324 6.237379 21 C 4.689599 8.625906 10.863452 6.114788 7.253288 22 C 6.060855 9.842610 11.677584 6.992796 8.189335 23 C 6.749917 10.109864 11.270386 6.778948 8.243036 24 C 6.283562 9.211702 9.961836 5.607212 7.366611 25 C 4.971299 7.901917 9.003831 4.474286 6.315912 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935736 30 C 6.827423 2.344306 3.601858 4.779091 4.378076 31 C 5.525185 1.356578 4.054270 3.667802 3.344515 32 H 8.274116 6.195316 6.191505 4.912752 3.114164 33 H 6.218837 2.663353 5.854320 4.667042 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126570 10.551155 6.055235 6.847537 37 H 4.412085 8.637353 11.384221 6.627972 7.490555 38 H 6.755335 10.698771 12.728212 8.018036 9.043263 39 H 7.106300 9.653200 9.809860 5.776423 7.691035 40 H 4.913041 7.292635 7.985905 3.601592 5.789241 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261576 2.556965 4.498578 5.743262 5.031822 44 H 3.697476 2.321897 6.404436 3.345359 2.051927 45 H 3.620756 3.891051 6.706747 2.572892 2.055823 46 H 4.226036 4.804993 5.412770 2.561888 5.209360 47 H 3.540368 4.577470 6.403788 3.900653 5.932791 48 H 4.648134 3.726064 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682915 0.000000 9 N 9.796282 12.006444 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849847 0.000000 11 C 2.201876 1.317602 5.759337 11.722346 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204472 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819163 2.464151 10.010020 5.716713 15 C 5.695417 6.888134 3.133921 10.287067 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448883 8.093871 2.300771 7.744608 7.703615 18 C 5.726555 7.611440 1.376269 6.844332 7.031896 19 C 8.870120 11.088827 6.465763 1.159165 9.978344 20 C 6.204460 8.280985 2.455567 5.378260 7.499943 21 C 7.201134 9.237224 3.728505 4.819447 8.454393 22 C 7.945678 10.063147 4.866928 3.500990 9.153886 23 C 7.816415 10.028676 5.071022 2.586543 8.995772 24 C 6.908147 9.155891 4.228953 3.502546 8.103992 25 C 6.045059 8.246386 2.849688 4.821681 7.312704 26 C 3.639756 4.166815 4.413384 11.320062 4.272203 27 C 4.019931 4.535683 5.173059 11.537771 4.481434 28 C 4.987117 4.958794 6.515456 12.863237 5.143192 29 C 5.577332 5.074917 7.181752 13.920875 5.598579 30 C 5.306247 4.737851 6.659902 13.749201 5.426202 31 C 4.388571 4.271642 5.337408 12.510647 4.784029 32 H 2.094071 2.144407 6.871436 10.871490 1.077299 33 H 3.224688 2.146233 6.090832 12.475574 3.139757 34 H 3.477473 5.394074 1.976846 8.150307 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011625 36 H 7.335339 8.951970 3.340207 7.704440 8.568923 37 H 7.587666 9.486814 4.073720 5.620266 8.821122 38 H 8.809210 10.877748 5.824966 3.481229 9.984834 39 H 7.095782 9.354258 4.862769 3.484676 8.225666 40 H 5.515400 7.699882 2.492521 5.633741 6.776409 41 H 3.965587 4.901108 4.926606 10.764097 4.542950 42 H 6.489450 5.761342 8.250320 14.929338 6.365888 43 H 6.061428 5.212374 7.413746 14.637431 6.087090 44 H 3.281488 3.902383 3.765430 10.639985 4.106206 45 H 2.609652 4.194217 2.692465 8.935630 3.808058 46 H 5.622649 7.067049 2.926134 9.532342 6.707716 47 H 6.655166 7.842921 3.442540 10.482077 7.720819 48 H 5.889259 6.796278 4.133884 11.228925 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643578 4.773655 3.904013 4.684178 18 C 6.702764 4.262982 4.240909 3.657028 4.327066 19 C 10.731234 8.840074 8.887357 8.883166 9.191957 20 C 7.543071 5.242813 5.253157 4.913390 5.438828 21 C 8.522838 6.303604 6.508259 6.130711 6.727512 22 C 9.478048 7.376854 7.568547 7.321242 7.830954 23 C 9.563559 7.551239 7.590094 7.509480 7.869101 24 C 8.703851 6.694746 6.549667 6.559679 6.806518 25 C 7.658384 5.494650 5.295507 5.201495 5.506281 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006160 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793193 4.696824 4.574577 29 C 4.606983 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077284 2.825529 3.692163 4.707530 5.891260 34 H 4.685739 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922941 5.584491 5.823645 4.937168 5.689689 37 H 8.692410 6.476385 6.810642 6.305105 7.012929 38 H 10.300689 8.246702 8.533914 8.253618 8.808244 39 H 9.012290 7.143720 6.881413 7.027708 7.141081 40 H 7.121742 4.993714 4.564491 4.567912 4.731860 41 H 4.508338 3.890294 2.720842 3.782160 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190745 6.535534 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746478 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432966 7.716139 32 H 7.052050 8.484747 7.715489 10.082937 8.017574 33 H 5.477829 7.192270 7.023140 11.447407 8.015586 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396989 40 H 3.755089 4.029911 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815102 6.929821 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471760 8.679156 8.599749 13.561372 9.809292 44 H 3.046476 4.663569 4.600962 9.540963 5.745956 45 H 2.627850 3.925910 3.451818 7.858105 4.312733 46 H 2.745331 4.785574 4.143131 8.473773 5.016491 47 H 2.699557 4.527757 4.395854 9.378584 5.559721 48 H 3.427598 5.714358 5.376024 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895930 6.684620 27 C 8.710149 9.624326 9.379912 8.153308 7.059985 28 C 10.087058 11.005981 10.743991 9.499088 8.426180 29 C 10.820690 11.836538 11.702803 10.517665 9.367355 30 C 10.277187 11.386835 11.413552 10.326492 9.094325 31 C 8.920611 10.049476 10.131263 9.093683 7.833740 32 H 8.930935 9.494512 9.221125 8.336601 7.697476 33 H 8.978460 10.029732 10.220544 9.389439 8.261688 34 H 5.155882 6.033393 5.851863 4.713784 3.531431 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911770 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717532 7.434479 6.438748 42 H 11.895444 12.902684 12.743284 11.538730 10.407955 43 H 10.986005 12.145939 12.257747 11.220838 9.958790 44 H 6.703887 7.875578 8.210826 7.454229 6.206394 45 H 5.301606 6.350082 6.570080 5.804494 4.638582 46 H 6.367066 7.341704 7.213378 6.059413 4.839704 47 H 6.751954 7.895608 8.041539 7.077682 5.777234 48 H 7.782837 8.869971 8.853376 7.735716 6.466095 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741501 6.295226 6.289764 33 H 3.372147 4.275015 4.701505 4.417208 3.537025 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937006 9.109768 37 H 8.321514 9.153148 10.512175 11.130688 10.464700 38 H 10.034530 10.649914 12.032392 12.830698 12.332754 39 H 8.115955 8.191279 9.489122 10.602122 10.550899 40 H 5.859816 6.114944 7.462992 8.459473 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914065 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917083 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330505 8.029694 5.263583 5.198599 37 H 9.090235 9.370149 9.046053 5.700969 6.825394 38 H 10.980980 10.308020 10.831908 7.061974 8.935435 39 H 9.390456 8.351610 9.764983 4.975110 8.040535 40 H 7.078913 7.175880 7.736663 2.709732 5.586508 41 H 3.358034 5.072425 4.971980 3.152419 4.414308 42 H 3.376654 6.981796 5.190650 6.903738 5.944637 43 H 2.129093 6.970851 3.771620 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253963 46 H 4.352685 7.436750 6.379482 2.562859 3.053879 47 H 4.501120 8.583176 6.690097 3.850246 2.510662 48 H 3.199863 7.605617 5.764087 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846352 10.143822 7.368296 5.441949 42 H 10.992157 12.208842 13.901582 11.584596 9.481024 43 H 9.604296 11.088595 13.058000 11.499198 9.193507 44 H 5.524509 6.708710 8.680309 7.995925 5.790356 45 H 4.823536 5.486628 7.197575 6.331419 4.286215 46 H 5.803048 6.808356 8.363355 6.282959 3.964103 47 H 5.430708 6.943155 8.821893 7.489548 5.120588 48 H 6.718806 8.075277 9.859764 7.988794 5.621818 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375708 6.438431 6.187961 4.650317 4.327081 47 H 4.724578 6.817897 6.074931 4.769784 4.903828 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458367137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059961422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3438. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3438. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2037 701. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000086 0.000003390 0.000000972 2 9 0.000002059 0.000003025 0.000001365 3 9 -0.000001112 -0.000000834 -0.000000510 4 8 -0.000000608 -0.000000706 -0.000000363 5 7 0.000003144 -0.000000714 0.000000406 6 7 0.000002917 -0.000002302 -0.000000009 7 7 0.000004810 -0.000001780 0.000000540 8 7 -0.000001042 0.000000684 -0.000000022 9 7 -0.000002965 -0.000005491 -0.000002275 10 6 0.000003971 -0.000002980 0.000000065 11 6 0.000004091 -0.000000373 0.000000916 12 6 0.000001968 0.000000339 0.000000563 13 6 0.000000339 0.000000630 0.000000238 14 6 -0.000000644 0.000002095 0.000000495 15 6 -0.000002317 0.000002376 0.000000170 16 6 -0.000000547 0.000001943 0.000000432 17 6 -0.000000456 0.000002204 0.000000558 18 6 -0.000000928 0.000000785 -0.000000023 19 6 -0.000002754 -0.000004356 -0.000002037 20 6 -0.000001349 -0.000000562 -0.000000477 21 6 -0.000001016 -0.000000625 -0.000000393 22 6 -0.000001307 -0.000001935 -0.000000908 23 6 -0.000002184 -0.000003129 -0.000001406 24 6 -0.000002543 -0.000003105 -0.000001347 25 6 -0.000002131 -0.000001804 -0.000001008 26 6 0.000000382 0.000000860 0.000000354 27 6 -0.000000413 -0.000000100 -0.000000171 28 6 -0.000000359 0.000000117 0.000000038 29 6 0.000000525 0.000001317 0.000000491 30 6 0.000001345 0.000002304 0.000000935 31 6 0.000001239 0.000002057 0.000000937 32 1 0.000004201 -0.000004153 -0.000000279 33 1 0.000004413 0.000000714 0.000001226 34 1 -0.000000806 -0.000000746 -0.000000391 35 1 0.000000056 0.000003174 0.000000942 36 1 -0.000000304 0.000002628 0.000000703 37 1 -0.000000417 0.000000340 0.000000007 38 1 -0.000001165 -0.000001898 -0.000000846 39 1 -0.000003176 -0.000004027 -0.000001915 40 1 -0.000002412 -0.000001767 -0.000001086 41 1 -0.000001109 -0.000001047 -0.000000575 42 1 0.000000552 0.000001465 0.000000562 43 1 0.000002033 0.000003241 0.000001420 44 1 0.000002570 0.000001515 0.000001027 45 1 0.000001882 -0.000000037 0.000000429 46 1 -0.000003004 0.000001314 -0.000000296 47 1 -0.000002976 0.000003373 0.000000320 48 1 -0.000002366 0.000002579 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.95126315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 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-0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.506567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901375 8.099800 6.702072 2 9 0 -1.709354 11.024762 3.033201 3 9 0 2.316024 9.186773 -0.080017 4 8 0 1.179728 8.318046 4.482403 5 7 0 1.080745 11.283596 4.984203 6 7 0 2.361085 11.070195 5.349694 7 7 0 2.169880 13.016197 4.216807 8 7 0 -0.477957 7.325380 6.511306 9 7 0 3.571164 4.011373 12.033637 10 6 0 2.970104 12.136201 4.868158 11 6 0 0.988207 12.440462 4.307660 12 6 0 0.046288 10.312468 5.238153 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255446 8.315259 4.392886 15 6 0 -1.255352 7.085053 3.484839 16 6 0 -1.424484 7.891930 5.821390 17 6 0 -2.169806 7.374111 8.069773 18 6 0 -0.875855 7.028284 7.794867 19 6 0 2.817535 4.523283 11.316940 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203012 6.285319 10.081245 22 6 0 0.691496 5.673552 10.937463 23 6 0 1.888504 5.153261 10.435214 24 6 0 2.174787 5.253280 9.071268 25 6 0 1.270575 5.864754 8.223009 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219073 9.180634 1.990389 28 6 0 1.312067 9.638370 0.689184 29 6 0 0.412572 10.539338 0.150881 30 6 0 -0.617433 11.000317 0.958862 31 6 0 -0.707416 10.540691 2.257251 32 1 0 4.028842 12.286860 4.998348 33 1 0 0.053867 12.812402 3.921381 34 1 0 1.008403 7.866692 5.325709 35 1 0 -2.084546 8.968652 4.122050 36 1 0 -2.727083 7.229984 8.978959 37 1 0 -1.115801 6.699077 10.485743 38 1 0 0.474493 5.601322 11.993162 39 1 0 3.099717 4.850790 8.684593 40 1 0 1.485513 5.937229 7.167408 41 1 0 1.940642 8.479189 2.377226 42 1 0 0.521416 10.872260 -0.870341 43 1 0 -1.345844 11.710600 0.596902 44 1 0 -0.908366 10.830175 5.203861 45 1 0 0.195565 9.918115 6.240521 46 1 0 -0.401553 6.452381 3.719446 47 1 0 -2.168124 6.509010 3.625456 48 1 0 -1.191346 7.382907 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841170 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650802 4.215838 4.781374 0.000000 5 N 5.380047 3.414389 5.618622 3.009333 0.000000 6 N 6.192387 4.683660 5.747267 3.118032 1.348478 7 N 7.487665 4.518317 5.757477 4.808697 2.185639 8 N 2.551289 5.224843 7.397071 2.801741 4.519852 9 N 9.329232 12.572960 13.232564 9.015959 10.429857 10 C 7.357312 5.147785 5.797533 4.234685 2.076073 11 C 6.301064 3.302315 5.621504 4.130561 1.343359 12 C 3.965813 2.907138 5.890826 2.415278 1.441416 13 C 3.993310 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789802 2.436821 3.823411 15 C 3.753624 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298889 17 C 1.712432 6.237493 9.477737 4.997961 5.947343 18 C 2.538716 6.272162 8.767039 4.106255 5.462215 19 C 8.172785 11.462211 12.324377 7.987085 9.424533 20 C 3.975968 7.545806 9.497691 4.781330 6.237366 21 C 4.689597 8.625909 10.863481 6.114816 7.253319 22 C 6.060853 9.842606 11.677615 6.992819 8.189347 23 C 6.749918 10.109842 11.270408 6.778952 8.242997 24 C 6.283565 9.211667 9.961844 5.607193 7.366527 25 C 4.971303 7.901884 9.003834 4.474263 6.315833 26 C 5.201643 2.364701 3.614795 2.347822 2.873777 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935725 30 C 6.827434 2.344307 3.601858 4.779091 4.378062 31 C 5.525200 1.356578 4.054270 3.667801 3.344503 32 H 8.274180 6.195288 6.191452 4.912753 3.114164 33 H 6.218867 2.663356 5.854377 4.667070 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434689 35 H 2.842292 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126581 10.551162 6.055251 6.847583 37 H 4.412082 8.637374 11.384259 6.628016 7.490632 38 H 6.755332 10.698775 12.728250 8.018070 9.043300 39 H 7.106304 9.653151 9.809858 5.776385 7.690911 40 H 4.913048 7.292588 7.985892 3.601534 5.789116 41 H 6.503334 4.498079 2.584498 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895569 43 H 7.261588 2.556965 4.498578 5.743262 5.031807 44 H 3.697522 2.321898 6.404438 3.345359 2.051926 45 H 3.620820 3.891052 6.706744 2.572892 2.055825 46 H 4.226010 4.804992 5.412767 2.561886 5.209362 47 H 3.540316 4.577472 6.403790 3.900651 5.932791 48 H 4.648103 3.726061 4.680299 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682900 0.000000 9 N 9.796241 12.006385 7.607506 0.000000 10 C 1.318768 1.356102 6.142723 10.849801 0.000000 11 C 2.201876 1.317602 5.759319 11.722283 2.081982 12 C 2.438211 3.586494 3.289141 9.914996 3.465775 13 C 3.204461 4.416963 2.956864 9.967430 4.226270 14 C 4.645907 5.819165 2.464154 10.010028 5.716709 15 C 5.695407 6.888139 3.133945 10.287114 6.729201 16 C 4.965319 6.461598 1.301107 8.866072 6.183437 17 C 6.448941 8.093908 2.300771 7.744608 7.703669 18 C 5.726578 7.611446 1.376269 6.844333 7.031916 19 C 8.870086 11.088775 6.465766 1.159165 9.978305 20 C 6.204464 8.280973 2.455569 5.378261 7.499945 21 C 7.201194 9.237260 3.728509 4.819446 8.454452 22 C 7.945719 10.063165 4.866931 3.500989 9.153925 23 C 7.816391 10.028636 5.071025 2.586543 8.995745 24 C 6.908062 9.155801 4.228954 3.502546 8.103903 25 C 6.044979 8.246305 2.849688 4.821681 7.312624 26 C 3.639728 4.166818 4.413381 11.320058 4.272182 27 C 4.019896 4.535693 5.173062 11.537782 4.481411 28 C 4.987075 4.958798 6.515460 12.863251 5.143158 29 C 5.577290 5.074910 7.181753 13.920880 5.598540 30 C 5.306209 4.737836 6.659899 13.749193 5.426164 31 C 4.388540 4.271630 5.337402 12.510634 4.783999 32 H 2.094071 2.144406 6.871431 10.871451 1.077299 33 H 3.224688 2.146234 6.090809 12.475503 3.139757 34 H 3.477464 5.394079 1.976847 8.150308 4.720840 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335410 8.952017 3.340207 7.704441 8.568990 37 H 7.587780 9.486899 4.073726 5.620264 8.821235 38 H 8.809283 10.877794 5.824970 3.481227 9.984908 39 H 7.095641 9.354121 4.862769 3.484677 8.225520 40 H 5.515257 7.699753 2.492518 5.633741 6.776269 41 H 3.965558 4.901127 4.926613 10.764118 4.542936 42 H 6.489406 5.761334 8.250322 14.929346 6.365846 43 H 6.061392 5.212351 7.413741 14.637417 6.087050 44 H 3.281491 3.902379 3.765402 10.639928 4.106206 45 H 2.609662 4.194216 2.692439 8.935572 3.808064 46 H 5.622640 7.067059 2.926167 9.532406 6.707714 47 H 6.655159 7.842924 3.442566 10.482133 7.720814 48 H 5.889242 6.796282 4.133905 11.228976 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056518 4.643607 4.773669 3.904012 4.684165 18 C 6.702761 4.262980 4.240913 3.657030 4.327076 19 C 10.731177 8.840029 8.887348 8.883174 9.192001 20 C 7.543049 5.242794 5.253155 4.913395 5.438852 21 C 8.522856 6.303619 6.508276 6.130718 6.727523 22 C 9.478049 7.376854 7.568558 7.321249 7.830975 23 C 9.563512 7.551201 7.590086 7.509487 7.869141 24 C 8.703764 6.694674 6.549640 6.559685 6.806573 25 C 7.658305 5.494580 5.295478 5.201500 5.506333 26 C 3.282514 2.527398 1.516877 2.515965 3.004962 27 C 4.006186 3.633793 2.525196 3.555856 3.570381 28 C 4.588025 4.769668 3.793192 4.696824 4.574577 29 C 4.606999 5.105485 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122991 6.638065 7.567841 33 H 1.077285 2.825529 3.692183 4.707538 5.891277 34 H 4.685745 2.629668 1.919821 2.489254 3.020654 35 H 4.640014 2.755355 2.157844 1.089808 2.154425 36 H 7.922973 5.584526 5.823660 4.937166 5.689671 37 H 8.692471 6.476438 6.810678 6.305113 7.012925 38 H 10.300713 8.246721 8.533935 8.253626 8.808257 39 H 9.012166 7.143620 6.881371 7.027712 7.141149 40 H 7.121623 4.993608 4.564439 4.567916 4.731930 41 H 4.508369 3.890295 2.720843 3.782161 3.658524 42 H 5.430363 6.152464 5.413039 6.115313 6.038827 43 H 4.444122 5.043215 4.676256 5.093723 5.453811 44 H 2.644464 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687292 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192243 5.725321 10.266960 6.739079 27 C 4.829671 7.190753 6.535542 10.546589 7.370391 28 C 6.072751 8.468967 7.879739 11.890321 8.746487 29 C 6.522133 8.910453 8.509881 12.909594 9.522337 30 C 5.827313 8.131684 7.910423 12.690183 9.049160 31 C 4.498134 6.778733 6.559769 11.432954 7.716135 32 H 7.052062 8.484810 7.715517 10.082906 8.017586 33 H 5.477828 7.192279 7.023125 11.447342 8.015554 34 H 2.482998 4.227710 3.217157 7.095504 3.813923 35 H 2.117254 4.258444 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635228 2.666325 3.396783 39 H 6.157504 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029919 2.675849 4.581717 2.143747 41 H 4.850898 7.107888 6.276035 9.815122 6.929836 42 H 7.579456 9.970223 9.581980 13.932389 10.590948 43 H 6.471762 8.679162 8.599748 13.561359 9.809287 44 H 3.046473 4.663588 4.600950 9.540909 5.745927 45 H 2.627861 3.925952 3.451819 7.858051 4.312709 46 H 2.745334 4.785567 4.143149 8.473834 5.016527 47 H 2.699555 4.527732 4.395861 9.378637 5.559747 48 H 3.427597 5.714345 5.376034 10.151438 6.476096 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015682 9.055818 9.006736 7.895911 6.684600 27 C 8.710174 9.624350 9.379923 8.153302 7.059977 28 C 10.087082 11.006004 10.744003 9.499086 8.426175 29 C 10.820709 11.836555 11.702808 10.517657 9.367346 30 C 10.277199 11.386844 11.413547 10.326473 9.094307 31 C 8.920622 10.049482 10.131253 9.093659 7.833716 32 H 8.931009 9.494568 9.221107 8.336513 7.697398 33 H 8.978458 10.029714 10.220487 9.389353 8.261610 34 H 5.155908 6.033413 5.851865 4.713765 3.531407 35 H 6.800915 8.063123 8.378447 7.512700 6.140756 36 H 2.911762 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292178 9.094484 8.717551 7.434481 6.438746 42 H 11.895463 12.902703 12.743291 11.538724 10.407948 43 H 10.986014 12.145942 12.257736 11.220815 9.958769 44 H 6.703888 7.875564 8.210779 7.454154 6.206323 45 H 5.301625 6.350081 6.570033 5.804406 4.638496 46 H 6.367088 7.341737 7.213433 6.059486 4.839773 47 H 6.751956 7.895623 8.041586 7.077754 5.777302 48 H 7.782850 8.869994 8.853418 7.735771 6.466145 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156850 5.156672 5.741451 6.295171 6.289714 33 H 3.372185 4.275065 4.701558 4.417257 3.537063 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235233 8.259377 9.530763 9.937013 9.109775 37 H 8.321547 9.153185 10.512210 11.130719 10.464726 38 H 10.034553 10.649946 12.032423 12.830723 12.332771 39 H 8.115922 8.191260 9.489109 10.602102 10.550868 40 H 5.859777 6.114916 7.462970 8.459448 8.282710 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359913 3.613784 4.719058 5.486408 5.324580 47 H 3.996870 4.613472 5.525063 5.914068 5.448597 48 H 2.664278 3.040384 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744116 0.000000 33 H 2.917114 4.151684 0.000000 34 H 4.416983 5.363591 5.229084 0.000000 35 H 2.800941 7.010843 4.403123 3.497062 0.000000 36 H 7.760232 9.330584 8.029706 5.263600 5.198595 37 H 9.090261 9.370282 9.046088 5.701010 6.825395 38 H 10.980995 10.308116 10.831909 7.062003 8.935435 39 H 9.390419 8.351456 9.764868 4.975074 8.040532 40 H 7.078873 7.175735 7.736557 2.709671 5.586506 41 H 3.358035 5.072398 4.972028 3.152424 4.414309 42 H 3.376654 6.981736 5.190698 6.903741 5.944638 43 H 2.129093 6.970800 3.771647 6.532972 4.526658 44 H 2.967608 5.151717 2.549484 3.531442 2.453361 45 H 4.131515 4.674180 3.711521 2.388707 3.253968 46 H 4.352683 7.436743 6.379503 2.562876 3.053879 47 H 4.501122 8.583168 6.690109 3.850258 2.510663 48 H 3.199862 7.605600 5.764110 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269028 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289723 0.000000 40 H 4.764336 4.284693 4.941952 2.467358 0.000000 41 H 8.181140 8.846394 10.143862 7.368284 5.441925 42 H 10.992162 12.208873 13.901608 11.584580 9.481004 43 H 9.604303 11.088618 13.058011 11.499163 9.193473 44 H 5.524534 6.708746 8.680311 7.995828 5.790258 45 H 4.823584 5.486692 7.197595 6.331300 4.286087 46 H 5.803037 6.808361 8.363381 6.283046 3.964195 47 H 5.430676 6.943130 8.821895 7.489640 5.120686 48 H 6.718788 8.075276 9.859780 7.988863 5.621884 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187959 4.650315 4.327087 47 H 4.724578 6.817900 6.074934 4.769782 4.903834 48 H 3.318901 5.105522 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458415734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060010080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 0.000003555 0.000001098 2 9 0.000002054 0.000002988 0.000001403 3 9 -0.000001258 -0.000000787 -0.000000417 4 8 -0.000000376 -0.000000789 -0.000000267 5 7 0.000002685 -0.000000852 0.000000929 6 7 0.000003011 -0.000002438 -0.000000303 7 7 0.000004664 -0.000001843 0.000000726 8 7 -0.000000922 0.000000647 -0.000000118 9 7 -0.000002981 -0.000005504 -0.000002339 10 6 0.000003940 -0.000002627 0.000000119 11 6 0.000004341 -0.000000752 0.000000279 12 6 0.000002121 0.000000635 0.000000611 13 6 0.000000092 0.000000599 0.000000417 14 6 -0.000000429 0.000002286 0.000000444 15 6 -0.000002462 0.000002322 0.000000140 16 6 -0.000000831 0.000001858 0.000000562 17 6 -0.000000475 0.000002200 0.000000536 18 6 -0.000000929 0.000000844 0.000000021 19 6 -0.000002612 -0.000004433 -0.000001828 20 6 -0.000001445 -0.000000536 -0.000000464 21 6 -0.000001036 -0.000000573 -0.000000312 22 6 -0.000001670 -0.000001751 -0.000000862 23 6 -0.000002067 -0.000003195 -0.000001363 24 6 -0.000002645 -0.000003005 -0.000001745 25 6 -0.000001959 -0.000001928 -0.000001103 26 6 0.000000483 0.000000823 0.000000337 27 6 -0.000000395 -0.000000197 -0.000000033 28 6 -0.000000208 0.000000150 -0.000000365 29 6 0.000000566 0.000001276 0.000000574 30 6 0.000001275 0.000002324 0.000001084 31 6 0.000001142 0.000002155 0.000000676 32 1 0.000004213 -0.000004191 -0.000000234 33 1 0.000004512 0.000000885 0.000001276 34 1 -0.000000841 -0.000000711 -0.000000481 35 1 0.000000037 0.000003114 0.000000925 36 1 -0.000000287 0.000002540 0.000000722 37 1 -0.000000363 0.000000349 0.000000013 38 1 -0.000001172 -0.000001891 -0.000000764 39 1 -0.000003097 -0.000004084 -0.000001942 40 1 -0.000002412 -0.000001803 -0.000001056 41 1 -0.000001138 -0.000001014 -0.000000501 42 1 0.000000585 0.000001450 0.000000542 43 1 0.000002024 0.000003229 0.000001434 44 1 0.000002583 0.000001499 0.000001068 45 1 0.000001883 -0.000000122 0.000000384 46 1 -0.000002945 0.000001320 -0.000000295 47 1 -0.000002896 0.000003454 0.000000335 48 1 -0.000002297 0.000002523 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005504 RMS 0.000001879 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 0.000000065 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= 9.96D-11 DEPred=-2.51D-11 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.60633033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48846 0.51154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24733 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00000 0.00000 3.13358 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22530 0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 -0.87094 D7 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D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.087270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099831 6.702084 2 9 0 -1.709365 11.024750 3.033186 3 9 0 2.316040 9.186774 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070223 5.349721 7 7 0 2.169866 13.016207 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571156 4.011331 12.033616 10 6 0 2.970084 12.136226 4.868181 11 6 0 0.988196 12.440466 4.307641 12 6 0 0.046273 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169794 7.374138 8.069783 18 6 0 -0.875850 7.028293 7.794871 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202991 6.285345 10.081249 22 6 0 0.691513 5.673567 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174767 5.253232 9.071251 25 6 0 1.270557 5.864716 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312077 9.638368 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617434 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028819 12.286895 4.998388 33 1 0 0.053860 12.812395 3.921341 34 1 0 1.008404 7.866705 5.325718 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727067 7.230020 8.978974 37 1 0 -1.115764 6.699133 10.485755 38 1 0 0.474525 5.601358 11.993166 39 1 0 3.099681 4.850713 8.684569 40 1 0 1.485481 5.937171 7.167392 41 1 0 1.940654 8.479202 2.377241 42 1 0 0.521423 10.872243 -0.870345 43 1 0 -1.345849 11.710577 0.596885 44 1 0 -0.908383 10.830182 5.203850 45 1 0 0.195545 9.918131 6.240521 46 1 0 -0.401531 6.452382 3.719463 47 1 0 -2.168102 6.508998 3.625462 48 1 0 -1.191322 7.382895 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380020 3.414396 5.618625 3.009328 0.000000 6 N 6.192354 4.683672 5.747290 3.118034 1.348478 7 N 7.487640 4.518327 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232549 9.015957 10.429884 10 C 7.357281 5.147799 5.797551 4.234682 2.076074 11 C 6.301042 3.302320 5.621488 4.130548 1.343359 12 C 3.965789 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947324 18 C 2.538716 6.272165 8.767034 4.106250 5.462212 19 C 8.172784 11.462224 12.324363 7.987083 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625909 10.863467 6.114803 7.253306 22 C 6.060854 9.842610 11.677599 6.992808 8.189344 23 C 6.749917 10.109854 11.270395 6.778950 8.243017 24 C 6.283564 9.211684 9.961837 5.607201 7.366568 25 C 4.971301 7.901900 9.003830 4.474273 6.315871 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274147 6.195303 6.191481 4.912752 3.114164 33 H 6.218853 2.663354 5.854346 4.667055 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126576 10.551158 6.055243 6.847560 37 H 4.412083 8.637366 11.384240 6.627996 7.490598 38 H 6.755334 10.698775 12.728231 8.018054 9.043285 39 H 7.106302 9.653174 9.809856 5.776401 7.690970 40 H 4.913045 7.292609 7.985895 3.601560 5.789175 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697499 2.321898 6.404438 3.345359 2.051926 45 H 3.620787 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412768 2.561887 5.209360 47 H 3.540343 4.577472 6.403788 3.900652 5.932791 48 H 4.648119 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006415 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586494 3.289153 9.915021 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133932 10.287088 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093890 2.300771 7.744608 7.703641 18 C 5.726566 7.611444 1.376269 6.844333 7.031906 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204462 8.280980 2.455568 5.378261 7.499944 21 C 7.201166 9.237245 3.728508 4.819447 8.454425 22 C 7.945700 10.063159 4.866930 3.500989 9.153908 23 C 7.816403 10.028657 5.071024 2.586543 8.995758 24 C 6.908102 9.155844 4.228953 3.502546 8.103945 25 C 6.045017 8.246343 2.849687 4.821681 7.312662 26 C 3.639743 4.166816 4.413382 11.320059 4.272194 27 C 4.019915 4.535688 5.173060 11.537775 4.481424 28 C 4.987098 4.958796 6.515458 12.863242 5.143177 29 C 5.577313 5.074913 7.181752 13.920877 5.598561 30 C 5.306229 4.737843 6.659900 13.749197 5.426184 31 C 4.388556 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144406 6.871434 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335374 8.951994 3.340207 7.704441 8.568956 37 H 7.587727 9.486862 4.073724 5.620265 8.821183 38 H 8.809249 10.877776 5.824968 3.481228 9.984875 39 H 7.095708 9.354185 4.862769 3.484676 8.225588 40 H 5.515324 7.699813 2.492519 5.633741 6.776334 41 H 3.965574 4.901116 4.926609 10.764106 4.542944 42 H 6.489430 5.761338 8.250321 14.929341 6.365869 43 H 6.061411 5.212363 7.413744 14.637423 6.087071 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067053 2.926149 9.532372 6.707714 47 H 6.655162 7.842922 3.442552 10.482103 7.720816 48 H 5.889251 6.796279 4.133894 11.228949 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773662 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731207 8.840052 8.887352 8.883170 9.191977 20 C 7.543061 5.242805 5.253156 4.913392 5.438839 21 C 8.522851 6.303615 6.508269 6.130715 6.727516 22 C 9.478052 7.376857 7.568553 7.321246 7.830963 23 C 9.563537 7.551221 7.590090 7.509483 7.869119 24 C 8.703807 6.694710 6.549652 6.559682 6.806544 25 C 7.658343 5.494615 5.295491 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633793 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922959 5.584509 5.823652 4.937167 5.689680 37 H 8.692447 6.476416 6.810662 6.305109 7.012925 38 H 10.300706 8.246715 8.533926 8.253622 8.808249 39 H 9.012225 7.143668 6.881390 7.027709 7.141114 40 H 7.121679 4.993658 4.564463 4.567913 4.731894 41 H 4.508352 3.890295 2.720842 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484778 7.715503 10.082921 8.017580 33 H 5.477829 7.192277 7.023135 11.447376 8.015572 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850897 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581978 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561365 9.809290 44 H 3.046475 4.663580 4.600957 9.540937 5.745943 45 H 2.627856 3.925931 3.451819 7.858079 4.312722 46 H 2.745333 4.785570 4.143139 8.473801 5.016507 47 H 2.699556 4.527744 4.395856 9.378608 5.559732 48 H 3.427598 5.714352 5.376028 10.151412 6.476082 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895919 6.684608 27 C 8.710161 9.624338 9.379916 8.153303 7.059979 28 C 10.087070 11.005992 10.743996 9.499085 8.426176 29 C 10.820700 11.836547 11.702805 10.517659 9.367349 30 C 10.277194 11.386840 11.413549 10.326481 9.094315 31 C 8.920618 10.049480 10.131258 9.093670 7.833727 32 H 8.930974 9.494542 9.221115 8.336554 7.697434 33 H 8.978464 10.029727 10.220518 9.389396 8.261649 34 H 5.155895 6.033403 5.851864 4.713773 3.531418 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717540 7.434477 6.438744 42 H 11.895455 12.902694 12.743287 11.538725 10.407950 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703891 7.875574 8.210804 7.454192 6.206358 45 H 5.301619 6.350085 6.570058 5.804449 4.638538 46 H 6.367075 7.341718 7.213403 6.059448 4.839737 47 H 6.751953 7.895613 8.041560 7.077717 5.777267 48 H 7.782842 8.869981 8.853395 7.735742 6.466119 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156691 5.741479 6.295201 6.289741 33 H 3.372164 4.275038 4.701529 4.417230 3.537042 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235227 8.259372 9.530759 9.937010 9.109772 37 H 8.321532 9.153168 10.512194 11.130705 10.464715 38 H 10.034543 10.649930 12.032408 12.830712 12.332764 39 H 8.115936 8.191266 9.489113 10.602109 10.550881 40 H 5.859794 6.114927 7.462978 8.459458 8.282724 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151684 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330543 8.029702 5.263591 5.198598 37 H 9.090251 9.370219 9.046077 5.700990 6.825396 38 H 10.980989 10.308071 10.831914 7.061989 8.935436 39 H 9.390435 8.351528 9.764923 4.975090 8.040533 40 H 7.078891 7.175802 7.736607 2.709699 5.586506 41 H 3.358034 5.072413 4.972002 3.152421 4.414308 42 H 3.376654 6.981769 5.190671 6.903739 5.944638 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549491 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352683 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605609 5.764097 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368287 5.441934 42 H 10.992160 12.208859 13.901596 11.584585 9.481011 43 H 9.604300 11.088610 13.058007 11.499178 9.193488 44 H 5.524522 6.708733 8.680314 7.995875 5.790305 45 H 4.823560 5.486665 7.197589 6.331358 4.286148 46 H 5.803042 6.808356 8.363365 6.283001 3.964148 47 H 5.430692 6.943140 8.821891 7.489593 5.120637 48 H 6.718797 8.075276 9.859770 7.988827 5.621850 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187960 4.650316 4.327084 47 H 4.724577 6.817898 6.074933 4.769784 4.903831 48 H 3.318898 5.105521 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458522777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060117081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3049 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2372 2199. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000013 0.000003402 0.000001002 2 9 0.000002106 0.000002991 0.000001342 3 9 -0.000001128 -0.000000831 -0.000000510 4 8 -0.000000545 -0.000000730 -0.000000330 5 7 0.000002977 -0.000000695 0.000000534 6 7 0.000002910 -0.000002376 -0.000000091 7 7 0.000004722 -0.000001806 0.000000605 8 7 -0.000000958 0.000000704 -0.000000144 9 7 -0.000002938 -0.000005511 -0.000002259 10 6 0.000003996 -0.000002838 0.000000046 11 6 0.000004196 -0.000000512 0.000000769 12 6 0.000002047 0.000000444 0.000000571 13 6 0.000000233 0.000000602 0.000000226 14 6 -0.000000591 0.000002165 0.000000507 15 6 -0.000002372 0.000002373 0.000000168 16 6 -0.000000729 0.000001971 0.000000393 17 6 -0.000000529 0.000002235 0.000000536 18 6 -0.000000968 0.000000766 0.000000114 19 6 -0.000002851 -0.000004287 -0.000002114 20 6 -0.000001367 -0.000000566 -0.000000441 21 6 -0.000001020 -0.000000619 -0.000000339 22 6 -0.000001332 -0.000001922 -0.000000930 23 6 -0.000002105 -0.000003180 -0.000001353 24 6 -0.000002570 -0.000003090 -0.000001350 25 6 -0.000002046 -0.000001852 -0.000001034 26 6 0.000000403 0.000000880 0.000000297 27 6 -0.000000467 -0.000000111 -0.000000065 28 6 -0.000000282 0.000000094 -0.000000055 29 6 0.000000503 0.000001340 0.000000494 30 6 0.000001287 0.000002313 0.000001046 31 6 0.000001220 0.000002060 0.000000898 32 1 0.000004209 -0.000004168 -0.000000264 33 1 0.000004469 0.000000756 0.000001255 34 1 -0.000000806 -0.000000741 -0.000000412 35 1 0.000000077 0.000003133 0.000000948 36 1 -0.000000284 0.000002591 0.000000708 37 1 -0.000000404 0.000000343 0.000000001 38 1 -0.000001174 -0.000001895 -0.000000841 39 1 -0.000003169 -0.000004029 -0.000001927 40 1 -0.000002414 -0.000001769 -0.000001105 41 1 -0.000001113 -0.000001042 -0.000000560 42 1 0.000000569 0.000001464 0.000000534 43 1 0.000002039 0.000003236 0.000001418 44 1 0.000002575 0.000001508 0.000001042 45 1 0.000001880 -0.000000063 0.000000432 46 1 -0.000002981 0.000001304 -0.000000299 47 1 -0.000002945 0.000003400 0.000000321 48 1 -0.000002342 0.000002559 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005511 RMS 0.000001875 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 0.000000036 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= -8.50D-11 DEPred=-2.09D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.03603430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -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 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.251530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901379 8.099793 6.702069 2 9 0 -1.709350 11.024767 3.033207 3 9 0 2.316017 9.186769 -0.080022 4 8 0 1.179726 8.318040 4.482400 5 7 0 1.080751 11.283591 4.984202 6 7 0 2.361093 11.070186 5.349684 7 7 0 2.169886 13.016192 4.216806 8 7 0 -0.477958 7.325382 6.511307 9 7 0 3.571167 4.011388 12.033642 10 6 0 2.970112 12.136192 4.868149 11 6 0 0.988213 12.440460 4.307663 12 6 0 0.046294 10.312465 5.238154 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255448 8.315260 4.392886 15 6 0 -1.255358 7.085055 3.484838 16 6 0 -1.424486 7.891930 5.821390 17 6 0 -2.169811 7.374103 8.069770 18 6 0 -0.875858 7.028282 7.794867 19 6 0 2.817537 4.523295 11.316944 20 6 0 0.070055 6.386976 8.713328 21 6 0 -0.203022 6.285303 10.081242 22 6 0 0.691486 5.673540 10.937462 23 6 0 1.888505 5.153268 10.435217 24 6 0 2.174797 5.253303 9.071274 25 6 0 1.270583 5.864772 8.223014 26 6 0 0.188449 9.632091 2.808211 27 6 0 1.219070 9.180631 1.990386 28 6 0 1.312063 9.638368 0.689182 29 6 0 0.412570 10.539341 0.150882 30 6 0 -0.617432 11.000322 0.958865 31 6 0 -0.707415 10.540694 2.257254 32 1 0 4.028851 12.286848 4.998333 33 1 0 0.053871 12.812404 3.921392 34 1 0 1.008402 7.866687 5.325707 35 1 0 -2.084546 8.968656 4.122052 36 1 0 -2.727089 7.229972 8.978955 37 1 0 -1.115820 6.699046 10.485738 38 1 0 0.474477 5.601298 11.993159 39 1 0 3.099734 4.850828 8.684602 40 1 0 1.485528 5.937259 7.167415 41 1 0 1.940637 8.479183 2.377222 42 1 0 0.521413 10.872264 -0.870339 43 1 0 -1.345841 11.710608 0.596908 44 1 0 -0.908359 10.830173 5.203866 45 1 0 0.195573 9.918110 6.240521 46 1 0 -0.401560 6.452381 3.719443 47 1 0 -2.168131 6.509014 3.625455 48 1 0 -1.191353 7.382910 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841174 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650805 4.215838 4.781374 0.000000 5 N 5.380056 3.414387 5.618621 3.009334 0.000000 6 N 6.192398 4.683656 5.747260 3.118030 1.348478 7 N 7.487673 4.518313 5.757479 4.808699 2.185639 8 N 2.551289 5.224840 7.397072 2.801741 4.519849 9 N 9.329232 12.572954 13.232567 9.015958 10.429847 10 C 7.357322 5.147780 5.797528 4.234686 2.076073 11 C 6.301071 3.302312 5.621508 4.130564 1.343359 12 C 3.965822 2.907138 5.890826 2.415278 1.441416 13 C 3.993313 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436821 3.823410 15 C 3.753619 3.991417 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105958 2.959119 4.298890 17 C 1.712432 6.237495 9.477738 4.997964 5.947351 18 C 2.538716 6.272161 8.767041 4.106256 5.462217 19 C 8.172785 11.462205 12.324380 7.987084 9.424524 20 C 3.975968 7.545804 9.497693 4.781331 6.237365 21 C 4.689596 8.625911 10.863487 6.114822 7.253329 22 C 6.060853 9.842606 11.677621 6.992824 8.189353 23 C 6.749918 10.109838 11.270411 6.778952 8.242991 24 C 6.283566 9.211658 9.961843 5.607187 7.366510 25 C 4.971304 7.901876 9.003832 4.474257 6.315816 26 C 5.201645 2.364701 3.614795 2.347822 2.873776 27 C 6.351871 3.614409 2.343058 2.637374 3.661216 28 C 7.501675 4.067615 1.342959 4.018617 4.605156 29 C 7.736389 3.611922 2.346460 4.927956 4.935722 30 C 6.827436 2.344307 3.601858 4.779091 4.378059 31 C 5.525203 1.356578 4.054270 3.667801 3.344500 32 H 8.274192 6.195282 6.191444 4.912753 3.114164 33 H 6.218873 2.663356 5.854386 4.667075 2.126339 34 H 4.151518 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356682 6.088510 3.347929 4.015138 36 H 2.443599 7.126583 10.551163 6.055255 6.847593 37 H 4.412081 8.637381 11.384267 6.628027 7.490652 38 H 6.755332 10.698778 12.728258 8.018077 9.043312 39 H 7.106305 9.653139 9.809854 5.776374 7.690884 40 H 4.913050 7.292576 7.985886 3.601519 5.789087 41 H 6.503335 4.498079 2.584499 2.244265 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895566 43 H 7.261590 2.556965 4.498578 5.743262 5.031803 44 H 3.697529 2.321899 6.404440 3.345359 2.051926 45 H 3.620832 3.891052 6.706743 2.572891 2.055825 46 H 4.226005 4.804992 5.412766 2.561885 5.209362 47 H 3.540308 4.577473 6.403789 3.900651 5.932791 48 H 4.648099 3.726062 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840778 6.682899 0.000000 9 N 9.796234 12.006374 7.607506 0.000000 10 C 1.318768 1.356101 6.142723 10.849792 0.000000 11 C 2.201876 1.317602 5.759316 11.722272 2.081982 12 C 2.438211 3.586494 3.289137 9.914987 3.465775 13 C 3.204459 4.416964 2.956862 9.967427 4.226269 14 C 4.645906 5.819165 2.464154 10.010029 5.716708 15 C 5.695405 6.888139 3.133947 10.287120 6.729200 16 C 4.965322 6.461599 1.301107 8.866072 6.183439 17 C 6.448952 8.093916 2.300771 7.744609 7.703679 18 C 5.726583 7.611448 1.376270 6.844333 7.031920 19 C 8.870080 11.088766 6.465766 1.159165 9.978298 20 C 6.204466 8.280972 2.455569 5.378261 7.499947 21 C 7.201210 9.237271 3.728510 4.819446 8.454467 22 C 7.945731 10.063172 4.866932 3.500988 9.153937 23 C 7.816387 10.028629 5.071025 2.586543 8.995740 24 C 6.908043 9.155782 4.228954 3.502546 8.103884 25 C 6.044962 8.246287 2.849687 4.821681 7.312607 26 C 3.639723 4.166818 4.413380 11.320056 4.272179 27 C 4.019890 4.535695 5.173062 11.537782 4.481407 28 C 4.987068 4.958799 6.515460 12.863252 5.143153 29 C 5.577283 5.074908 7.181753 13.920880 5.598532 30 C 5.306202 4.737832 6.659898 13.749190 5.426156 31 C 4.388534 4.271627 5.337401 12.510630 4.783994 32 H 2.094071 2.144406 6.871431 10.871444 1.077299 33 H 3.224688 2.146234 6.090806 12.475490 3.139757 34 H 3.477463 5.394081 1.976847 8.150307 4.720840 35 H 5.068255 5.872965 3.315119 10.915807 6.011615 36 H 7.335424 8.952026 3.340207 7.704442 8.569003 37 H 7.587808 9.486923 4.073728 5.620264 8.821264 38 H 8.809302 10.877809 5.824971 3.481227 9.984928 39 H 7.095610 9.354090 4.862768 3.484677 8.225487 40 H 5.515224 7.699723 2.492517 5.633741 6.776236 41 H 3.965553 4.901130 4.926613 10.764120 4.542934 42 H 6.489398 5.761331 8.250322 14.929346 6.365838 43 H 6.061385 5.212346 7.413741 14.637413 6.087042 44 H 3.281491 3.902379 3.765396 10.639917 4.106206 45 H 2.609663 4.194216 2.692435 8.935561 3.808065 46 H 5.622638 7.067060 2.926170 9.532414 6.707713 47 H 6.655157 7.842924 3.442569 10.482141 7.720813 48 H 5.889239 6.796282 4.133908 11.228983 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864385 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056524 4.643613 4.773672 3.904012 4.684162 18 C 6.702762 4.262980 4.240913 3.657030 4.327077 19 C 10.731167 8.840021 8.887345 8.883174 9.192007 20 C 7.543047 5.242791 5.253155 4.913395 5.438855 21 C 8.522864 6.303625 6.508281 6.130719 6.727523 22 C 9.478053 7.376857 7.568561 7.321251 7.830976 23 C 9.563504 7.551194 7.590084 7.509487 7.869146 24 C 8.703746 6.694659 6.549633 6.559685 6.806582 25 C 7.658288 5.494565 5.295471 5.201500 5.506341 26 C 3.282516 2.527398 1.516877 2.515965 3.004962 27 C 4.006189 3.633793 2.525196 3.555856 3.570380 28 C 4.588028 4.769668 3.793192 4.696824 4.574577 29 C 4.607000 5.105484 4.333715 5.071826 5.082257 30 C 3.983282 4.384745 3.832076 4.405578 4.702850 31 C 3.269319 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077285 2.825529 3.692187 4.707539 5.891280 34 H 4.685746 2.629667 1.919820 2.489254 3.020655 35 H 4.640013 2.755356 2.157844 1.089807 2.154425 36 H 7.922980 5.584533 5.823663 4.937166 5.689668 37 H 8.692490 6.476452 6.810687 6.305115 7.012922 38 H 10.300723 8.246728 8.533940 8.253628 8.808257 39 H 9.012138 7.143598 6.881360 7.027712 7.141159 40 H 7.121596 4.993583 4.564425 4.567915 4.731942 41 H 4.508373 3.890295 2.720843 3.782160 3.658523 42 H 5.430364 6.152464 5.413039 6.115313 6.038827 43 H 4.444119 5.043214 4.676256 5.093723 5.453812 44 H 2.644463 1.086535 2.182126 2.665135 4.135381 45 H 3.275128 1.087446 2.157118 2.844001 4.210130 46 H 6.175319 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164362 1.088462 48 H 5.815335 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708829 1.398606 22 C 5.964293 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478765 3.710126 1.397988 26 C 3.835227 6.192245 5.725322 10.266959 6.739079 27 C 4.829671 7.190755 6.535543 10.546590 7.370392 28 C 6.072751 8.468968 7.879740 11.890322 8.746488 29 C 6.522133 8.910455 8.509881 12.909594 9.522338 30 C 5.827313 8.131685 7.910423 12.690181 9.049159 31 C 4.498134 6.778735 6.559769 11.432951 7.716134 32 H 7.052065 8.484822 7.715523 10.082901 8.017589 33 H 5.477828 7.192282 7.023124 11.447331 8.015550 34 H 2.482999 4.227713 3.217159 7.095503 3.813924 35 H 2.117254 4.258444 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598119 2.933465 37 H 4.824353 2.720937 2.721537 4.571225 2.155255 38 H 6.851553 5.052531 4.635228 2.666325 3.396783 39 H 6.157504 5.874780 4.619336 2.667608 3.396989 40 H 3.755091 4.029921 2.675850 4.581717 2.143748 41 H 4.850898 7.107889 6.276037 9.815123 6.929837 42 H 7.579456 9.970224 9.581981 13.932389 10.590949 43 H 6.471762 8.679163 8.599749 13.561356 9.809286 44 H 3.046473 4.663592 4.600948 9.540899 5.745922 45 H 2.627864 3.925960 3.451820 7.858040 4.312706 46 H 2.745334 4.785564 4.143151 8.473841 5.016531 47 H 2.699554 4.527727 4.395862 9.378644 5.559750 48 H 3.427597 5.714343 5.376035 10.151444 6.476098 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015686 9.055821 9.006735 7.895905 6.684594 27 C 8.710179 9.624354 9.379924 8.153299 7.059973 28 C 10.087087 11.006009 10.744004 9.499083 8.426172 29 C 10.820714 11.836559 11.702808 10.517653 9.367342 30 C 10.277203 11.386846 11.413545 10.326468 9.094302 31 C 8.920625 10.049484 10.131251 9.093653 7.833710 32 H 8.931028 9.494583 9.221104 8.336494 7.697381 33 H 8.978463 10.029715 10.220478 9.389335 8.261593 34 H 5.155913 6.033418 5.851865 4.713760 3.531401 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911760 4.236141 5.266603 5.286230 4.291457 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141714 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292184 9.094489 8.717553 7.434478 6.438743 42 H 11.895468 12.902706 12.743291 11.538721 10.407944 43 H 10.986017 12.145944 12.257734 11.220809 9.958763 44 H 6.703890 7.875564 8.210770 7.454139 6.206308 45 H 5.301632 6.350084 6.570024 5.804387 4.638477 46 H 6.367089 7.341740 7.213440 6.059496 4.839783 47 H 6.751954 7.895624 8.041592 7.077766 5.777313 48 H 7.782851 8.869996 8.853423 7.735779 6.466152 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156846 5.156666 5.741443 6.295161 6.289706 33 H 3.372191 4.275073 4.701567 4.417264 3.537068 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235235 8.259378 9.530764 9.937014 9.109777 37 H 8.321556 9.153194 10.512219 11.130727 10.464734 38 H 10.034559 10.649953 12.032430 12.830729 12.332775 39 H 8.115913 8.191253 9.489103 10.602095 10.550858 40 H 5.859766 6.114907 7.462963 8.459440 8.282701 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258359 45 H 3.444214 4.433403 5.669407 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324581 47 H 3.996870 4.613471 5.525062 5.914069 5.448597 48 H 2.664278 3.040383 3.797228 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917118 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800940 7.010841 4.403123 3.497062 0.000000 36 H 7.760234 9.330599 8.029709 5.263604 5.198595 37 H 9.090270 9.370314 9.046102 5.701020 6.825397 38 H 10.980999 10.308140 10.831915 7.062010 8.935436 39 H 9.390408 8.351422 9.764843 4.975064 8.040531 40 H 7.078863 7.175702 7.736532 2.709656 5.586505 41 H 3.358034 5.072394 4.972037 3.152424 4.414308 42 H 3.376654 6.981725 5.190706 6.903741 5.944638 43 H 2.129093 6.970790 3.771650 6.532972 4.526658 44 H 2.967609 5.151717 2.549483 3.531440 2.453362 45 H 4.131515 4.674181 3.711520 2.388705 3.253970 46 H 4.352683 7.436741 6.379506 2.562877 3.053879 47 H 4.501123 8.583167 6.690112 3.850259 2.510663 48 H 3.199863 7.605596 5.764115 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269022 0.000000 38 H 4.689139 2.450798 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764339 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846403 10.143870 7.368278 5.441917 42 H 10.992164 12.208881 13.901614 11.584574 9.480996 43 H 9.604304 11.088626 13.058015 11.499154 9.193464 44 H 5.524539 6.708757 8.680315 7.995806 5.790236 45 H 4.823594 5.486710 7.197603 6.331274 4.286058 46 H 5.803034 6.808359 8.363381 6.283060 3.964211 47 H 5.430670 6.943122 8.821892 7.489657 5.120704 48 H 6.718785 8.075274 9.859781 7.988873 5.621894 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650315 4.327087 47 H 4.724577 6.817900 6.074935 4.769782 4.903835 48 H 3.318899 5.105522 4.706292 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459095167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060689500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2216 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000118 0.000003548 0.000001060 2 9 0.000002030 0.000002996 0.000001414 3 9 -0.000001238 -0.000000795 -0.000000414 4 8 -0.000000427 -0.000000819 -0.000000281 5 7 0.000002622 -0.000000879 0.000000828 6 7 0.000003004 -0.000002405 -0.000000186 7 7 0.000004717 -0.000001819 0.000000647 8 7 -0.000000970 0.000000598 -0.000000010 9 7 -0.000002973 -0.000005523 -0.000002326 10 6 0.000003981 -0.000002641 0.000000096 11 6 0.000004301 -0.000000713 0.000000412 12 6 0.000002071 0.000000574 0.000000603 13 6 0.000000155 0.000000724 0.000000456 14 6 -0.000000439 0.000002234 0.000000415 15 6 -0.000002419 0.000002295 0.000000127 16 6 -0.000000767 0.000001896 0.000000566 17 6 -0.000000340 0.000002194 0.000000540 18 6 -0.000000930 0.000000829 -0.000000006 19 6 -0.000002502 -0.000004497 -0.000001743 20 6 -0.000001442 -0.000000518 -0.000000554 21 6 -0.000001005 -0.000000571 -0.000000347 22 6 -0.000001703 -0.000001727 -0.000000801 23 6 -0.000002175 -0.000003142 -0.000001370 24 6 -0.000002640 -0.000003004 -0.000001868 25 6 -0.000002040 -0.000001900 -0.000001081 26 6 0.000000381 0.000000842 0.000000393 27 6 -0.000000390 -0.000000178 -0.000000064 28 6 -0.000000285 0.000000234 -0.000000411 29 6 0.000000554 0.000001255 0.000000615 30 6 0.000001332 0.000002279 0.000001061 31 6 0.000001242 0.000002111 0.000000642 32 1 0.000004212 -0.000004189 -0.000000234 33 1 0.000004514 0.000000853 0.000001260 34 1 -0.000000828 -0.000000699 -0.000000489 35 1 0.000000026 0.000003122 0.000000929 36 1 -0.000000294 0.000002551 0.000000717 37 1 -0.000000369 0.000000366 0.000000016 38 1 -0.000001148 -0.000001888 -0.000000787 39 1 -0.000003094 -0.000004104 -0.000001928 40 1 -0.000002421 -0.000001815 -0.000001029 41 1 -0.000001104 -0.000001043 -0.000000495 42 1 0.000000577 0.000001439 0.000000580 43 1 0.000002022 0.000003229 0.000001429 44 1 0.000002643 0.000001481 0.000001073 45 1 0.000001877 -0.000000084 0.000000345 46 1 -0.000002972 0.000001331 -0.000000298 47 1 -0.000002920 0.000003441 0.000000333 48 1 -0.000002307 0.000002533 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005523 RMS 0.000001879 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 0.000000071 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= 6.59D-11 DEPred=-1.25D-11 R=-5.27D+00 Trust test=-5.27D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.86637941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29689 0.70311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 -0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000026 0.000004 NO Predicted change in Energy=-3.364766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099820 6.702080 2 9 0 -1.709360 11.024756 3.033193 3 9 0 2.316032 9.186771 -0.080011 4 8 0 1.179731 8.318058 4.482411 5 7 0 1.080735 11.283605 4.984204 6 7 0 2.361072 11.070213 5.349710 7 7 0 2.169872 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571160 4.011348 12.033623 10 6 0 2.970093 12.136216 4.868171 11 6 0 0.988201 12.440464 4.307647 12 6 0 0.046280 10.312477 5.238152 13 6 0 0.063993 9.133618 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255341 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821392 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523263 11.316929 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203002 6.285330 10.081247 22 6 0 0.691504 5.673557 10.937462 23 6 0 1.888502 5.153247 10.435207 24 6 0 2.174777 5.253255 9.071258 25 6 0 1.270566 5.864735 8.223003 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312072 9.638367 0.689187 29 6 0 0.412575 10.539330 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707418 10.540685 2.257246 32 1 0 4.028829 12.286881 4.998372 33 1 0 0.053864 12.812398 3.921355 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084546 8.968647 4.122046 36 1 0 -2.727074 7.230006 8.978969 37 1 0 -1.115783 6.699103 10.485749 38 1 0 0.474509 5.601336 11.993163 39 1 0 3.099698 4.850751 8.684579 40 1 0 1.485496 5.937201 7.167399 41 1 0 1.940648 8.479196 2.377236 42 1 0 0.521420 10.872249 -0.870344 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908375 10.830180 5.203855 45 1 0 0.195554 9.918126 6.240521 46 1 0 -0.401540 6.452382 3.719459 47 1 0 -2.168110 6.509003 3.625460 48 1 0 -1.191330 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380031 3.414393 5.618625 3.009330 0.000000 6 N 6.192367 4.683667 5.747282 3.118033 1.348478 7 N 7.487650 4.518322 5.757474 4.808689 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329232 12.572968 13.232553 9.015957 10.429873 10 C 7.357294 5.147793 5.797545 4.234683 2.076074 11 C 6.301051 3.302317 5.621494 4.130552 1.343359 12 C 3.965799 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753635 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959119 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947332 18 C 2.538716 6.272164 8.767036 4.106252 5.462214 19 C 8.172784 11.462218 12.324368 7.987083 9.424547 20 C 3.975968 7.545810 9.497686 4.781328 6.237372 21 C 4.689597 8.625911 10.863473 6.114809 7.253315 22 C 6.060854 9.842609 11.677606 6.992813 8.189349 23 C 6.749918 10.109849 11.270399 6.778950 8.243010 24 C 6.283564 9.211675 9.961838 5.607195 7.366550 25 C 4.971302 7.901892 9.003830 4.474267 6.315853 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935728 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274160 6.195296 6.191472 4.912752 3.114164 33 H 6.218860 2.663354 5.854358 4.667060 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055247 6.847571 37 H 4.412083 8.637372 11.384249 6.628006 7.490617 38 H 6.755333 10.698777 12.728239 8.018061 9.043296 39 H 7.106303 9.653162 9.809854 5.776392 7.690942 40 H 4.913046 7.292598 7.985891 3.601546 5.789146 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031811 44 H 3.697508 2.321898 6.404439 3.345359 2.051926 45 H 3.620801 3.891052 6.706745 2.572891 2.055824 46 H 4.226018 4.804993 5.412767 2.561886 5.209361 47 H 3.540333 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726064 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796253 12.006403 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849814 0.000000 11 C 2.201876 1.317602 5.759325 11.722303 2.081982 12 C 2.438211 3.586494 3.289149 9.915010 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888137 3.133936 10.287096 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448924 8.093898 2.300771 7.744608 7.703653 18 C 5.726572 7.611446 1.376269 6.844333 7.031911 19 C 8.870096 11.088791 6.465764 1.159165 9.978316 20 C 6.204464 8.280978 2.455568 5.378261 7.499946 21 C 7.201182 9.237255 3.728509 4.819446 8.454440 22 C 7.945711 10.063165 4.866931 3.500989 9.153919 23 C 7.816398 10.028649 5.071024 2.586543 8.995753 24 C 6.908083 9.155824 4.228953 3.502546 8.103926 25 C 6.044999 8.246325 2.849687 4.821681 7.312644 26 C 3.639737 4.166816 4.413382 11.320058 4.272189 27 C 4.019908 4.535690 5.173061 11.537776 4.481419 28 C 4.987089 4.958797 6.515458 12.863244 5.143170 29 C 5.577304 5.074912 7.181752 13.920877 5.598553 30 C 5.306221 4.737840 6.659899 13.749194 5.426176 31 C 4.388550 4.271633 5.337404 12.510637 4.784009 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475526 3.139757 34 H 3.477468 5.394078 1.976846 8.150306 4.720841 35 H 5.068259 5.872969 3.315120 10.915808 6.011620 36 H 7.335389 8.952005 3.340207 7.704441 8.568971 37 H 7.587754 9.486884 4.073725 5.620265 8.821211 38 H 8.809268 10.877789 5.824969 3.481228 9.984894 39 H 7.095676 9.354154 4.862768 3.484676 8.225555 40 H 5.515291 7.699783 2.492518 5.633741 6.776302 41 H 3.965568 4.901120 4.926610 10.764109 4.542942 42 H 6.489421 5.761336 8.250321 14.929341 6.365860 43 H 6.061403 5.212357 7.413743 14.637420 6.087063 44 H 3.281490 3.902381 3.765411 10.639945 4.106206 45 H 2.609658 4.194216 2.692448 8.935590 3.808062 46 H 5.622642 7.067054 2.926154 9.532382 6.707714 47 H 6.655160 7.842922 3.442556 10.482113 7.720815 48 H 5.889247 6.796280 4.133897 11.228957 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643599 4.773665 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327072 19 C 10.731195 8.840043 8.887350 8.883170 9.191985 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522857 6.303619 6.508273 6.130716 6.727517 22 C 9.478054 7.376858 7.568556 7.321247 7.830966 23 C 9.563528 7.551213 7.590088 7.509484 7.869126 24 C 8.703787 6.694693 6.549646 6.559682 6.806555 25 C 7.658326 5.494599 5.295484 5.201497 5.506315 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006176 3.633793 2.525196 3.555856 3.570380 28 C 4.588016 4.769669 3.793192 4.696824 4.574576 29 C 4.606992 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692176 4.707535 5.891272 34 H 4.685743 2.629671 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584517 5.823656 4.937167 5.689676 37 H 8.692464 6.476429 6.810671 6.305112 7.012923 38 H 10.300714 8.246721 8.533931 8.253624 8.808250 39 H 9.012197 7.143645 6.881379 7.027709 7.141126 40 H 7.121651 4.993634 4.564450 4.567913 4.731908 41 H 4.508358 3.890295 2.720843 3.782160 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266960 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370388 28 C 6.072751 8.468965 7.879737 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522336 30 C 5.827313 8.131682 7.910423 12.690184 9.049160 31 C 4.498133 6.778731 6.559769 11.432957 7.716136 32 H 7.052058 8.484791 7.715509 10.082915 8.017583 33 H 5.477829 7.192279 7.023132 11.447363 8.015566 34 H 2.482996 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396988 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107884 6.276031 9.815113 6.929830 42 H 7.579455 9.970221 9.581979 13.932385 10.590946 43 H 6.471761 8.679161 8.599749 13.561362 9.809289 44 H 3.046474 4.663584 4.600955 9.540925 5.745937 45 H 2.627858 3.925940 3.451820 7.858067 4.312718 46 H 2.745333 4.785567 4.143141 8.473811 5.016513 47 H 2.699555 4.527739 4.395857 9.378618 5.559737 48 H 3.427598 5.714349 5.376030 10.151420 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684603 27 C 8.710167 9.624343 9.379918 8.153301 7.059976 28 C 10.087076 11.005998 10.743998 9.499083 8.426174 29 C 10.820705 11.836551 11.702805 10.517656 9.367346 30 C 10.277197 11.386843 11.413548 10.326476 9.094310 31 C 8.920621 10.049482 10.131256 9.093664 7.833721 32 H 8.930992 9.494556 9.221112 8.336534 7.697417 33 H 8.978466 10.029726 10.220506 9.389377 8.261631 34 H 5.155901 6.033408 5.851864 4.713768 3.531412 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717543 7.434476 6.438743 42 H 11.895459 12.902698 12.743288 11.538723 10.407947 43 H 10.986014 12.145943 12.257739 11.220820 9.958773 44 H 6.703892 7.875572 8.210794 7.454175 6.206342 45 H 5.301625 6.350086 6.570048 5.804430 4.638519 46 H 6.367077 7.341723 7.213413 6.059461 4.839749 47 H 6.751952 7.895615 8.041569 7.077731 5.777280 48 H 7.782844 8.869985 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156684 5.741469 6.295190 6.289731 33 H 3.372172 4.275048 4.701540 4.417239 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235230 8.259374 9.530761 9.937011 9.109773 37 H 8.321540 9.153177 10.512202 11.130713 10.464722 38 H 10.034548 10.649937 12.032415 12.830718 12.332768 39 H 8.115928 8.191260 9.489108 10.602103 10.550872 40 H 5.859784 6.114919 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433405 5.669408 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324582 47 H 3.996869 4.613470 5.525060 5.914067 5.448596 48 H 2.664277 3.040381 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917103 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330561 8.029706 5.263595 5.198597 37 H 9.090258 9.370251 9.046088 5.701000 6.825397 38 H 10.980993 10.308095 10.831918 7.061996 8.935436 39 H 9.390426 8.351493 9.764897 4.975081 8.040532 40 H 7.078881 7.175769 7.736582 2.709684 5.586505 41 H 3.358034 5.072408 4.972012 3.152422 4.414308 42 H 3.376654 6.981756 5.190681 6.903740 5.944637 43 H 2.129093 6.970816 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711525 2.388711 3.253967 46 H 4.352684 7.436744 6.379495 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605605 5.764102 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846383 10.143850 7.368282 5.441927 42 H 10.992161 12.208867 13.901602 11.584580 9.481005 43 H 9.604302 11.088616 13.058011 11.499169 9.193479 44 H 5.524528 6.708742 8.680316 7.995853 5.790283 45 H 4.823571 5.486681 7.197595 6.331331 4.286119 46 H 5.803039 6.808355 8.363368 6.283017 3.964166 47 H 5.430685 6.943133 8.821890 7.489612 5.120657 48 H 6.718794 8.075274 9.859772 7.988839 5.621862 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318897 5.105521 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458965846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060560149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000003428 0.000001034 2 9 0.000002051 0.000003016 0.000001381 3 9 -0.000001215 -0.000000793 -0.000000442 4 8 -0.000000529 -0.000000743 -0.000000346 5 7 0.000003076 -0.000000809 0.000000607 6 7 0.000003017 -0.000002301 -0.000000093 7 7 0.000004787 -0.000001799 0.000000597 8 7 -0.000000974 0.000000650 -0.000000002 9 7 -0.000003057 -0.000005434 -0.000002377 10 6 0.000003878 -0.000002954 0.000000081 11 6 0.000004172 -0.000000366 0.000000697 12 6 0.000002002 0.000000430 0.000000580 13 6 0.000000262 0.000000546 0.000000334 14 6 -0.000000580 0.000002135 0.000000443 15 6 -0.000002341 0.000002357 0.000000170 16 6 -0.000000604 0.000001929 0.000000515 17 6 -0.000000467 0.000002223 0.000000545 18 6 -0.000000917 0.000000806 -0.000000080 19 6 -0.000002335 -0.000004635 -0.000001618 20 6 -0.000001386 -0.000000566 -0.000000423 21 6 -0.000001073 -0.000000564 -0.000000474 22 6 -0.000001634 -0.000001784 -0.000000827 23 6 -0.000002236 -0.000003084 -0.000001508 24 6 -0.000002532 -0.000003048 -0.000001695 25 6 -0.000002155 -0.000001795 -0.000001064 26 6 0.000000517 0.000000774 0.000000341 27 6 -0.000000366 -0.000000133 -0.000000202 28 6 -0.000000256 0.000000074 -0.000000054 29 6 0.000000564 0.000001282 0.000000512 30 6 0.000001322 0.000002345 0.000000898 31 6 0.000001080 0.000002172 0.000000917 32 1 0.000004196 -0.000004168 -0.000000270 33 1 0.000004403 0.000000772 0.000001227 34 1 -0.000000833 -0.000000720 -0.000000421 35 1 0.000000037 0.000003179 0.000000926 36 1 -0.000000287 0.000002595 0.000000692 37 1 -0.000000374 0.000000322 0.000000006 38 1 -0.000001152 -0.000001923 -0.000000758 39 1 -0.000003104 -0.000004063 -0.000001908 40 1 -0.000002408 -0.000001777 -0.000001058 41 1 -0.000001141 -0.000001024 -0.000000553 42 1 0.000000559 0.000001466 0.000000550 43 1 0.000002025 0.000003245 0.000001427 44 1 0.000002541 0.000001521 0.000001034 45 1 0.000001879 -0.000000070 0.000000434 46 1 -0.000002988 0.000001316 -0.000000295 47 1 -0.000002963 0.000003401 0.000000328 48 1 -0.000002342 0.000002572 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005434 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000046 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= 2.14D-11 DEPred=-3.36D-11 R=-6.35D-01 Trust test=-6.35D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.40607549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70349 0.29651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 0.00000 1.98554 A40 2.14914 -0.00000 -0.00000 0.00000 -0.00000 2.14914 A41 2.14847 -0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 -0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 0.00000 2.09875 A77 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 -0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 0.00000 2.07442 A82 2.05712 0.00000 -0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14218 -0.00000 -0.00000 0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D2 3.13358 -0.00000 -0.00000 -0.00000 -0.00000 3.13358 D3 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 -0.00000 0.00000 -0.00000 -3.11885 D5 1.22530 0.00000 -0.00000 0.00000 -0.00000 1.22530 D6 -0.87094 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.391217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901371 8.099814 6.702078 2 9 0 -1.709357 11.024760 3.033196 3 9 0 2.316027 9.186768 -0.080014 4 8 0 1.179730 8.318054 4.482409 5 7 0 1.080740 11.283602 4.984203 6 7 0 2.361078 11.070206 5.349703 7 7 0 2.169878 13.016199 4.216801 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571163 4.011357 12.033627 10 6 0 2.970099 12.136209 4.868165 11 6 0 0.988206 12.440463 4.307649 12 6 0 0.046283 10.312475 5.238153 13 6 0 0.063994 9.133617 4.235429 14 6 0 -1.255445 8.315260 4.392888 15 6 0 -1.255346 7.085052 3.484844 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169803 7.374121 8.069778 18 6 0 -0.875854 7.028288 7.794869 19 6 0 2.817534 4.523271 11.316933 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203009 6.285318 10.081245 22 6 0 0.691497 5.673547 10.937462 23 6 0 1.888503 5.153252 10.435210 24 6 0 2.174784 5.253272 9.071262 25 6 0 1.270572 5.864749 8.223006 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219075 9.180633 1.990392 28 6 0 1.312069 9.638366 0.689185 29 6 0 0.412573 10.539331 0.150879 30 6 0 -0.617433 11.000311 0.958858 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028836 12.286872 4.998361 33 1 0 0.053868 12.812400 3.921362 34 1 0 1.008402 7.866698 5.325714 35 1 0 -2.084546 8.968650 4.122049 36 1 0 -2.727078 7.229996 8.978966 37 1 0 -1.115797 6.699080 10.485745 38 1 0 0.474496 5.601317 11.993161 39 1 0 3.099712 4.850779 8.684586 40 1 0 1.485508 5.937224 7.167405 41 1 0 1.940644 8.479191 2.377233 42 1 0 0.521418 10.872251 -0.870343 43 1 0 -1.345845 11.710592 0.596895 44 1 0 -0.908371 10.830180 5.203858 45 1 0 0.195559 9.918123 6.240521 46 1 0 -0.401546 6.452382 3.719456 47 1 0 -2.168116 6.509007 3.625460 48 1 0 -1.191337 7.382902 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650801 4.215839 4.781374 0.000000 5 N 5.380039 3.414391 5.618624 3.009331 0.000000 6 N 6.192376 4.683664 5.747277 3.118032 1.348478 7 N 7.487658 4.518320 5.757475 4.808691 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519856 9 N 9.329233 12.572965 13.232556 9.015957 10.429867 10 C 7.357302 5.147790 5.797541 4.234683 2.076074 11 C 6.301058 3.302316 5.621496 4.130554 1.343359 12 C 3.965806 2.907139 5.890827 2.415277 1.441415 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753630 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959119 4.298888 17 C 1.712432 6.237493 9.477735 4.997958 5.947339 18 C 2.538716 6.272164 8.767036 4.106253 5.462216 19 C 8.172785 11.462216 12.324370 7.987083 9.424542 20 C 3.975968 7.545810 9.497687 4.781329 6.237371 21 C 4.689597 8.625913 10.863477 6.114814 7.253323 22 C 6.060853 9.842611 11.677610 6.992817 8.189354 23 C 6.749918 10.109847 11.270401 6.778950 8.243006 24 C 6.283565 9.211670 9.961837 5.607191 7.366537 25 C 4.971303 7.901887 9.003828 4.474262 6.315841 26 C 5.201641 2.364701 3.614795 2.347822 2.873778 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736387 3.611922 2.346460 4.927956 4.935727 30 C 6.827433 2.344307 3.601858 4.779091 4.378065 31 C 5.525199 1.356578 4.054270 3.667802 3.344505 32 H 8.274169 6.195293 6.191465 4.912751 3.114164 33 H 6.218866 2.663355 5.854364 4.667063 2.126340 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126581 10.551160 6.055249 6.847578 37 H 4.412082 8.637379 11.384255 6.628014 7.490633 38 H 6.755333 10.698781 12.728245 8.018067 9.043306 39 H 7.106304 9.653154 9.809850 5.776384 7.690922 40 H 4.913047 7.292590 7.985886 3.601535 5.789125 41 H 6.503333 4.498079 2.584499 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895571 43 H 7.261587 2.556965 4.498578 5.743262 5.031810 44 H 3.697515 2.321898 6.404439 3.345359 2.051926 45 H 3.620810 3.891052 6.706745 2.572891 2.055824 46 H 4.226014 4.804993 5.412766 2.561886 5.209361 47 H 3.540326 4.577473 6.403787 3.900652 5.932791 48 H 4.648110 3.726063 4.680294 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682904 0.000000 9 N 9.796249 12.006396 7.607506 0.000000 10 C 1.318768 1.356101 6.142726 10.849809 0.000000 11 C 2.201876 1.317602 5.759323 11.722296 2.081982 12 C 2.438211 3.586494 3.289146 9.915005 3.465775 13 C 3.204463 4.416961 2.956865 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716709 15 C 5.695408 6.888137 3.133939 10.287102 6.729202 16 C 4.965318 6.461597 1.301107 8.866072 6.183435 17 C 6.448932 8.093905 2.300771 7.744609 7.703661 18 C 5.726575 7.611448 1.376269 6.844333 7.031914 19 C 8.870092 11.088785 6.465765 1.159165 9.978312 20 C 6.204465 8.280978 2.455568 5.378261 7.499947 21 C 7.201193 9.237265 3.728509 4.819447 8.454451 22 C 7.945720 10.063172 4.866931 3.500989 9.153928 23 C 7.816396 10.028645 5.071025 2.586543 8.995751 24 C 6.908070 9.155810 4.228953 3.502546 8.103911 25 C 6.044986 8.246312 2.849687 4.821681 7.312631 26 C 3.639734 4.166816 4.413381 11.320057 4.272187 27 C 4.019904 4.535690 5.173061 11.537777 4.481416 28 C 4.987085 4.958797 6.515459 12.863246 5.143166 29 C 5.577299 5.074910 7.181752 13.920877 5.598548 30 C 5.306217 4.737837 6.659899 13.749194 5.426171 31 C 4.388546 4.271631 5.337403 12.510636 4.784005 32 H 2.094071 2.144406 6.871432 10.871457 1.077299 33 H 3.224689 2.146233 6.090815 12.475518 3.139757 34 H 3.477466 5.394078 1.976846 8.150306 4.720840 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335400 8.952013 3.340207 7.704442 8.568981 37 H 7.587775 9.486903 4.073727 5.620265 8.821232 38 H 8.809283 10.877801 5.824970 3.481229 9.984909 39 H 7.095653 9.354131 4.862768 3.484677 8.225531 40 H 5.515267 7.699761 2.492517 5.633741 6.776277 41 H 3.965565 4.901122 4.926610 10.764111 4.542940 42 H 6.489416 5.761334 8.250321 14.929342 6.365855 43 H 6.061399 5.212354 7.413742 14.637419 6.087058 44 H 3.281490 3.902381 3.765408 10.639940 4.106206 45 H 2.609659 4.194217 2.692445 8.935584 3.808062 46 H 5.622641 7.067055 2.926158 9.532390 6.707713 47 H 6.655159 7.842922 3.442559 10.482120 7.720814 48 H 5.889245 6.796279 4.133900 11.228963 6.768181 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056518 4.643604 4.773668 3.904012 4.684166 18 C 6.702765 4.262983 4.240913 3.657030 4.327072 19 C 10.731190 8.840039 8.887349 8.883172 9.191990 20 C 7.543057 5.242800 5.253156 4.913393 5.438845 21 C 8.522864 6.303625 6.508276 6.130717 6.727518 22 C 9.478059 7.376861 7.568559 7.321248 7.830967 23 C 9.563523 7.551209 7.590087 7.509485 7.869131 24 C 8.703774 6.694683 6.549641 6.559683 6.806561 25 C 7.658313 5.494588 5.295479 5.201498 5.506322 26 C 3.282508 2.527399 1.516877 2.515965 3.004962 27 C 4.006178 3.633794 2.525196 3.555855 3.570379 28 C 4.588018 4.769669 3.793192 4.696824 4.574575 29 C 4.606993 5.105485 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122993 6.638066 7.567842 33 H 1.077285 2.825530 3.692179 4.707536 5.891273 34 H 4.685743 2.629670 1.919821 2.489252 3.020650 35 H 4.640014 2.755356 2.157844 1.089808 2.154425 36 H 7.922973 5.584523 5.823658 4.937166 5.689673 37 H 8.692478 6.476441 6.810678 6.305113 7.012921 38 H 10.300723 8.246727 8.533936 8.253625 8.808250 39 H 9.012177 7.143630 6.881372 7.027709 7.141135 40 H 7.121631 4.993616 4.564440 4.567913 4.731918 41 H 4.508360 3.890295 2.720843 3.782159 3.658522 42 H 5.430357 6.152465 5.413039 6.115312 6.038826 43 H 4.444119 5.043216 4.676256 5.093723 5.453812 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210128 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725321 10.266960 6.739079 27 C 4.829671 7.190752 6.535540 10.546585 7.370388 28 C 6.072751 8.468966 7.879737 11.890317 8.746484 29 C 6.522132 8.910453 8.509880 12.909592 9.522336 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559770 11.432956 7.716136 32 H 7.052060 8.484800 7.715513 10.082911 8.017585 33 H 5.477829 7.192283 7.023132 11.447357 8.015564 34 H 2.482996 4.227707 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143748 41 H 4.850897 7.107885 6.276032 9.815115 6.929831 42 H 7.579456 9.970222 9.581979 13.932386 10.590947 43 H 6.471762 8.679162 8.599750 13.561361 9.809288 44 H 3.046475 4.663588 4.600954 9.540920 5.745935 45 H 2.627860 3.925947 3.451821 7.858062 4.312716 46 H 2.745333 4.785565 4.143143 8.473818 5.016516 47 H 2.699555 4.527734 4.395858 9.378625 5.559739 48 H 3.427598 5.714347 5.376030 10.151426 6.476089 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015682 9.055818 9.006736 7.895910 6.684599 27 C 8.710171 9.624347 9.379919 8.153298 7.059973 28 C 10.087080 11.006001 10.743999 9.499081 8.426171 29 C 10.820708 11.836554 11.702806 10.517654 9.367343 30 C 10.277201 11.386845 11.413547 10.326473 9.094307 31 C 8.920624 10.049484 10.131255 9.093660 7.833717 32 H 8.931006 9.494567 9.221110 8.336519 7.697403 33 H 8.978471 10.029728 10.220501 9.389365 8.261620 34 H 5.155905 6.033411 5.851864 4.713765 3.531407 35 H 6.800917 8.063124 8.378448 7.512699 6.140755 36 H 2.911762 4.236142 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717545 7.434475 6.438740 42 H 11.895462 12.902701 12.743288 11.538720 10.407944 43 H 10.986017 12.145945 12.257738 11.220816 9.958770 44 H 6.703895 7.875573 8.210789 7.454164 6.206332 45 H 5.301631 6.350089 6.570043 5.804417 4.638506 46 H 6.367078 7.341725 7.213419 6.059470 4.839758 47 H 6.751950 7.895615 8.041574 7.077741 5.777289 48 H 7.782845 8.869987 8.853407 7.735759 6.466134 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156680 5.741463 6.295183 6.289725 33 H 3.372176 4.275053 4.701545 4.417244 3.537053 34 H 3.182256 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235232 8.259375 9.530762 9.937013 9.109775 37 H 8.321547 9.153183 10.512208 11.130719 10.464728 38 H 10.034553 10.649943 12.032421 12.830723 12.332773 39 H 8.115921 8.191255 9.489103 10.602098 10.550866 40 H 5.859776 6.114913 7.462966 8.459445 8.282709 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894400 4.192063 5.170401 5.230877 4.258358 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613783 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525060 5.914067 5.448596 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744124 0.000000 33 H 2.917106 4.151683 0.000000 34 H 4.416984 5.363592 5.229083 0.000000 35 H 2.800940 7.010845 4.403123 3.497061 0.000000 36 H 7.760232 9.330572 8.029710 5.263597 5.198597 37 H 9.090264 9.370275 9.046100 5.701007 6.825398 38 H 10.980997 10.308113 10.831924 7.062001 8.935437 39 H 9.390419 8.351467 9.764879 4.975074 8.040531 40 H 7.078873 7.175743 7.736564 2.709673 5.586504 41 H 3.358035 5.072404 4.972017 3.152422 4.414307 42 H 3.376654 6.981749 5.190686 6.903740 5.944637 43 H 2.129093 6.970810 3.771638 6.532972 4.526658 44 H 2.967608 5.151717 2.549489 3.531444 2.453363 45 H 4.131516 4.674178 3.711524 2.388709 3.253967 46 H 4.352683 7.436743 6.379497 2.562871 3.053879 47 H 4.501122 8.583169 6.690107 3.850254 2.510663 48 H 3.199863 7.605602 5.764105 3.660768 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289724 0.000000 40 H 4.764336 4.284693 4.941953 2.467358 0.000000 41 H 8.181137 8.846390 10.143856 7.368278 5.441921 42 H 10.992162 12.208873 13.901607 11.584575 9.481000 43 H 9.604304 11.088622 13.058015 11.499163 9.193473 44 H 5.524533 6.708752 8.680321 7.995838 5.790267 45 H 4.823579 5.486695 7.197602 6.331313 4.286098 46 H 5.803036 6.808354 8.363370 6.283029 3.964179 47 H 5.430680 6.943127 8.821888 7.489625 5.120672 48 H 6.718791 8.075273 9.859773 7.988848 5.621870 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375703 6.438428 6.187961 4.650315 4.327085 47 H 4.724575 6.817898 6.074934 4.769783 4.903833 48 H 3.318896 5.105520 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458415271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060009580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3077 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003445 0.000000987 2 9 0.000002097 0.000002987 0.000001348 3 9 -0.000001105 -0.000000840 -0.000000512 4 8 -0.000000562 -0.000000737 -0.000000322 5 7 0.000002872 -0.000000720 0.000000523 6 7 0.000002855 -0.000002350 -0.000000031 7 7 0.000004741 -0.000001789 0.000000559 8 7 -0.000001045 0.000000662 -0.000000053 9 7 -0.000002948 -0.000005521 -0.000002274 10 6 0.000004048 -0.000002796 0.000000032 11 6 0.000004210 -0.000000583 0.000000793 12 6 0.000002059 0.000000440 0.000000562 13 6 0.000000245 0.000000688 0.000000251 14 6 -0.000000589 0.000002161 0.000000474 15 6 -0.000002365 0.000002355 0.000000158 16 6 -0.000000663 0.000001957 0.000000385 17 6 -0.000000418 0.000002214 0.000000574 18 6 -0.000000917 0.000000764 0.000000055 19 6 -0.000002697 -0.000004378 -0.000001971 20 6 -0.000001380 -0.000000556 -0.000000483 21 6 -0.000000977 -0.000000600 -0.000000410 22 6 -0.000001430 -0.000001862 -0.000000861 23 6 -0.000002221 -0.000003120 -0.000001395 24 6 -0.000002574 -0.000003088 -0.000001533 25 6 -0.000002135 -0.000001835 -0.000001006 26 6 0.000000295 0.000000927 0.000000341 27 6 -0.000000473 -0.000000105 -0.000000040 28 6 -0.000000330 0.000000171 -0.000000151 29 6 0.000000474 0.000001339 0.000000546 30 6 0.000001320 0.000002263 0.000001082 31 6 0.000001317 0.000002011 0.000000808 32 1 0.000004215 -0.000004161 -0.000000249 33 1 0.000004496 0.000000738 0.000001247 34 1 -0.000000795 -0.000000747 -0.000000422 35 1 0.000000071 0.000003126 0.000000952 36 1 -0.000000294 0.000002599 0.000000714 37 1 -0.000000390 0.000000370 0.000000019 38 1 -0.000001140 -0.000001883 -0.000000833 39 1 -0.000003154 -0.000004075 -0.000001912 40 1 -0.000002416 -0.000001799 -0.000001076 41 1 -0.000001080 -0.000001063 -0.000000540 42 1 0.000000567 0.000001454 0.000000556 43 1 0.000002041 0.000003223 0.000001418 44 1 0.000002616 0.000001492 0.000001050 45 1 0.000001875 -0.000000046 0.000000398 46 1 -0.000002988 0.000001309 -0.000000299 47 1 -0.000002948 0.000003402 0.000000322 48 1 -0.000002342 0.000002559 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005521 RMS 0.000001875 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 0.000000031 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= -6.87D-11 DEPred=-5.39D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.08235475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.709688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099859 6.702095 2 9 0 -1.709374 11.024739 3.033174 3 9 0 2.316054 9.186774 -0.079995 4 8 0 1.179737 8.318081 4.482427 5 7 0 1.080713 11.283624 4.984207 6 7 0 2.361044 11.070249 5.349744 7 7 0 2.169852 13.016217 4.216798 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571150 4.011293 12.033597 10 6 0 2.970066 12.136250 4.868201 11 6 0 0.988185 12.440469 4.307625 12 6 0 0.046260 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315257 4.392888 15 6 0 -1.255316 7.085041 3.484854 16 6 0 -1.424480 7.891941 5.821395 17 6 0 -2.169784 7.374163 8.069793 18 6 0 -0.875846 7.028301 7.794874 19 6 0 2.817524 4.523221 11.316909 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202973 6.285369 10.081253 22 6 0 0.691529 5.673582 10.937463 23 6 0 1.888498 5.153219 10.435193 24 6 0 2.174748 5.253188 9.071236 25 6 0 1.270541 5.864682 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180642 1.990403 28 6 0 1.312086 9.638366 0.689193 29 6 0 0.412582 10.539316 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028798 12.286926 4.998422 33 1 0 0.053853 12.812390 3.921308 34 1 0 1.008405 7.866717 5.325726 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727053 7.230052 8.978988 37 1 0 -1.115730 6.699185 10.485765 38 1 0 0.474554 5.601392 11.993170 39 1 0 3.099647 4.850643 8.684546 40 1 0 1.485451 5.937118 7.167377 41 1 0 1.940664 8.479213 2.377255 42 1 0 0.521429 10.872229 -0.870349 43 1 0 -1.345855 11.710558 0.596870 44 1 0 -0.908398 10.830189 5.203841 45 1 0 0.195529 9.918146 6.240521 46 1 0 -0.401511 6.452382 3.719480 47 1 0 -2.168082 6.508988 3.625466 48 1 0 -1.191298 7.382883 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379995 3.414401 5.618629 3.009325 0.000000 6 N 6.192325 4.683681 5.747310 3.118036 1.348478 7 N 7.487617 4.518334 5.757468 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801743 4.519870 9 N 9.329232 12.572986 13.232535 9.015955 10.429908 10 C 7.357254 5.147809 5.797567 4.234679 2.076074 11 C 6.301023 3.302323 5.621475 4.130536 1.343359 12 C 3.965767 2.907140 5.890829 2.415276 1.441415 13 C 3.993291 2.857719 4.868011 1.403926 2.493365 14 C 2.843918 3.065318 5.789800 2.436823 3.823410 15 C 3.753656 3.991417 5.466271 2.906032 5.033209 16 C 1.732055 4.203543 7.105955 2.959118 4.298883 17 C 1.712432 6.237485 9.477730 4.997947 5.947307 18 C 2.538716 6.272166 8.767029 4.106246 5.462210 19 C 8.172784 11.462234 12.324351 7.987081 9.424579 20 C 3.975968 7.545818 9.497676 4.781323 6.237381 21 C 4.689598 8.625909 10.863453 6.114790 7.253295 22 C 6.060854 9.842612 11.677585 6.992797 8.189340 23 C 6.749917 10.109863 11.270384 6.778947 8.243035 24 C 6.283562 9.211699 9.961832 5.607208 7.366605 25 C 4.971300 7.901914 9.003827 4.474282 6.315906 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935736 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274117 6.195315 6.191507 4.912751 3.114164 33 H 6.218840 2.663352 5.854320 4.667042 2.126340 34 H 4.151500 4.755546 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126572 10.551155 6.055235 6.847540 37 H 4.412085 8.637358 11.384224 6.627976 7.490567 38 H 6.755335 10.698774 12.728213 8.018039 9.043271 39 H 7.106301 9.653194 9.809854 5.776417 7.691024 40 H 4.913042 7.292629 7.985899 3.601584 5.789229 41 H 6.503328 4.498079 2.584500 2.244264 3.924340 42 H 8.760330 4.498581 2.585748 5.967349 5.895581 43 H 7.261577 2.556965 4.498578 5.743262 5.031822 44 H 3.697477 2.321898 6.404438 3.345359 2.051927 45 H 3.620759 3.891051 6.706748 2.572891 2.055823 46 H 4.226035 4.804994 5.412770 2.561888 5.209359 47 H 3.540368 4.577471 6.403785 3.900653 5.932790 48 H 4.648135 3.726066 4.680290 3.266277 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682915 0.000000 9 N 9.796280 12.006442 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849844 0.000000 11 C 2.201876 1.317602 5.759338 11.722344 2.081982 12 C 2.438211 3.586493 3.289164 9.915042 3.465775 13 C 3.204472 4.416955 2.956871 9.967438 4.226275 14 C 4.645912 5.819163 2.464150 10.010019 5.716712 15 C 5.695416 6.888133 3.133920 10.287064 6.729206 16 C 4.965309 6.461592 1.301107 8.866069 6.183427 17 C 6.448886 8.093874 2.300771 7.744608 7.703618 18 C 5.726557 7.611442 1.376269 6.844332 7.031898 19 C 8.870119 11.088825 6.465763 1.159165 9.978342 20 C 6.204461 8.280987 2.455567 5.378260 7.499945 21 C 7.201142 9.237232 3.728506 4.819447 8.454401 22 C 7.945684 10.063154 4.866928 3.500990 9.153893 23 C 7.816414 10.028676 5.071022 2.586543 8.995772 24 C 6.908140 9.155884 4.228953 3.502546 8.103985 25 C 6.045052 8.246379 2.849687 4.821680 7.312697 26 C 3.639756 4.166814 4.413383 11.320060 4.272203 27 C 4.019931 4.535683 5.173058 11.537768 4.481435 28 C 4.987117 4.958794 6.515456 12.863235 5.143192 29 C 5.577332 5.074916 7.181751 13.920873 5.598579 30 C 5.306246 4.737849 6.659901 13.749199 5.426201 31 C 4.388570 4.271641 5.337407 12.510645 4.784029 32 H 2.094071 2.144407 6.871437 10.871487 1.077299 33 H 3.224688 2.146232 6.090833 12.475573 3.139757 34 H 3.477474 5.394074 1.976846 8.150306 4.720842 35 H 5.068265 5.872972 3.315121 10.915809 6.011626 36 H 7.335343 8.951975 3.340207 7.704441 8.568927 37 H 7.587679 9.486828 4.073721 5.620266 8.821136 38 H 8.809220 10.877759 5.824967 3.481229 9.984845 39 H 7.095769 9.354245 4.862769 3.484675 8.225652 40 H 5.515387 7.699868 2.492520 5.633741 6.776395 41 H 3.965587 4.901108 4.926605 10.764094 4.542951 42 H 6.489450 5.761341 8.250319 14.929335 6.365888 43 H 6.061428 5.212372 7.413745 14.637429 6.087089 44 H 3.281488 3.902384 3.765430 10.639983 4.106206 45 H 2.609652 4.194217 2.692466 8.935628 3.808058 46 H 5.622647 7.067048 2.926131 9.532339 6.707715 47 H 6.655165 7.842919 3.442539 10.482076 7.720818 48 H 5.889257 6.796276 4.133883 11.228922 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056496 4.643580 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327064 19 C 10.731233 8.840072 8.887356 8.883165 9.191955 20 C 7.543072 5.242814 5.253157 4.913390 5.438826 21 C 8.522846 6.303609 6.508261 6.130712 6.727509 22 C 9.478054 7.376858 7.568549 7.321242 7.830951 23 C 9.563559 7.551238 7.590093 7.509479 7.869099 24 C 8.703845 6.694741 6.549663 6.559678 6.806517 25 C 7.658378 5.494646 5.295503 5.201494 5.506281 26 C 3.282495 2.527400 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570379 28 C 4.588000 4.769671 3.793193 4.696823 4.574575 29 C 4.606981 5.105487 4.333715 5.071824 5.082255 30 C 3.983275 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123000 6.638070 7.567850 33 H 1.077284 2.825530 3.692163 4.707530 5.891260 34 H 4.685739 2.629678 1.919822 2.489249 3.020639 35 H 4.640016 2.755357 2.157845 1.089807 2.154425 36 H 7.922946 5.584494 5.823646 4.937168 5.689687 37 H 8.692423 6.476394 6.810647 6.305106 7.012926 38 H 10.300699 8.246709 8.533917 8.253619 8.808241 39 H 9.012279 7.143711 6.881408 7.027706 7.141081 40 H 7.121730 4.993705 4.564484 4.567910 4.731861 41 H 4.508337 3.890295 2.720842 3.782159 3.658521 42 H 5.430346 6.152467 5.413039 6.115311 6.038825 43 H 4.444121 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829669 7.190745 6.535534 10.546577 7.370381 28 C 6.072750 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909588 9.522332 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559769 11.432965 7.716139 32 H 7.052051 8.484750 7.715491 10.082935 8.017576 33 H 5.477830 7.192274 7.023143 11.447407 8.015588 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117256 4.258448 4.326150 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720946 2.721536 4.571227 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970218 9.581975 13.932380 10.590942 43 H 6.471760 8.679157 8.599749 13.561370 9.809292 44 H 3.046476 4.663571 4.600963 9.540961 5.745956 45 H 2.627851 3.925913 3.451819 7.858103 4.312734 46 H 2.745330 4.785571 4.143128 8.473770 5.016487 47 H 2.699557 4.527756 4.395852 9.378584 5.559720 48 H 3.427598 5.714357 5.376023 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006737 7.895926 6.684616 27 C 8.710150 9.624327 9.379911 8.153304 7.059981 28 C 10.087060 11.005982 10.743989 9.499084 8.426177 29 C 10.820692 11.836539 11.702802 10.517662 9.367352 30 C 10.277189 11.386837 11.413551 10.326488 9.094322 31 C 8.920614 10.049478 10.131262 9.093680 7.833737 32 H 8.930943 9.494519 9.221124 8.336593 7.697468 33 H 8.978468 10.029738 10.220544 9.389434 8.261684 34 H 5.155883 6.033394 5.851862 4.713781 3.531427 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292148 9.094452 8.717530 7.434474 6.438743 42 H 11.895446 12.902686 12.743282 11.538726 10.407951 43 H 10.986008 12.145940 12.257746 11.220835 9.958787 44 H 6.703891 7.875581 8.210825 7.454224 6.206389 45 H 5.301612 6.350087 6.570079 5.804488 4.638576 46 H 6.367061 7.341699 7.213375 6.059411 4.839702 47 H 6.751951 7.895605 8.041538 7.077684 5.777235 48 H 7.782835 8.869968 8.853373 7.735714 6.466094 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156878 5.156708 5.741502 6.295226 6.289763 33 H 3.372146 4.275015 4.701504 4.417207 3.537024 34 H 3.182256 3.590984 4.972766 5.854645 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035570 36 H 7.235223 8.259367 9.530756 9.937007 9.109769 37 H 8.321518 9.153152 10.512178 11.130692 10.464704 38 H 10.034533 10.649916 12.032394 12.830701 12.332757 39 H 8.115949 8.191272 9.489116 10.602116 10.550893 40 H 5.859810 6.114937 7.462986 8.459467 8.282737 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613787 4.719062 5.486412 5.324584 47 H 3.996868 4.613468 5.525058 5.914064 5.448593 48 H 2.664276 3.040378 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363595 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330509 8.029699 5.263583 5.198601 37 H 9.090240 9.370163 9.046066 5.700972 6.825396 38 H 10.980984 10.308031 10.831918 7.061976 8.935437 39 H 9.390451 8.351595 9.764974 4.975105 8.040534 40 H 7.078907 7.175865 7.736653 2.709724 5.586506 41 H 3.358034 5.072426 4.971979 3.152418 4.414307 42 H 3.376654 6.981797 5.190648 6.903738 5.944636 43 H 2.129093 6.970850 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531451 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253964 46 H 4.352686 7.436749 6.379482 2.562856 3.053879 47 H 4.501119 8.583175 6.690097 3.850244 2.510662 48 H 3.199864 7.605615 5.764087 3.660755 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941954 2.467359 0.000000 41 H 8.181128 8.846354 10.143824 7.368289 5.441942 42 H 10.992158 12.208846 13.901584 11.584590 9.481018 43 H 9.604298 11.088601 13.058003 11.499192 9.193501 44 H 5.524511 6.708718 8.680314 7.995917 5.790348 45 H 4.823539 5.486639 7.197582 6.331409 4.286204 46 H 5.803045 6.808350 8.363350 6.282958 3.964103 47 H 5.430707 6.943149 8.821889 7.489550 5.120592 48 H 6.718806 8.075275 9.859761 7.988792 5.621817 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187963 4.650317 4.327080 47 H 4.724575 6.817895 6.074931 4.769785 4.903828 48 H 3.318892 5.105519 4.706293 4.427601 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459101763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060696018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3197 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2245 2092. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000062 0.000003297 0.000000921 2 9 0.000002079 0.000003028 0.000001323 3 9 -0.000001034 -0.000000853 -0.000000559 4 8 -0.000000729 -0.000000657 -0.000000405 5 7 0.000003415 -0.000000633 0.000000112 6 7 0.000002818 -0.000002213 0.000000209 7 7 0.000004880 -0.000001752 0.000000417 8 7 -0.000001086 0.000000681 -0.000000021 9 7 -0.000003018 -0.000005452 -0.000002303 10 6 0.000003998 -0.000003163 0.000000027 11 6 0.000003952 -0.000000205 0.000001262 12 6 0.000001946 0.000000218 0.000000538 13 6 0.000000432 0.000000602 0.000000109 14 6 -0.000000763 0.000002003 0.000000536 15 6 -0.000002257 0.000002407 0.000000182 16 6 -0.000000423 0.000002019 0.000000358 17 6 -0.000000480 0.000002246 0.000000567 18 6 -0.000000930 0.000000740 -0.000000012 19 6 -0.000002535 -0.000004507 -0.000001868 20 6 -0.000001295 -0.000000582 -0.000000444 21 6 -0.000001040 -0.000000604 -0.000000504 22 6 -0.000001301 -0.000001932 -0.000000874 23 6 -0.000002312 -0.000003055 -0.000001502 24 6 -0.000002452 -0.000003155 -0.000001337 25 6 -0.000002282 -0.000001712 -0.000000992 26 6 0.000000353 0.000000878 0.000000334 27 6 -0.000000442 -0.000000035 -0.000000215 28 6 -0.000000394 0.000000064 0.000000265 29 6 0.000000486 0.000001354 0.000000429 30 6 0.000001344 0.000002304 0.000000882 31 6 0.000001270 0.000002011 0.000001106 32 1 0.000004193 -0.000004134 -0.000000293 33 1 0.000004364 0.000000627 0.000001182 34 1 -0.000000791 -0.000000766 -0.000000339 35 1 0.000000084 0.000003190 0.000000959 36 1 -0.000000300 0.000002674 0.000000684 37 1 -0.000000415 0.000000339 0.000000005 38 1 -0.000001141 -0.000001904 -0.000000840 39 1 -0.000003189 -0.000004040 -0.000001897 40 1 -0.000002415 -0.000001768 -0.000001101 41 1 -0.000001094 -0.000001054 -0.000000619 42 1 0.000000538 0.000001474 0.000000553 43 1 0.000002036 0.000003243 0.000001404 44 1 0.000002548 0.000001527 0.000001009 45 1 0.000001876 0.000000006 0.000000461 46 1 -0.000003027 0.000001301 -0.000000298 47 1 -0.000003010 0.000003335 0.000000310 48 1 -0.000002398 0.000002605 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001877 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 0.000000055 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -4.46D-11 DEPred=-1.71D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.67586073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43511 0.56489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 -0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.963639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099831 6.702085 2 9 0 -1.709364 11.024750 3.033187 3 9 0 2.316039 9.186773 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070224 5.349721 7 7 0 2.169866 13.016207 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011331 12.033615 10 6 0 2.970085 12.136226 4.868180 11 6 0 0.988196 12.440466 4.307641 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255333 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069784 18 6 0 -0.875851 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202992 6.285343 10.081249 22 6 0 0.691512 5.673566 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174767 5.253233 9.071251 25 6 0 1.270557 5.864717 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028819 12.286895 4.998387 33 1 0 0.053861 12.812396 3.921341 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968643 4.122043 36 1 0 -2.727068 7.230019 8.978974 37 1 0 -1.115766 6.699131 10.485754 38 1 0 0.474524 5.601356 11.993166 39 1 0 3.099682 4.850716 8.684569 40 1 0 1.485481 5.937173 7.167392 41 1 0 1.940653 8.479201 2.377242 42 1 0 0.521423 10.872243 -0.870345 43 1 0 -1.345849 11.710578 0.596885 44 1 0 -0.908382 10.830183 5.203851 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401531 6.452381 3.719465 47 1 0 -2.168102 6.508999 3.625461 48 1 0 -1.191320 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215838 4.781374 0.000000 5 N 5.380020 3.414396 5.618626 3.009328 0.000000 6 N 6.192354 4.683671 5.747290 3.118034 1.348478 7 N 7.487640 4.518326 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429884 10 C 7.357281 5.147798 5.797551 4.234682 2.076074 11 C 6.301043 3.302320 5.621488 4.130547 1.343359 12 C 3.965789 2.907139 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991417 5.466272 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947325 18 C 2.538716 6.272164 8.767033 4.106250 5.462213 19 C 8.172785 11.462223 12.324363 7.987082 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625909 10.863467 6.114803 7.253308 22 C 6.060854 9.842610 11.677599 6.992808 8.189345 23 C 6.749917 10.109853 11.270395 6.778949 8.243018 24 C 6.283564 9.211683 9.961836 5.607200 7.366567 25 C 4.971301 7.901899 9.003830 4.474272 6.315870 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274147 6.195302 6.191481 4.912752 3.114164 33 H 6.218854 2.663354 5.854346 4.667055 2.126339 34 H 4.151507 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347930 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847561 37 H 4.412083 8.637367 11.384241 6.627996 7.490600 38 H 6.755334 10.698776 12.728231 8.018054 9.043287 39 H 7.106303 9.653173 9.809855 5.776400 7.690969 40 H 4.913045 7.292608 7.985894 3.601559 5.789173 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895575 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697499 2.321898 6.404438 3.345359 2.051926 45 H 3.620788 3.891052 6.706746 2.572891 2.055824 46 H 4.226023 4.804993 5.412769 2.561887 5.209361 47 H 3.540344 4.577471 6.403787 3.900652 5.932791 48 H 4.648120 3.726064 4.680293 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796261 12.006415 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586493 3.289153 9.915020 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716710 15 C 5.695411 6.888136 3.133931 10.287087 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093891 2.300771 7.744609 7.703642 18 C 5.726567 7.611444 1.376269 6.844333 7.031907 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204463 8.280981 2.455568 5.378261 7.499945 21 C 7.201168 9.237247 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500990 9.153910 23 C 7.816403 10.028657 5.071024 2.586543 8.995759 24 C 6.908102 9.155843 4.228953 3.502546 8.103945 25 C 6.045016 8.246343 2.849687 4.821681 7.312661 26 C 3.639743 4.166816 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537774 4.481423 28 C 4.987098 4.958796 6.515458 12.863242 5.143176 29 C 5.577313 5.074913 7.181752 13.920876 5.598561 30 C 5.306229 4.737843 6.659900 13.749196 5.426184 31 C 4.388556 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144407 6.871434 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150306 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335375 8.951996 3.340207 7.704441 8.568958 37 H 7.587729 9.486865 4.073724 5.620265 8.821186 38 H 8.809252 10.877778 5.824969 3.481229 9.984877 39 H 7.095706 9.354184 4.862769 3.484676 8.225587 40 H 5.515322 7.699811 2.492519 5.633741 6.776333 41 H 3.965573 4.901116 4.926608 10.764105 4.542944 42 H 6.489429 5.761337 8.250320 14.929340 6.365868 43 H 6.061411 5.212362 7.413743 14.637423 6.087071 44 H 3.281489 3.902382 3.765417 10.639957 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067053 2.926147 9.532369 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889250 6.796278 4.133893 11.228947 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773663 3.904013 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731207 8.840052 8.887352 8.883169 9.191976 20 C 7.543062 5.242805 5.253156 4.913392 5.438838 21 C 8.522852 6.303615 6.508269 6.130715 6.727515 22 C 9.478053 7.376857 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590089 7.509483 7.869118 24 C 8.703806 6.694709 6.549652 6.559681 6.806543 25 C 7.658343 5.494614 5.295491 5.201497 5.506305 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825530 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584510 5.823653 4.937167 5.689679 37 H 8.692449 6.476417 6.810663 6.305110 7.012924 38 H 10.300708 8.246716 8.533926 8.253622 8.808248 39 H 9.012223 7.143667 6.881389 7.027708 7.141112 40 H 7.121677 4.993657 4.564461 4.567913 4.731893 41 H 4.508351 3.890295 2.720842 3.782159 3.658522 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910422 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484778 7.715503 10.082921 8.017581 33 H 5.477829 7.192278 7.023135 11.447377 8.015573 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663580 4.600957 9.540937 5.745943 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785568 4.143137 8.473799 5.016505 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714352 5.376028 10.151410 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895918 6.684608 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005992 10.743995 9.499084 8.426175 29 C 10.820701 11.836547 11.702804 10.517658 9.367348 30 C 10.277194 11.386840 11.413549 10.326481 9.094314 31 C 8.920618 10.049480 10.131258 9.093669 7.833726 32 H 8.930976 9.494544 9.221116 8.336553 7.697433 33 H 8.978466 10.029728 10.220518 9.389395 8.261648 34 H 5.155895 6.033403 5.851864 4.713773 3.531417 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717539 7.434476 6.438743 42 H 11.895455 12.902694 12.743286 11.538724 10.407949 43 H 10.986011 12.145942 12.257741 11.220825 9.958778 44 H 6.703891 7.875574 8.210804 7.454191 6.206357 45 H 5.301620 6.350085 6.570058 5.804448 4.638537 46 H 6.367072 7.341715 7.213401 6.059445 4.839734 47 H 6.751953 7.895613 8.041560 7.077717 5.777267 48 H 7.782841 8.869980 8.853393 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156865 5.156691 5.741479 6.295200 6.289741 33 H 3.372164 4.275038 4.701529 4.417230 3.537042 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035571 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321533 9.153168 10.512194 11.130705 10.464716 38 H 10.034543 10.649930 12.032408 12.830712 12.332764 39 H 8.115935 8.191265 9.489111 10.602108 10.550880 40 H 5.859793 6.114926 7.462977 8.459457 8.282723 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613469 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744135 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010849 4.403124 3.497061 0.000000 36 H 7.760228 9.330545 8.029704 5.263591 5.198598 37 H 9.090251 9.370222 9.046079 5.700991 6.825396 38 H 10.980990 10.308073 10.831916 7.061989 8.935436 39 H 9.390434 8.351526 9.764922 4.975089 8.040533 40 H 7.078890 7.175801 7.736606 2.709697 5.586506 41 H 3.358034 5.072412 4.972002 3.152421 4.414308 42 H 3.376654 6.981768 5.190671 6.903739 5.944637 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967608 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352685 7.436746 6.379492 2.562865 3.053879 47 H 4.501120 8.583171 6.690103 3.850250 2.510662 48 H 3.199863 7.605607 5.764098 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368285 5.441933 42 H 10.992160 12.208860 13.901596 11.584584 9.481010 43 H 9.604301 11.088610 13.058008 11.499177 9.193487 44 H 5.524523 6.708733 8.680315 7.995874 5.790304 45 H 4.823561 5.486666 7.197590 6.331356 4.286147 46 H 5.803040 6.808354 8.363363 6.282999 3.964146 47 H 5.430692 6.943139 8.821891 7.489593 5.120637 48 H 6.718797 8.075275 9.859769 7.988825 5.621848 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318895 5.105520 4.706293 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458820872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060415164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2792 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000103 0.000003425 0.000000986 2 9 0.000002041 0.000003027 0.000001376 3 9 -0.000001125 -0.000000826 -0.000000494 4 8 -0.000000592 -0.000000722 -0.000000356 5 7 0.000003042 -0.000000758 0.000000429 6 7 0.000002943 -0.000002293 0.000000051 7 7 0.000004800 -0.000001802 0.000000537 8 7 -0.000001048 0.000000623 0.000000030 9 7 -0.000002974 -0.000005508 -0.000002293 10 6 0.000003977 -0.000002924 0.000000051 11 6 0.000004123 -0.000000397 0.000000840 12 6 0.000001953 0.000000352 0.000000571 13 6 0.000000331 0.000000675 0.000000276 14 6 -0.000000605 0.000002096 0.000000478 15 6 -0.000002317 0.000002354 0.000000156 16 6 -0.000000575 0.000001953 0.000000444 17 6 -0.000000371 0.000002200 0.000000552 18 6 -0.000000939 0.000000790 -0.000000010 19 6 -0.000002639 -0.000004418 -0.000001919 20 6 -0.000001362 -0.000000543 -0.000000511 21 6 -0.000000994 -0.000000602 -0.000000422 22 6 -0.000001404 -0.000001865 -0.000000870 23 6 -0.000002237 -0.000003103 -0.000001423 24 6 -0.000002560 -0.000003099 -0.000001499 25 6 -0.000002166 -0.000001813 -0.000001004 26 6 0.000000356 0.000000870 0.000000371 27 6 -0.000000401 -0.000000100 -0.000000167 28 6 -0.000000383 0.000000165 -0.000000038 29 6 0.000000535 0.000001296 0.000000521 30 6 0.000001362 0.000002281 0.000000943 31 6 0.000001270 0.000002048 0.000000880 32 1 0.000004196 -0.000004156 -0.000000266 33 1 0.000004435 0.000000715 0.000001220 34 1 -0.000000807 -0.000000744 -0.000000398 35 1 0.000000046 0.000003172 0.000000944 36 1 -0.000000302 0.000002629 0.000000698 37 1 -0.000000400 0.000000359 0.000000016 38 1 -0.000001146 -0.000001885 -0.000000836 39 1 -0.000003163 -0.000004067 -0.000001916 40 1 -0.000002416 -0.000001795 -0.000001073 41 1 -0.000001098 -0.000001047 -0.000000561 42 1 0.000000551 0.000001457 0.000000577 43 1 0.000002024 0.000003236 0.000001417 44 1 0.000002600 0.000001505 0.000001035 45 1 0.000001885 -0.000000033 0.000000408 46 1 -0.000003007 0.000001322 -0.000000297 47 1 -0.000002975 0.000003377 0.000000323 48 1 -0.000002361 0.000002574 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005508 RMS 0.000001875 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 0.000000020 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= 1.91D-11 DEPred=-1.96D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.83934520D-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= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 -0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 -0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87094 0.00000 0.00000 0.00001 0.00001 -0.87093 D7 -2.95284 -0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000027 0.000004 NO Predicted change in Energy=-6.204713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099859 6.702095 2 9 0 -1.709375 11.024738 3.033172 3 9 0 2.316056 9.186776 -0.079994 4 8 0 1.179738 8.318082 4.482427 5 7 0 1.080712 11.283625 4.984207 6 7 0 2.361042 11.070251 5.349746 7 7 0 2.169851 13.016218 4.216798 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571148 4.011289 12.033596 10 6 0 2.970065 12.136252 4.868202 11 6 0 0.988183 12.440470 4.307625 12 6 0 0.046259 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315256 4.392888 15 6 0 -1.255315 7.085040 3.484854 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169783 7.374164 8.069793 18 6 0 -0.875845 7.028302 7.794874 19 6 0 2.817524 4.523218 11.316908 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937464 23 6 0 1.888498 5.153218 10.435193 24 6 0 2.174746 5.253183 9.071235 25 6 0 1.270539 5.864677 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180643 1.990404 28 6 0 1.312087 9.638366 0.689194 29 6 0 0.412582 10.539315 0.150875 30 6 0 -0.617436 11.000288 0.958842 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028796 12.286928 4.998424 33 1 0 0.053852 12.812389 3.921306 34 1 0 1.008406 7.866719 5.325727 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727052 7.230054 8.978988 37 1 0 -1.115726 6.699193 10.485767 38 1 0 0.474557 5.601398 11.993171 39 1 0 3.099643 4.850634 8.684545 40 1 0 1.485447 5.937111 7.167376 41 1 0 1.940665 8.479214 2.377255 42 1 0 0.521429 10.872228 -0.870350 43 1 0 -1.345855 11.710556 0.596869 44 1 0 -0.908399 10.830189 5.203840 45 1 0 0.195527 9.918147 6.240521 46 1 0 -0.401510 6.452382 3.719480 47 1 0 -2.168080 6.508987 3.625466 48 1 0 -1.191298 7.382882 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379994 3.414402 5.618629 3.009325 0.000000 6 N 6.192323 4.683682 5.747311 3.118037 1.348478 7 N 7.487616 4.518335 5.757467 4.808676 2.185640 8 N 2.551289 5.224854 7.397063 2.801743 4.519870 9 N 9.329232 12.572988 13.232536 9.015956 10.429911 10 C 7.357252 5.147810 5.797567 4.234679 2.076074 11 C 6.301022 3.302324 5.621475 4.130536 1.343359 12 C 3.965766 2.907141 5.890829 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065319 5.789800 2.436822 3.823411 15 C 3.753656 3.991417 5.466272 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237485 9.477729 4.997946 5.947306 18 C 2.538716 6.272167 8.767029 4.106246 5.462210 19 C 8.172784 11.462236 12.324352 7.987082 9.424581 20 C 3.975968 7.545819 9.497676 4.781324 6.237381 21 C 4.689599 8.625908 10.863453 6.114789 7.253293 22 C 6.060855 9.842612 11.677584 6.992797 8.189339 23 C 6.749917 10.109864 11.270385 6.778948 8.243037 24 C 6.283562 9.211701 9.961833 5.607210 7.366610 25 C 4.971299 7.901916 9.003828 4.474284 6.315910 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935737 30 C 6.827423 2.344307 3.601858 4.779091 4.378076 31 C 5.525186 1.356578 4.054270 3.667802 3.344516 32 H 8.274116 6.195316 6.191507 4.912751 3.114164 33 H 6.218839 2.663352 5.854319 4.667041 2.126340 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055235 6.847538 37 H 4.412085 8.637356 11.384222 6.627974 7.490562 38 H 6.755335 10.698774 12.728212 8.018038 9.043269 39 H 7.106301 9.653198 9.809856 5.776420 7.691031 40 H 4.913041 7.292632 7.985901 3.601588 5.789236 41 H 6.503328 4.498079 2.584500 2.244265 3.924340 42 H 8.760330 4.498581 2.585748 5.967349 5.895582 43 H 7.261576 2.556965 4.498578 5.743262 5.031823 44 H 3.697476 2.321898 6.404437 3.345359 2.051927 45 H 3.620757 3.891051 6.706748 2.572892 2.055823 46 H 4.226036 4.804994 5.412770 2.561888 5.209360 47 H 3.540368 4.577470 6.403785 3.900653 5.932790 48 H 4.648135 3.726065 4.680291 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682915 0.000000 9 N 9.796283 12.006445 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849847 0.000000 11 C 2.201876 1.317602 5.759338 11.722348 2.081982 12 C 2.438211 3.586493 3.289164 9.915045 3.465775 13 C 3.204472 4.416955 2.956871 9.967440 4.226275 14 C 4.645912 5.819163 2.464150 10.010019 5.716712 15 C 5.695416 6.888133 3.133920 10.287064 6.729206 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448883 8.093873 2.300771 7.744608 7.703616 18 C 5.726556 7.611441 1.376269 6.844332 7.031897 19 C 8.870121 11.088828 6.465763 1.159165 9.978345 20 C 6.204461 8.280987 2.455567 5.378260 7.499945 21 C 7.201138 9.237230 3.728506 4.819447 8.454398 22 C 7.945682 10.063153 4.866928 3.500990 9.153890 23 C 7.816416 10.028678 5.071022 2.586543 8.995773 24 C 6.908145 9.155889 4.228953 3.502546 8.103990 25 C 6.045056 8.246384 2.849688 4.821680 7.312702 26 C 3.639757 4.166814 4.413384 11.320061 4.272203 27 C 4.019932 4.535682 5.173059 11.537769 4.481435 28 C 4.987118 4.958794 6.515456 12.863235 5.143193 29 C 5.577334 5.074916 7.181751 13.920874 5.598580 30 C 5.306248 4.737850 6.659901 13.749201 5.426202 31 C 4.388572 4.271641 5.337408 12.510647 4.784029 32 H 2.094071 2.144407 6.871436 10.871490 1.077299 33 H 3.224688 2.146233 6.090833 12.475576 3.139757 34 H 3.477474 5.394073 1.976846 8.150307 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011625 36 H 7.335340 8.951973 3.340207 7.704441 8.568925 37 H 7.587673 9.486822 4.073721 5.620266 8.821129 38 H 8.809216 10.877756 5.824966 3.481229 9.984841 39 H 7.095777 9.354253 4.862769 3.484675 8.225660 40 H 5.515394 7.699876 2.492520 5.633741 6.776403 41 H 3.965588 4.901107 4.926605 10.764095 4.542951 42 H 6.489451 5.761342 8.250319 14.929337 6.365889 43 H 6.061429 5.212373 7.413746 14.637430 6.087091 44 H 3.281488 3.902384 3.765431 10.639986 4.106206 45 H 2.609652 4.194217 2.692466 8.935631 3.808058 46 H 5.622648 7.067048 2.926131 9.532338 6.707716 47 H 6.655165 7.842919 3.442539 10.482075 7.720818 48 H 5.889258 6.796276 4.133883 11.228922 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643579 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327065 19 C 10.731236 8.840075 8.887357 8.883166 9.191954 20 C 7.543073 5.242815 5.253158 4.913390 5.438826 21 C 8.522843 6.303608 6.508260 6.130711 6.727510 22 C 9.478053 7.376857 7.568548 7.321242 7.830952 23 C 9.563561 7.551240 7.590094 7.509479 7.869099 24 C 8.703850 6.694745 6.549665 6.559678 6.806516 25 C 7.658383 5.494649 5.295505 5.201495 5.506280 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555856 3.570380 28 C 4.588000 4.769671 3.793193 4.696823 4.574576 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983276 4.384749 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638070 7.567851 33 H 1.077284 2.825530 3.692162 4.707530 5.891259 34 H 4.685738 2.629677 1.919822 2.489249 3.020640 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922944 5.584493 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810645 6.305105 7.012927 38 H 10.300696 8.246707 8.533916 8.253619 8.808241 39 H 9.012286 7.143717 6.881411 7.027706 7.141079 40 H 7.121736 4.993710 4.564488 4.567911 4.731859 41 H 4.508336 3.890295 2.720842 3.782159 3.658522 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444123 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535534 10.546577 7.370382 28 C 6.072750 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909589 9.522332 30 C 5.827312 8.131678 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559769 11.432966 7.716139 32 H 7.052050 8.484748 7.715490 10.082937 8.017575 33 H 5.477830 7.192273 7.023143 11.447409 8.015589 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117256 4.258448 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815100 6.929820 42 H 7.579454 9.970218 9.581975 13.932381 10.590942 43 H 6.471760 8.679156 8.599749 13.561372 9.809292 44 H 3.046476 4.663570 4.600963 9.540964 5.745957 45 H 2.627850 3.925911 3.451819 7.858106 4.312735 46 H 2.745331 4.785572 4.143128 8.473769 5.016488 47 H 2.699557 4.527757 4.395853 9.378582 5.559719 48 H 3.427598 5.714358 5.376023 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710149 9.624326 9.379911 8.153306 7.059983 28 C 10.087059 11.005981 10.743990 9.499086 8.426178 29 C 10.820691 11.836539 11.702802 10.517663 9.367353 30 C 10.277188 11.386836 11.413552 10.326490 9.094324 31 C 8.920613 10.049478 10.131263 9.093682 7.833739 32 H 8.930939 9.494516 9.221126 8.336598 7.697473 33 H 8.978467 10.029737 10.220546 9.389439 8.261688 34 H 5.155882 6.033393 5.851863 4.713783 3.531429 35 H 6.800917 8.063124 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717530 7.434476 6.438745 42 H 11.895445 12.902685 12.743283 11.538727 10.407953 43 H 10.986007 12.145940 12.257747 11.220837 9.958789 44 H 6.703891 7.875581 8.210828 7.454228 6.206393 45 H 5.301611 6.350086 6.570082 5.804493 4.638581 46 H 6.367062 7.341699 7.213374 6.059410 4.839701 47 H 6.751952 7.895605 8.041537 7.077682 5.777233 48 H 7.782835 8.869969 8.853373 7.735713 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156709 5.741503 6.295228 6.289765 33 H 3.372145 4.275014 4.701503 4.417206 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109768 37 H 8.321516 9.153150 10.512177 11.130690 10.464703 38 H 10.034532 10.649915 12.032393 12.830700 12.332756 39 H 8.115952 8.191275 9.489119 10.602119 10.550896 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125093 5.452346 46 H 3.359917 3.613787 4.719062 5.486412 5.324584 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330507 8.029698 5.263583 5.198600 37 H 9.090238 9.370156 9.046062 5.700970 6.825395 38 H 10.980983 10.308027 10.831916 7.061975 8.935436 39 H 9.390454 8.351604 9.764980 4.975108 8.040534 40 H 7.078910 7.175873 7.736659 2.709728 5.586507 41 H 3.358034 5.072426 4.971978 3.152419 4.414308 42 H 3.376654 6.981798 5.190647 6.903738 5.944637 43 H 2.129093 6.970852 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531452 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253963 46 H 4.352686 7.436749 6.379481 2.562857 3.053879 47 H 4.501119 8.583175 6.690096 3.850245 2.510662 48 H 3.199863 7.605616 5.764086 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941953 2.467359 0.000000 41 H 8.181128 8.846353 10.143823 7.368292 5.441945 42 H 10.992157 12.208845 13.901583 11.584593 9.481021 43 H 9.604297 11.088599 13.058002 11.499195 9.193504 44 H 5.524511 6.708716 8.680314 7.995923 5.790353 45 H 4.823537 5.486635 7.197580 6.331416 4.286211 46 H 5.803046 6.808352 8.363351 6.282956 3.964101 47 H 5.430707 6.943151 8.821890 7.489547 5.120589 48 H 6.718806 8.075276 9.859761 7.988792 5.621816 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327081 47 H 4.724576 6.817895 6.074930 4.769785 4.903828 48 H 3.318893 5.105519 4.706292 4.427600 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458533230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060127497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000008 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 3473 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000090 0.000003341 0.000000952 2 9 0.000002074 0.000003033 0.000001344 3 9 -0.000001095 -0.000000832 -0.000000528 4 8 -0.000000672 -0.000000658 -0.000000391 5 7 0.000003423 -0.000000711 0.000000298 6 7 0.000002842 -0.000002197 0.000000041 7 7 0.000004899 -0.000001730 0.000000490 8 7 -0.000001108 0.000000732 -0.000000060 9 7 -0.000002987 -0.000005467 -0.000002285 10 6 0.000003936 -0.000003173 0.000000072 11 6 0.000003982 -0.000000255 0.000001086 12 6 0.000001940 0.000000286 0.000000554 13 6 0.000000385 0.000000548 0.000000165 14 6 -0.000000729 0.000002040 0.000000522 15 6 -0.000002273 0.000002408 0.000000195 16 6 -0.000000391 0.000001917 0.000000437 17 6 -0.000000552 0.000002227 0.000000580 18 6 -0.000000898 0.000000789 -0.000000128 19 6 -0.000002824 -0.000004317 -0.000002115 20 6 -0.000001303 -0.000000593 -0.000000407 21 6 -0.000001043 -0.000000631 -0.000000392 22 6 -0.000001160 -0.000002005 -0.000000954 23 6 -0.000002158 -0.000003140 -0.000001425 24 6 -0.000002513 -0.000003147 -0.000001144 25 6 -0.000002142 -0.000001779 -0.000001008 26 6 0.000000450 0.000000826 0.000000332 27 6 -0.000000405 -0.000000067 -0.000000238 28 6 -0.000000350 0.000000036 0.000000228 29 6 0.000000532 0.000001332 0.000000433 30 6 0.000001342 0.000002333 0.000000848 31 6 0.000001162 0.000002076 0.000001089 32 1 0.000004196 -0.000004130 -0.000000297 33 1 0.000004352 0.000000673 0.000001198 34 1 -0.000000799 -0.000000765 -0.000000356 35 1 0.000000065 0.000003203 0.000000944 36 1 -0.000000309 0.000002655 0.000000707 37 1 -0.000000428 0.000000333 0.000000001 38 1 -0.000001173 -0.000001898 -0.000000859 39 1 -0.000003213 -0.000004002 -0.000001914 40 1 -0.000002418 -0.000001751 -0.000001104 41 1 -0.000001126 -0.000001034 -0.000000606 42 1 0.000000540 0.000001479 0.000000547 43 1 0.000002030 0.000003248 0.000001418 44 1 0.000002529 0.000001531 0.000001005 45 1 0.000001883 -0.000000021 0.000000459 46 1 -0.000003019 0.000001310 -0.000000297 47 1 -0.000002998 0.000003348 0.000000314 48 1 -0.000002387 0.000002599 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001876 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 0.000000065 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= 3.87D-11 DEPred=-6.20D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.50411061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22886 0.77114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.764167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186774 -0.080003 4 8 0 1.179734 8.318069 4.482419 5 7 0 1.080724 11.283615 4.984206 6 7 0 2.361058 11.070230 5.349727 7 7 0 2.169863 13.016210 4.216800 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571154 4.011320 12.033611 10 6 0 2.970080 12.136232 4.868186 11 6 0 0.988193 12.440467 4.307637 12 6 0 0.046270 10.312484 5.238151 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315258 4.392887 15 6 0 -1.255329 7.085045 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028295 7.794872 19 6 0 2.817528 4.523242 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285351 10.081250 22 6 0 0.691517 5.673571 10.937463 23 6 0 1.888500 5.153234 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222995 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539323 0.150877 30 6 0 -0.617435 11.000298 0.958849 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286903 4.998396 33 1 0 0.053858 12.812394 3.921333 34 1 0 1.008404 7.866709 5.325721 35 1 0 -2.084545 8.968641 4.122042 36 1 0 -2.727064 7.230027 8.978977 37 1 0 -1.115756 6.699146 10.485757 38 1 0 0.474532 5.601366 11.993167 39 1 0 3.099672 4.850695 8.684563 40 1 0 1.485473 5.937158 7.167388 41 1 0 1.940656 8.479205 2.377245 42 1 0 0.521424 10.872239 -0.870347 43 1 0 -1.345851 11.710572 0.596881 44 1 0 -0.908386 10.830184 5.203848 45 1 0 0.195541 9.918136 6.240521 46 1 0 -0.401526 6.452382 3.719468 47 1 0 -2.168097 6.508996 3.625463 48 1 0 -1.191315 7.382892 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618627 3.009328 0.000000 6 N 6.192347 4.683674 5.747295 3.118035 1.348478 7 N 7.487635 4.518329 5.757470 4.808683 2.185640 8 N 2.551289 5.224850 7.397066 2.801742 4.519863 9 N 9.329232 12.572978 13.232545 9.015957 10.429891 10 C 7.357275 5.147801 5.797555 4.234681 2.076074 11 C 6.301038 3.302321 5.621485 4.130545 1.343359 12 C 3.965784 2.907140 5.890828 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767032 4.106249 5.462212 19 C 8.172784 11.462227 12.324360 7.987082 9.424563 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625909 10.863463 6.114800 7.253304 22 C 6.060854 9.842610 11.677596 6.992805 8.189344 23 C 6.749917 10.109856 11.270393 6.778949 8.243023 24 C 6.283563 9.211688 9.961836 5.607203 7.366578 25 C 4.971301 7.901904 9.003830 4.474276 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274140 6.195306 6.191487 4.912751 3.114164 33 H 6.218851 2.663354 5.854340 4.667051 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356682 6.088509 3.347930 4.015141 36 H 2.443600 7.126576 10.551157 6.055241 6.847556 37 H 4.412084 8.637364 11.384236 6.627991 7.490590 38 H 6.755334 10.698775 12.728227 8.018050 9.043282 39 H 7.106302 9.653179 9.809856 5.776406 7.690985 40 H 4.913044 7.292615 7.985896 3.601566 5.789189 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404438 3.345359 2.051927 45 H 3.620781 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209361 47 H 3.540349 4.577471 6.403787 3.900652 5.932791 48 H 4.648123 3.726064 4.680293 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796267 12.006423 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849830 0.000000 11 C 2.201876 1.317602 5.759331 11.722324 2.081982 12 C 2.438211 3.586493 3.289156 9.915027 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819163 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133929 10.287082 6.729204 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448905 8.093887 2.300771 7.744608 7.703636 18 C 5.726564 7.611444 1.376269 6.844333 7.031904 19 C 8.870108 11.088808 6.465764 1.159165 9.978330 20 C 6.204462 8.280982 2.455568 5.378261 7.499945 21 C 7.201161 9.237243 3.728507 4.819447 8.454420 22 C 7.945697 10.063159 4.866929 3.500989 9.153905 23 C 7.816406 10.028662 5.071023 2.586543 8.995763 24 C 6.908112 9.155855 4.228953 3.502546 8.103956 25 C 6.045026 8.246353 2.849688 4.821681 7.312671 26 C 3.639746 4.166815 4.413383 11.320060 4.272195 27 C 4.019919 4.535686 5.173060 11.537773 4.481426 28 C 4.987103 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074913 7.181752 13.920876 5.598565 30 C 5.306234 4.737844 6.659900 13.749198 5.426188 31 C 4.388560 4.271637 5.337406 12.510642 4.784018 32 H 2.094071 2.144407 6.871434 10.871475 1.077299 33 H 3.224688 2.146233 6.090825 12.475549 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872970 3.315121 10.915809 6.011622 36 H 7.335367 8.951990 3.340207 7.704441 8.568950 37 H 7.587715 9.486854 4.073723 5.620265 8.821172 38 H 8.809243 10.877773 5.824968 3.481229 9.984868 39 H 7.095724 9.354201 4.862769 3.484676 8.225605 40 H 5.515340 7.699827 2.492519 5.633741 6.776350 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761338 8.250320 14.929340 6.365873 43 H 6.061416 5.212365 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765420 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935610 3.808060 46 H 5.622645 7.067052 2.926144 9.532363 6.707715 47 H 6.655163 7.842921 3.442549 10.482096 7.720816 48 H 5.889252 6.796278 4.133891 11.228941 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643590 4.773661 3.904013 4.684172 18 C 6.702765 4.262982 4.240911 3.657029 4.327068 19 C 10.731214 8.840058 8.887353 8.883168 9.191971 20 C 7.543065 5.242807 5.253157 4.913392 5.438836 21 C 8.522850 6.303614 6.508267 6.130714 6.727514 22 C 9.478053 7.376857 7.568552 7.321245 7.830960 23 C 9.563543 7.551226 7.590091 7.509482 7.869114 24 C 8.703817 6.694718 6.549655 6.559681 6.806537 25 C 7.658353 5.494623 5.295494 5.201496 5.506299 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769670 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825530 3.692170 4.707533 5.891266 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922956 5.584506 5.823651 4.937167 5.689681 37 H 8.692441 6.476410 6.810658 6.305109 7.012925 38 H 10.300705 8.246714 8.533924 8.253621 8.808246 39 H 9.012239 7.143680 6.881395 7.027708 7.141105 40 H 7.121692 4.993670 4.564468 4.567913 4.731885 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175308 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522131 8.910450 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716138 32 H 7.052054 8.484771 7.715500 10.082925 8.017579 33 H 5.477829 7.192277 7.023137 11.447385 8.015577 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663578 4.600959 9.540944 5.745947 45 H 2.627855 3.925927 3.451819 7.858086 4.312726 46 H 2.745332 4.785569 4.143135 8.473792 5.016502 47 H 2.699556 4.527747 4.395856 9.378602 5.559729 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710159 9.624335 9.379915 8.153304 7.059980 28 C 10.087068 11.005990 10.743994 9.499085 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386840 11.413550 10.326483 9.094317 31 C 8.920617 10.049480 10.131260 9.093673 7.833730 32 H 8.930967 9.494537 9.221118 8.336564 7.697443 33 H 8.978466 10.029731 10.220525 9.389406 8.261658 34 H 5.155892 6.033401 5.851864 4.713775 3.531420 35 H 6.800917 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266601 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094464 8.717538 7.434477 6.438744 42 H 11.895452 12.902692 12.743286 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703891 7.875576 8.210810 7.454200 6.206367 45 H 5.301618 6.350086 6.570064 5.804460 4.638548 46 H 6.367070 7.341712 7.213395 6.059438 4.839727 47 H 6.751953 7.895611 8.041555 7.077709 5.777259 48 H 7.782840 8.869978 8.853389 7.735734 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741484 6.295207 6.289746 33 H 3.372160 4.275032 4.701522 4.417224 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321529 9.153164 10.512190 11.130702 10.464713 38 H 10.034541 10.649927 12.032405 12.830709 12.332762 39 H 8.115940 8.191268 9.489114 10.602111 10.550884 40 H 5.859798 6.114930 7.462980 8.459460 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040380 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917093 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760227 9.330536 8.029702 5.263589 5.198599 37 H 9.090248 9.370206 9.046075 5.700986 6.825396 38 H 10.980988 10.308062 10.831916 7.061986 8.935436 39 H 9.390440 8.351545 9.764937 4.975094 8.040533 40 H 7.078895 7.175819 7.736619 2.709705 5.586506 41 H 3.358034 5.072415 4.971996 3.152420 4.414308 42 H 3.376654 6.981775 5.190665 6.903739 5.944637 43 H 2.129093 6.970833 3.771628 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352685 7.436746 6.379489 2.562864 3.053879 47 H 4.501120 8.583172 6.690101 3.850249 2.510662 48 H 3.199863 7.605609 5.764094 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846369 10.143837 7.368287 5.441936 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088607 13.058007 11.499182 9.193491 44 H 5.524520 6.708729 8.680315 7.995886 5.790316 45 H 4.823556 5.486659 7.197588 6.331372 4.286163 46 H 5.803042 6.808354 8.363361 6.282989 3.964136 47 H 5.430695 6.943142 8.821891 7.489582 5.120626 48 H 6.718799 8.075275 9.859768 7.988818 5.621841 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650316 4.327083 47 H 4.724576 6.817897 6.074931 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458533800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060128090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2323 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000020 0.000003411 0.000000980 2 9 0.000002084 0.000003006 0.000001347 3 9 -0.000001069 -0.000000849 -0.000000539 4 8 -0.000000592 -0.000000703 -0.000000350 5 7 0.000002982 -0.000000677 0.000000399 6 7 0.000002893 -0.000002343 0.000000034 7 7 0.000004756 -0.000001830 0.000000558 8 7 -0.000001033 0.000000658 -0.000000050 9 7 -0.000002967 -0.000005505 -0.000002286 10 6 0.000004035 -0.000002840 0.000000030 11 6 0.000004161 -0.000000472 0.000000863 12 6 0.000001988 0.000000356 0.000000564 13 6 0.000000302 0.000000680 0.000000201 14 6 -0.000000617 0.000002122 0.000000508 15 6 -0.000002345 0.000002374 0.000000161 16 6 -0.000000654 0.000001967 0.000000359 17 6 -0.000000417 0.000002201 0.000000546 18 6 -0.000000961 0.000000763 0.000000117 19 6 -0.000002654 -0.000004412 -0.000001933 20 6 -0.000001361 -0.000000546 -0.000000495 21 6 -0.000000999 -0.000000604 -0.000000419 22 6 -0.000001412 -0.000001865 -0.000000882 23 6 -0.000002219 -0.000003118 -0.000001405 24 6 -0.000002550 -0.000003105 -0.000001484 25 6 -0.000002162 -0.000001808 -0.000001014 26 6 0.000000301 0.000000933 0.000000337 27 6 -0.000000459 -0.000000091 -0.000000082 28 6 -0.000000382 0.000000157 -0.000000020 29 6 0.000000493 0.000001340 0.000000501 30 6 0.000001330 0.000002269 0.000001037 31 6 0.000001328 0.000001995 0.000000879 32 1 0.000004203 -0.000004155 -0.000000261 33 1 0.000004470 0.000000705 0.000001241 34 1 -0.000000794 -0.000000763 -0.000000387 35 1 0.000000071 0.000003146 0.000000956 36 1 -0.000000293 0.000002630 0.000000700 37 1 -0.000000396 0.000000359 0.000000016 38 1 -0.000001149 -0.000001881 -0.000000831 39 1 -0.000003159 -0.000004068 -0.000001924 40 1 -0.000002412 -0.000001794 -0.000001089 41 1 -0.000001085 -0.000001055 -0.000000565 42 1 0.000000558 0.000001459 0.000000559 43 1 0.000002035 0.000003229 0.000001415 44 1 0.000002604 0.000001504 0.000001034 45 1 0.000001887 -0.000000036 0.000000422 46 1 -0.000002996 0.000001310 -0.000000297 47 1 -0.000002961 0.000003378 0.000000319 48 1 -0.000002360 0.000002567 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005505 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 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= -2.55D-11 DEPred=-2.76D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.65177601D-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: 0.79328 0.20672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13378 0.00000 -0.00000 0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.797059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702088 2 9 0 -1.709368 11.024745 3.033181 3 9 0 2.316047 9.186776 -0.080001 4 8 0 1.179735 8.318071 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070234 5.349730 7 7 0 2.169859 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571153 4.011315 12.033609 10 6 0 2.970076 12.136236 4.868189 11 6 0 0.988190 12.440468 4.307636 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255440 8.315257 4.392887 15 6 0 -1.255326 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169790 7.374148 8.069787 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817527 4.523238 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691521 5.673576 10.937464 23 6 0 1.888500 5.153231 10.435200 24 6 0 2.174758 5.253212 9.071245 25 6 0 1.270549 5.864700 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412579 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028810 12.286908 4.998401 33 1 0 0.053856 12.812393 3.921330 34 1 0 1.008405 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230033 8.978979 37 1 0 -1.115748 6.699159 10.485760 38 1 0 0.474539 5.601377 11.993169 39 1 0 3.099665 4.850680 8.684559 40 1 0 1.485466 5.937145 7.167385 41 1 0 1.940659 8.479207 2.377246 42 1 0 0.521425 10.872239 -0.870347 43 1 0 -1.345852 11.710569 0.596879 44 1 0 -0.908389 10.830184 5.203846 45 1 0 0.195539 9.918137 6.240521 46 1 0 -0.401523 6.452381 3.719470 47 1 0 -2.168093 6.508994 3.625462 48 1 0 -1.191312 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841155 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215839 4.781374 0.000000 5 N 5.380010 3.414398 5.618627 3.009327 0.000000 6 N 6.192342 4.683675 5.747297 3.118035 1.348478 7 N 7.487630 4.518330 5.757470 4.808683 2.185640 8 N 2.551289 5.224850 7.397066 2.801742 4.519865 9 N 9.329232 12.572979 13.232544 9.015957 10.429894 10 C 7.357270 5.147802 5.797556 4.234681 2.076074 11 C 6.301034 3.302321 5.621484 4.130544 1.343359 12 C 3.965780 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991417 5.466273 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298884 17 C 1.712432 6.237487 9.477732 4.997951 5.947317 18 C 2.538716 6.272165 8.767032 4.106249 5.462211 19 C 8.172784 11.462228 12.324359 7.987082 9.424566 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253300 22 C 6.060854 9.842609 11.677594 6.992803 8.189341 23 C 6.749917 10.109857 11.270392 6.778949 8.243025 24 C 6.283563 9.211691 9.961837 5.607205 7.366585 25 C 4.971300 7.901906 9.003831 4.474278 6.315887 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827426 2.344307 3.601858 4.779091 4.378072 31 C 5.525190 1.356578 4.054270 3.667802 3.344512 32 H 8.274135 6.195307 6.191490 4.912752 3.114164 33 H 6.218847 2.663354 5.854337 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551157 6.055240 6.847551 37 H 4.412084 8.637361 11.384233 6.627987 7.490582 38 H 6.755334 10.698773 12.728224 8.018047 9.043277 39 H 7.106302 9.653184 9.809858 5.776410 7.690996 40 H 4.913043 7.292619 7.985899 3.601572 5.789201 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261579 2.556965 4.498578 5.743262 5.031818 44 H 3.697489 2.321898 6.404438 3.345359 2.051927 45 H 3.620776 3.891052 6.706746 2.572892 2.055823 46 H 4.226028 4.804994 5.412770 2.561887 5.209361 47 H 3.540353 4.577471 6.403787 3.900653 5.932791 48 H 4.648125 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682911 0.000000 9 N 9.796270 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849833 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289157 9.915029 3.465775 13 C 3.204469 4.416958 2.956869 9.967436 4.226274 14 C 4.645911 5.819163 2.464151 10.010022 5.716711 15 C 5.695413 6.888135 3.133927 10.287079 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183430 17 C 6.448901 8.093883 2.300771 7.744608 7.703632 18 C 5.726563 7.611442 1.376269 6.844332 7.031903 19 C 8.870110 11.088812 6.465763 1.159165 9.978333 20 C 6.204462 8.280983 2.455568 5.378260 7.499945 21 C 7.201155 9.237238 3.728507 4.819447 8.454413 22 C 7.945693 10.063155 4.866929 3.500989 9.153900 23 C 7.816408 10.028665 5.071023 2.586543 8.995765 24 C 6.908120 9.155863 4.228953 3.502546 8.103964 25 C 6.045034 8.246361 2.849688 4.821681 7.312679 26 C 3.639748 4.166815 4.413383 11.320060 4.272197 27 C 4.019921 4.535686 5.173060 11.537773 4.481427 28 C 4.987105 4.958795 6.515457 12.863240 5.143182 29 C 5.577320 5.074914 7.181752 13.920876 5.598567 30 C 5.306236 4.737845 6.659901 13.749198 5.426190 31 C 4.388562 4.271638 5.337406 12.510642 4.784020 32 H 2.094071 2.144407 6.871435 10.871478 1.077299 33 H 3.224688 2.146233 6.090826 12.475553 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335361 8.951985 3.340207 7.704441 8.568944 37 H 7.587704 9.486844 4.073722 5.620265 8.821160 38 H 8.809235 10.877766 5.824968 3.481229 9.984860 39 H 7.095737 9.354214 4.862769 3.484676 8.225619 40 H 5.515354 7.699840 2.492520 5.633741 6.776364 41 H 3.965578 4.901113 4.926608 10.764102 4.542946 42 H 6.489437 5.761339 8.250320 14.929339 6.365876 43 H 6.061417 5.212366 7.413744 14.637426 6.087078 44 H 3.281489 3.902382 3.765422 10.639968 4.106206 45 H 2.609655 4.194217 2.692458 8.935613 3.808060 46 H 5.622646 7.067052 2.926142 9.532359 6.707715 47 H 6.655163 7.842921 3.442547 10.482093 7.720817 48 H 5.889253 6.796278 4.133890 11.228938 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056501 4.643587 4.773660 3.904013 4.684174 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731218 8.840060 8.887354 8.883168 9.191968 20 C 7.543065 5.242808 5.253157 4.913391 5.438834 21 C 8.522846 6.303611 6.508265 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321244 7.830959 23 C 9.563546 7.551228 7.590091 7.509481 7.869112 24 C 8.703824 6.694724 6.549658 6.559681 6.806534 25 C 7.658359 5.494628 5.295497 5.201496 5.506296 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633794 2.525196 3.555856 3.570380 28 C 4.588008 4.769670 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707532 5.891265 34 H 4.685740 2.629675 1.919822 2.489251 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922952 5.584502 5.823649 4.937168 5.689683 37 H 8.692433 6.476404 6.810654 6.305108 7.012926 38 H 10.300700 8.246710 8.533921 8.253621 8.808246 39 H 9.012250 7.143688 6.881399 7.027708 7.141100 40 H 7.121703 4.993680 4.564474 4.567913 4.731880 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093721 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522131 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432962 7.716138 32 H 7.052053 8.484766 7.715498 10.082928 8.017579 33 H 5.477829 7.192274 7.023137 11.447388 8.015578 34 H 2.482994 4.227699 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720944 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663575 4.600958 9.540946 5.745948 45 H 2.627854 3.925923 3.451819 7.858089 4.312726 46 H 2.745332 4.785570 4.143135 8.473789 5.016500 47 H 2.699557 4.527750 4.395856 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151403 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710157 9.624333 9.379915 8.153305 7.059981 28 C 10.087066 11.005988 10.743994 9.499086 8.426178 29 C 10.820697 11.836543 11.702804 10.517662 9.367351 30 C 10.277191 11.386838 11.413550 10.326485 9.094319 31 C 8.920615 10.049478 10.131260 9.093675 7.833732 32 H 8.930960 9.494531 9.221120 8.336573 7.697451 33 H 8.978463 10.029729 10.220528 9.389413 8.261664 34 H 5.155890 6.033399 5.851864 4.713778 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094461 8.717537 7.434478 6.438746 42 H 11.895451 12.902690 12.743285 11.538727 10.407952 43 H 10.986009 12.145940 12.257743 11.220830 9.958783 44 H 6.703889 7.875575 8.210812 7.454206 6.206372 45 H 5.301614 6.350084 6.570066 5.804466 4.638555 46 H 6.367070 7.341711 7.213392 6.059433 4.839723 47 H 6.751954 7.895611 8.041552 7.077704 5.777254 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275029 4.701520 4.417222 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235225 8.259370 9.530758 9.937008 9.109770 37 H 8.321525 9.153160 10.512186 11.130698 10.464709 38 H 10.034538 10.649924 12.032402 12.830706 12.332760 39 H 8.115943 8.191271 9.489116 10.602114 10.550887 40 H 5.859803 6.114933 7.462983 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330530 8.029699 5.263588 5.198599 37 H 9.090244 9.370193 9.046068 5.700982 6.825395 38 H 10.980986 10.308053 10.831912 7.061983 8.935436 39 H 9.390443 8.351560 9.764947 4.975098 8.040534 40 H 7.078899 7.175833 7.736629 2.709712 5.586507 41 H 3.358034 5.072417 4.971994 3.152420 4.414308 42 H 3.376654 6.981779 5.190663 6.903739 5.944637 43 H 2.129093 6.970835 3.771627 6.532972 4.526656 44 H 2.967607 5.151716 2.549494 3.531449 2.453364 45 H 4.131516 4.674174 3.711529 2.388715 3.253965 46 H 4.352685 7.436748 6.379488 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850249 2.510662 48 H 3.199863 7.605611 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143834 7.368290 5.441940 42 H 10.992159 12.208852 13.901590 11.584590 9.481016 43 H 9.604299 11.088604 13.058004 11.499186 9.193495 44 H 5.524517 6.708723 8.680312 7.995894 5.790325 45 H 4.823551 5.486651 7.197584 6.331381 4.286174 46 H 5.803043 6.808355 8.363360 6.282983 3.964129 47 H 5.430699 6.943146 8.821892 7.489575 5.120618 48 H 6.718801 8.075276 9.859767 7.988813 5.621836 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438431 6.187962 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458748677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060342965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2947 2492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3197 387. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000058 0.000003361 0.000000962 2 9 0.000002128 0.000002992 0.000001325 3 9 -0.000001014 -0.000000883 -0.000000589 4 8 -0.000000590 -0.000000724 -0.000000360 5 7 0.000002844 -0.000000562 0.000000302 6 7 0.000002907 -0.000002454 0.000000066 7 7 0.000004673 -0.000001891 0.000000589 8 7 -0.000000945 0.000000680 -0.000000110 9 7 -0.000002919 -0.000005524 -0.000002236 10 6 0.000004105 -0.000002711 -0.000000044 11 6 0.000004208 -0.000000500 0.000000931 12 6 0.000001982 0.000000354 0.000000567 13 6 0.000000282 0.000000740 0.000000150 14 6 -0.000000596 0.000002132 0.000000546 15 6 -0.000002350 0.000002375 0.000000152 16 6 -0.000000797 0.000002052 0.000000288 17 6 -0.000000413 0.000002202 0.000000496 18 6 -0.000001041 0.000000720 0.000000320 19 6 -0.000002807 -0.000004317 -0.000002086 20 6 -0.000001358 -0.000000536 -0.000000528 21 6 -0.000000986 -0.000000649 -0.000000392 22 6 -0.000001349 -0.000001919 -0.000000917 23 6 -0.000002189 -0.000003137 -0.000001348 24 6 -0.000002540 -0.000003088 -0.000001388 25 6 -0.000002133 -0.000001800 -0.000000992 26 6 0.000000216 0.000001010 0.000000302 27 6 -0.000000525 -0.000000090 0.000000007 28 6 -0.000000408 0.000000181 -0.000000032 29 6 0.000000442 0.000001378 0.000000497 30 6 0.000001314 0.000002247 0.000001149 31 6 0.000001421 0.000001934 0.000000854 32 1 0.000004207 -0.000004177 -0.000000263 33 1 0.000004519 0.000000692 0.000001273 34 1 -0.000000786 -0.000000766 -0.000000373 35 1 0.000000092 0.000003122 0.000000969 36 1 -0.000000287 0.000002620 0.000000692 37 1 -0.000000418 0.000000336 0.000000009 38 1 -0.000001166 -0.000001899 -0.000000865 39 1 -0.000003158 -0.000004033 -0.000001927 40 1 -0.000002397 -0.000001771 -0.000001110 41 1 -0.000001064 -0.000001077 -0.000000573 42 1 0.000000568 0.000001455 0.000000552 43 1 0.000002053 0.000003228 0.000001407 44 1 0.000002648 0.000001487 0.000001045 45 1 0.000001889 -0.000000033 0.000000424 46 1 -0.000002998 0.000001306 -0.000000302 47 1 -0.000002960 0.000003373 0.000000317 48 1 -0.000002361 0.000002560 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 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= 8.64D-12 DEPred=-1.80D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.32296046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85707 0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00001 -0.00001 2.14914 A41 2.14847 0.00000 0.00000 0.00001 0.00001 2.14848 A42 1.92933 0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24734 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 -0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A56 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 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2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 -0.00001 -0.00001 -3.11886 D5 1.22531 0.00000 0.00000 -0.00002 -0.00002 1.22529 D6 -0.87093 -0.00000 0.00000 -0.00002 -0.00002 -0.87095 D7 -2.95284 0.00000 0.00000 -0.00002 -0.00002 -2.95285 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.794248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901382 8.099785 6.702067 2 9 0 -1.709347 11.024770 3.033210 3 9 0 2.316010 9.186767 -0.080026 4 8 0 1.179726 8.318038 4.482397 5 7 0 1.080756 11.283589 4.984201 6 7 0 2.361098 11.070181 5.349681 7 7 0 2.169893 13.016188 4.216804 8 7 0 -0.477957 7.325385 6.511308 9 7 0 3.571168 4.011395 12.033647 10 6 0 2.970119 12.136186 4.868145 11 6 0 0.988219 12.440458 4.307664 12 6 0 0.046298 10.312464 5.238155 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255448 8.315262 4.392887 15 6 0 -1.255362 7.085058 3.484837 16 6 0 -1.424486 7.891931 5.821390 17 6 0 -2.169813 7.374096 8.069768 18 6 0 -0.875859 7.028281 7.794867 19 6 0 2.817538 4.523300 11.316948 20 6 0 0.070055 6.386977 8.713329 21 6 0 -0.203030 6.285291 10.081241 22 6 0 0.691479 5.673530 10.937461 23 6 0 1.888505 5.153272 10.435220 24 6 0 2.174804 5.253319 9.071279 25 6 0 1.270590 5.864787 8.223018 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219067 9.180629 1.990384 28 6 0 1.312058 9.638367 0.689179 29 6 0 0.412566 10.539341 0.150881 30 6 0 -0.617434 11.000324 0.958867 31 6 0 -0.707415 10.540695 2.257255 32 1 0 4.028858 12.286840 4.998327 33 1 0 0.053877 12.812404 3.921394 34 1 0 1.008403 7.866686 5.325705 35 1 0 -2.084546 8.968659 4.122055 36 1 0 -2.727093 7.229963 8.978952 37 1 0 -1.115834 6.699023 10.485734 38 1 0 0.474464 5.601278 11.993156 39 1 0 3.099747 4.850855 8.684610 40 1 0 1.485541 5.937283 7.167421 41 1 0 1.940633 8.479181 2.377217 42 1 0 0.521407 10.872265 -0.870340 43 1 0 -1.345843 11.710611 0.596911 44 1 0 -0.908354 10.830174 5.203868 45 1 0 0.195578 9.918108 6.240521 46 1 0 -0.401565 6.452381 3.719440 47 1 0 -2.168136 6.509018 3.625456 48 1 0 -1.191358 7.382914 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841177 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650807 4.215838 4.781374 0.000000 5 N 5.380064 3.414386 5.618622 3.009335 0.000000 6 N 6.192406 4.683655 5.747261 3.118031 1.348478 7 N 7.487682 4.518312 5.757479 4.808699 2.185639 8 N 2.551288 5.224839 7.397073 2.801741 4.519847 9 N 9.329233 12.572952 13.232572 9.015960 10.429843 10 C 7.357331 5.147780 5.797528 4.234686 2.076074 11 C 6.301079 3.302312 5.621509 4.130564 1.343359 12 C 3.965829 2.907137 5.890827 2.415278 1.441416 13 C 3.993316 2.857718 4.868010 1.403926 2.493366 14 C 2.843912 3.065319 5.789801 2.436820 3.823411 15 C 3.753614 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959120 4.298891 17 C 1.712432 6.237496 9.477739 4.997966 5.947357 18 C 2.538716 6.272161 8.767042 4.106258 5.462218 19 C 8.172785 11.462204 12.324385 7.987086 9.424520 20 C 3.975968 7.545803 9.497696 4.781333 6.237364 21 C 4.689596 8.625914 10.863493 6.114828 7.253337 22 C 6.060853 9.842608 11.677627 6.992830 8.189359 23 C 6.749918 10.109836 11.270415 6.778954 8.242988 24 C 6.283566 9.211653 9.961844 5.607185 7.366498 25 C 4.971304 7.901871 9.003833 4.474253 6.315804 26 C 5.201647 2.364700 3.614795 2.347822 2.873776 27 C 6.351872 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067614 1.342959 4.018617 4.605157 29 C 7.736389 3.611921 2.346461 4.927956 4.935723 30 C 6.827436 2.344306 3.601858 4.779090 4.378059 31 C 5.525204 1.356578 4.054270 3.667801 3.344500 32 H 8.274200 6.195281 6.191444 4.912752 3.114164 33 H 6.218880 2.663356 5.854388 4.667075 2.126339 34 H 4.151520 4.755543 5.716151 0.971719 3.434688 35 H 2.842292 2.356682 6.088510 3.347928 4.015138 36 H 2.443598 7.126585 10.551164 6.055257 6.847600 37 H 4.412080 8.637387 11.384275 6.628036 7.490668 38 H 6.755331 10.698782 12.728266 8.018084 9.043323 39 H 7.106306 9.653131 9.809854 5.776369 7.690865 40 H 4.913050 7.292568 7.985883 3.601510 5.789066 41 H 6.503336 4.498079 2.584498 2.244266 3.924342 42 H 8.760335 4.498581 2.585749 5.967349 5.895567 43 H 7.261590 2.556965 4.498578 5.743262 5.031804 44 H 3.697537 2.321898 6.404440 3.345359 2.051926 45 H 3.620840 3.891052 6.706744 2.572892 2.055825 46 H 4.226001 4.804992 5.412765 2.561885 5.209363 47 H 3.540300 4.577473 6.403788 3.900651 5.932791 48 H 4.648094 3.726062 4.680297 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840775 6.682896 0.000000 9 N 9.796230 12.006369 7.607507 0.000000 10 C 1.318768 1.356101 6.142721 10.849788 0.000000 11 C 2.201876 1.317602 5.759314 11.722267 2.081982 12 C 2.438211 3.586494 3.289135 9.914984 3.465775 13 C 3.204458 4.416963 2.956862 9.967427 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888139 3.133950 10.287125 6.729200 16 C 4.965323 6.461600 1.301107 8.866073 6.183440 17 C 6.448958 8.093922 2.300771 7.744609 7.703686 18 C 5.726585 7.611450 1.376270 6.844334 7.031923 19 C 8.870076 11.088761 6.465766 1.159165 9.978294 20 C 6.204466 8.280972 2.455569 5.378261 7.499947 21 C 7.201220 9.237281 3.728511 4.819446 8.454478 22 C 7.945738 10.063179 4.866933 3.500988 9.153946 23 C 7.816384 10.028626 5.071026 2.586543 8.995738 24 C 6.908029 9.155768 4.228954 3.502546 8.103870 25 C 6.044948 8.246274 2.849687 4.821681 7.312593 26 C 3.639723 4.166817 4.413380 11.320057 4.272178 27 C 4.019890 4.535695 5.173063 11.537785 4.481407 28 C 4.987069 4.958799 6.515461 12.863255 5.143153 29 C 5.577283 5.074909 7.181753 13.920882 5.598533 30 C 5.306202 4.737832 6.659898 13.749191 5.426156 31 C 4.388534 4.271627 5.337400 12.510630 4.783993 32 H 2.094071 2.144406 6.871429 10.871439 1.077299 33 H 3.224688 2.146233 6.090803 12.475485 3.139757 34 H 3.477461 5.394079 1.976848 8.150308 4.720838 35 H 5.068255 5.872965 3.315119 10.915808 6.011615 36 H 7.335432 8.952035 3.340207 7.704442 8.569012 37 H 7.587827 9.486942 4.073730 5.620263 8.821284 38 H 8.809316 10.877823 5.824972 3.481227 9.984943 39 H 7.095588 9.354068 4.862767 3.484677 8.225463 40 H 5.515199 7.699700 2.492516 5.633741 6.776211 41 H 3.965554 4.901130 4.926615 10.764125 4.542934 42 H 6.489399 5.761332 8.250322 14.929349 6.365838 43 H 6.061385 5.212346 7.413740 14.637413 6.087042 44 H 3.281491 3.902379 3.765394 10.639913 4.106206 45 H 2.609663 4.194216 2.692432 8.935557 3.808065 46 H 5.622639 7.067060 2.926175 9.532421 6.707713 47 H 6.655157 7.842924 3.442572 10.482147 7.720813 48 H 5.889239 6.796281 4.133910 11.228988 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864386 3.896742 2.549638 1.529038 0.000000 16 C 5.366714 2.891773 2.504521 1.499468 2.477726 17 C 7.056530 4.643618 4.773674 3.904012 4.684160 18 C 6.702763 4.262982 4.240915 3.657031 4.327078 19 C 10.731163 8.840018 8.887346 8.883176 9.192011 20 C 7.543046 5.242790 5.253156 4.913396 5.438858 21 C 8.522872 6.303632 6.508285 6.130721 6.727523 22 C 9.478059 7.376861 7.568565 7.321252 7.830978 23 C 9.563501 7.551191 7.590085 7.509489 7.869150 24 C 8.703734 6.694650 6.549630 6.559686 6.806588 25 C 7.658276 5.494555 5.295467 5.201500 5.506347 26 C 3.282517 2.527398 1.516877 2.515965 3.004962 27 C 4.006191 3.633793 2.525196 3.555855 3.570380 28 C 4.588030 4.769668 3.793192 4.696823 4.574576 29 C 4.607002 5.105485 4.333715 5.071825 5.082255 30 C 3.983284 4.384745 3.832075 4.405577 4.702849 31 C 3.269319 3.083169 2.547179 3.132701 3.707915 32 H 3.121875 4.451569 5.122989 6.638064 7.567839 33 H 1.077284 2.825529 3.692187 4.707539 5.891281 34 H 4.685745 2.629666 1.919820 2.489255 3.020657 35 H 4.640013 2.755356 2.157844 1.089807 2.154424 36 H 7.922987 5.584539 5.823666 4.937165 5.689665 37 H 8.692506 6.476465 6.810695 6.305117 7.012920 38 H 10.300734 8.246736 8.533946 8.253629 8.808257 39 H 9.012119 7.143584 6.881354 7.027712 7.141168 40 H 7.121575 4.993566 4.564417 4.567915 4.731952 41 H 4.508375 3.890296 2.720843 3.782160 3.658523 42 H 5.430366 6.152464 5.413039 6.115312 6.038826 43 H 4.444121 5.043214 4.676256 5.093722 5.453811 44 H 2.644463 1.086535 2.182126 2.665136 4.135381 45 H 3.275128 1.087446 2.157118 2.844002 4.210130 46 H 6.175320 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815336 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222947 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713764 3.016581 2.496445 3.708829 1.398606 22 C 5.964293 4.393471 3.764014 2.446868 2.417011 23 C 6.305838 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937249 3.753167 2.447256 2.417287 25 C 4.140116 3.760037 2.478765 3.710126 1.397988 26 C 3.835227 6.192247 5.725323 10.266960 6.739080 27 C 4.829671 7.190756 6.535544 10.546593 7.370394 28 C 6.072751 8.468969 7.879742 11.890326 8.746490 29 C 6.522132 8.910455 8.509882 12.909596 9.522339 30 C 5.827313 8.131686 7.910424 12.690181 9.049159 31 C 4.498134 6.778736 6.559769 11.432951 7.716134 32 H 7.052065 8.484829 7.715525 10.082897 8.017590 33 H 5.477828 7.192287 7.023125 11.447326 8.015548 34 H 2.483000 4.227716 3.217161 7.095505 3.813926 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933465 37 H 4.824354 2.720936 2.721537 4.571225 2.155255 38 H 6.851554 5.052530 4.635228 2.666325 3.396783 39 H 6.157504 5.874781 4.619337 2.667608 3.396989 40 H 3.755090 4.029923 2.675850 4.581717 2.143748 41 H 4.850899 7.107891 6.276039 9.815128 6.929840 42 H 7.579455 9.970224 9.581982 13.932392 10.590950 43 H 6.471761 8.679163 8.599748 13.561356 9.809286 44 H 3.046473 4.663597 4.600948 9.540895 5.745920 45 H 2.627865 3.925967 3.451822 7.858036 4.312705 46 H 2.745335 4.785562 4.143153 8.473848 5.016535 47 H 2.699554 4.527722 4.395862 9.378650 5.559752 48 H 3.427597 5.714340 5.376036 10.151449 6.476101 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015691 9.055825 9.006736 7.895903 6.684591 27 C 8.710184 9.624359 9.379926 8.153298 7.059971 28 C 10.087092 11.006014 10.744007 9.499083 8.426171 29 C 10.820718 11.836563 11.702810 10.517652 9.367340 30 C 10.277206 11.386849 11.413545 10.326465 9.094299 31 C 8.920629 10.049487 10.131251 9.093649 7.833706 32 H 8.931040 9.494593 9.221101 8.336478 7.697366 33 H 8.978469 10.029719 10.220474 9.389324 8.261582 34 H 5.155919 6.033423 5.851867 4.713757 3.531397 35 H 6.800916 8.063124 8.378447 7.512698 6.140754 36 H 2.911759 4.236140 5.266604 5.286231 4.291458 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292190 9.094495 8.717557 7.434479 6.438742 42 H 11.895472 12.902711 12.743294 11.538720 10.407943 43 H 10.986020 12.145947 12.257734 11.220806 9.958760 44 H 6.703895 7.875566 8.210767 7.454129 6.206298 45 H 5.301639 6.350088 6.570021 5.804376 4.638465 46 H 6.367090 7.341743 7.213446 6.059505 4.839792 47 H 6.751952 7.895623 8.041597 7.077775 5.777322 48 H 7.782852 8.869998 8.853428 7.735786 6.466158 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389850 2.373253 2.711334 2.385617 1.380278 32 H 5.156845 5.156665 5.741443 6.295161 6.289705 33 H 3.372191 4.275074 4.701568 4.417266 3.537070 34 H 3.182257 3.590988 4.972769 5.854648 5.615363 35 H 2.707920 3.937360 4.875455 4.947002 4.035571 36 H 7.235237 8.259380 9.530765 9.937015 9.109777 37 H 8.321563 9.153202 10.512226 11.130733 10.464740 38 H 10.034565 10.649960 12.032437 12.830735 12.332780 39 H 8.115908 8.191250 9.489100 10.602092 10.550854 40 H 5.859759 6.114902 7.462958 8.459436 8.282695 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359913 3.613782 4.719057 5.486407 5.324579 47 H 3.996870 4.613470 5.525061 5.914067 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744108 0.000000 33 H 2.917119 4.151684 0.000000 34 H 4.416983 5.363589 5.229085 0.000000 35 H 2.800940 7.010841 4.403123 3.497063 0.000000 36 H 7.760235 9.330608 8.029715 5.263607 5.198594 37 H 9.090276 9.370336 9.046116 5.701028 6.825398 38 H 10.981004 10.308157 10.831924 7.062016 8.935436 39 H 9.390403 8.351395 9.764825 4.975058 8.040530 40 H 7.078856 7.175675 7.736514 2.709645 5.586503 41 H 3.358034 5.072393 4.972038 3.152425 4.414308 42 H 3.376654 6.981726 5.190707 6.903741 5.944637 43 H 2.129093 6.970790 3.771651 6.532972 4.526657 44 H 2.967609 5.151717 2.549483 3.531439 2.453362 45 H 4.131515 4.674181 3.711519 2.388703 3.253970 46 H 4.352682 7.436741 6.379507 2.562880 3.053879 47 H 4.501122 8.583166 6.690112 3.850261 2.510663 48 H 3.199862 7.605595 5.764115 3.660776 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269019 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300703 4.942762 4.289723 0.000000 40 H 4.764341 4.284693 4.941952 2.467357 0.000000 41 H 8.181144 8.846411 10.143878 7.368276 5.441912 42 H 10.992164 12.208887 13.901620 11.584571 9.480992 43 H 9.604305 11.088631 13.058019 11.499148 9.193458 44 H 5.524544 6.708768 8.680321 7.995793 5.790221 45 H 4.823602 5.486725 7.197612 6.331258 4.286038 46 H 5.803031 6.808358 8.363383 6.283071 3.964224 47 H 5.430664 6.943116 8.821889 7.489669 5.120718 48 H 6.718782 8.075273 9.859781 7.988882 5.621903 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375703 6.438426 6.187959 4.650315 4.327088 47 H 4.724577 6.817899 6.074934 4.769782 4.903836 48 H 3.318899 5.105520 4.706290 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458118898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059713257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000211 0.000003630 0.000001129 2 9 0.000001929 0.000003043 0.000001482 3 9 -0.000001428 -0.000000705 -0.000000281 4 8 -0.000000354 -0.000000799 -0.000000256 5 7 0.000002940 -0.000001086 0.000001143 6 7 0.000003089 -0.000002283 -0.000000423 7 7 0.000004835 -0.000001703 0.000000697 8 7 -0.000000985 0.000000635 -0.000000085 9 7 -0.000003045 -0.000005474 -0.000002409 10 6 0.000003763 -0.000002889 0.000000285 11 6 0.000004216 -0.000000688 0.000000109 12 6 0.000002080 0.000000654 0.000000638 13 6 0.000000160 0.000000502 0.000000610 14 6 -0.000000436 0.000002253 0.000000407 15 6 -0.000002431 0.000002299 0.000000137 16 6 -0.000000615 0.000001706 0.000000832 17 6 -0.000000531 0.000002213 0.000000566 18 6 -0.000000847 0.000000953 -0.000000364 19 6 -0.000002551 -0.000004467 -0.000001753 20 6 -0.000001424 -0.000000556 -0.000000454 21 6 -0.000001061 -0.000000553 -0.000000213 22 6 -0.000001637 -0.000001741 -0.000000857 23 6 -0.000002047 -0.000003196 -0.000001419 24 6 -0.000002700 -0.000003012 -0.000001744 25 6 -0.000001857 -0.000001998 -0.000001143 26 6 0.000000740 0.000000594 0.000000423 27 6 -0.000000227 -0.000000230 -0.000000261 28 6 -0.000000133 0.000000077 -0.000000336 29 6 0.000000729 0.000001164 0.000000549 30 6 0.000001294 0.000002417 0.000000799 31 6 0.000000902 0.000002312 0.000000770 32 1 0.000004207 -0.000004171 -0.000000243 33 1 0.000004379 0.000000953 0.000001206 34 1 -0.000000878 -0.000000654 -0.000000542 35 1 -0.000000024 0.000003176 0.000000879 36 1 -0.000000313 0.000002536 0.000000753 37 1 -0.000000360 0.000000372 0.000000010 38 1 -0.000001170 -0.000001875 -0.000000747 39 1 -0.000003126 -0.000004089 -0.000001937 40 1 -0.000002443 -0.000001812 -0.000001016 41 1 -0.000001207 -0.000000952 -0.000000504 42 1 0.000000568 0.000001456 0.000000561 43 1 0.000001979 0.000003255 0.000001443 44 1 0.000002507 0.000001521 0.000001056 45 1 0.000001878 -0.000000128 0.000000347 46 1 -0.000002956 0.000001345 -0.000000289 47 1 -0.000002903 0.000003465 0.000000341 48 1 -0.000002294 0.000002531 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000106 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.00D-11 DEPred=-2.79D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.70418933D-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: 0.32995 0.67005 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 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.075593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099825 6.702082 2 9 0 -1.709362 11.024754 3.033190 3 9 0 2.316033 9.186770 -0.080010 4 8 0 1.179732 8.318062 4.482413 5 7 0 1.080733 11.283608 4.984204 6 7 0 2.361069 11.070218 5.349716 7 7 0 2.169873 13.016203 4.216800 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571158 4.011340 12.033620 10 6 0 2.970091 12.136220 4.868176 11 6 0 0.988202 12.440464 4.307642 12 6 0 0.046278 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315260 4.392888 15 6 0 -1.255338 7.085049 3.484847 16 6 0 -1.424482 7.891937 5.821393 17 6 0 -2.169798 7.374132 8.069781 18 6 0 -0.875852 7.028292 7.794871 19 6 0 2.817531 4.523257 11.316927 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203000 6.285331 10.081247 22 6 0 0.691505 5.673556 10.937462 23 6 0 1.888502 5.153244 10.435206 24 6 0 2.174775 5.253251 9.071256 25 6 0 1.270565 5.864732 8.223002 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412574 10.539327 0.150878 30 6 0 -0.617435 11.000304 0.958854 31 6 0 -0.707420 10.540684 2.257244 32 1 0 4.028826 12.286886 4.998380 33 1 0 0.053866 12.812396 3.921346 34 1 0 1.008404 7.866704 5.325717 35 1 0 -2.084545 8.968646 4.122046 36 1 0 -2.727072 7.230011 8.978971 37 1 0 -1.115780 6.699106 10.485750 38 1 0 0.474510 5.601336 11.993163 39 1 0 3.099695 4.850745 8.684576 40 1 0 1.485494 5.937198 7.167398 41 1 0 1.940650 8.479198 2.377238 42 1 0 0.521418 10.872244 -0.870346 43 1 0 -1.345849 11.710582 0.596888 44 1 0 -0.908377 10.830183 5.203853 45 1 0 0.195551 9.918129 6.240521 46 1 0 -0.401536 6.452382 3.719462 47 1 0 -2.168107 6.509002 3.625462 48 1 0 -1.191327 7.382898 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380028 3.414395 5.618626 3.009329 0.000000 6 N 6.192362 4.683670 5.747289 3.118034 1.348478 7 N 7.487648 4.518325 5.757473 4.808686 2.185639 8 N 2.551289 5.224847 7.397068 2.801742 4.519859 9 N 9.329232 12.572971 13.232552 9.015957 10.429878 10 C 7.357290 5.147796 5.797550 4.234682 2.076074 11 C 6.301050 3.302319 5.621490 4.130548 1.343359 12 C 3.965796 2.907139 5.890828 2.415277 1.441415 13 C 3.993303 2.857718 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823411 15 C 3.753636 3.991417 5.466271 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947331 18 C 2.538716 6.272164 8.767035 4.106252 5.462214 19 C 8.172784 11.462221 12.324366 7.987083 9.424552 20 C 3.975968 7.545812 9.497685 4.781328 6.237373 21 C 4.689597 8.625912 10.863472 6.114809 7.253316 22 C 6.060854 9.842611 11.677605 6.992813 8.189351 23 C 6.749918 10.109851 11.270398 6.778950 8.243014 24 C 6.283564 9.211678 9.961837 5.607197 7.366555 25 C 4.971302 7.901894 9.003829 4.474268 6.315858 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611921 2.346460 4.927956 4.935731 30 C 6.827430 2.344306 3.601858 4.779091 4.378069 31 C 5.525195 1.356578 4.054270 3.667801 3.344509 32 H 8.274156 6.195300 6.191480 4.912751 3.114164 33 H 6.218860 2.663354 5.854350 4.667056 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088509 3.347929 4.015141 36 H 2.443599 7.126578 10.551159 6.055246 6.847568 37 H 4.412083 8.637374 11.384248 6.628005 7.490617 38 H 6.755333 10.698779 12.728238 8.018061 9.043297 39 H 7.106303 9.653164 9.809853 5.776393 7.690949 40 H 4.913046 7.292600 7.985890 3.601548 5.789151 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697506 2.321898 6.404439 3.345359 2.051926 45 H 3.620797 3.891051 6.706746 2.572892 2.055824 46 H 4.226019 4.804993 5.412767 2.561887 5.209361 47 H 3.540336 4.577472 6.403786 3.900652 5.932791 48 H 4.648115 3.726064 4.680293 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796256 12.006408 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849817 0.000000 11 C 2.201876 1.317602 5.759327 11.722309 2.081982 12 C 2.438211 3.586494 3.289151 9.915016 3.465775 13 C 3.204466 4.416959 2.956867 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133934 10.287092 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448919 8.093897 2.300771 7.744608 7.703650 18 C 5.726570 7.611446 1.376270 6.844333 7.031909 19 C 8.870098 11.088796 6.465764 1.159165 9.978319 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201179 9.237256 3.728509 4.819446 8.454438 22 C 7.945710 10.063168 4.866931 3.500989 9.153918 23 C 7.816400 10.028653 5.071024 2.586543 8.995755 24 C 6.908087 9.155828 4.228953 3.502546 8.103929 25 C 6.045002 8.246329 2.849687 4.821681 7.312647 26 C 3.639741 4.166816 4.413382 11.320059 4.272192 27 C 4.019914 4.535688 5.173060 11.537776 4.481422 28 C 4.987096 4.958796 6.515458 12.863244 5.143175 29 C 5.577311 5.074913 7.181752 13.920877 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426182 31 C 4.388555 4.271635 5.337404 12.510639 4.784013 32 H 2.094071 2.144407 6.871432 10.871464 1.077299 33 H 3.224688 2.146233 6.090819 12.475533 3.139757 34 H 3.477467 5.394075 1.976847 8.150307 4.720840 35 H 5.068261 5.872969 3.315120 10.915808 6.011621 36 H 7.335384 8.952003 3.340207 7.704442 8.568967 37 H 7.587749 9.486884 4.073725 5.620265 8.821207 38 H 8.809265 10.877791 5.824969 3.481228 9.984892 39 H 7.095682 9.354160 4.862768 3.484676 8.225561 40 H 5.515296 7.699787 2.492518 5.633740 6.776306 41 H 3.965573 4.901117 4.926610 10.764108 4.542943 42 H 6.489428 5.761338 8.250321 14.929342 6.365867 43 H 6.061409 5.212361 7.413743 14.637422 6.087069 44 H 3.281489 3.902382 3.765414 10.639952 4.106206 45 H 2.609657 4.194217 2.692450 8.935596 3.808061 46 H 5.622644 7.067053 2.926152 9.532377 6.707714 47 H 6.655161 7.842921 3.442554 10.482108 7.720816 48 H 5.889250 6.796279 4.133896 11.228953 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477726 17 C 7.056513 4.643598 4.773665 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731201 8.840048 8.887351 8.883170 9.191981 20 C 7.543061 5.242804 5.253157 4.913393 5.438841 21 C 8.522860 6.303621 6.508273 6.130716 6.727516 22 C 9.478058 7.376861 7.568557 7.321247 7.830963 23 C 9.563533 7.551217 7.590089 7.509483 7.869123 24 C 8.703793 6.694698 6.549648 6.559682 6.806551 25 C 7.658330 5.494603 5.295486 5.201497 5.506312 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555855 3.570379 28 C 4.588013 4.769669 3.793192 4.696823 4.574575 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692173 4.707534 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584515 5.823655 4.937167 5.689677 37 H 8.692465 6.476430 6.810671 6.305112 7.012923 38 H 10.300718 8.246723 8.533931 8.253624 8.808248 39 H 9.012203 7.143651 6.881382 7.027708 7.141122 40 H 7.121655 4.993639 4.564452 4.567912 4.731903 41 H 4.508353 3.890295 2.720843 3.782159 3.658522 42 H 5.430355 6.152466 5.413039 6.115311 6.038825 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710125 1.397988 26 C 3.835226 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509879 12.909592 9.522336 30 C 5.827312 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484786 7.715506 10.082916 8.017581 33 H 5.477830 7.192282 7.023135 11.447370 8.015571 34 H 2.482996 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396988 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561364 9.809289 44 H 3.046475 4.663584 4.600957 9.540931 5.745941 45 H 2.627857 3.925938 3.451821 7.858073 4.312721 46 H 2.745333 4.785567 4.143140 8.473806 5.016510 47 H 2.699555 4.527740 4.395856 9.378613 5.559734 48 H 3.427597 5.714349 5.376029 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055816 9.006737 7.895915 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743998 9.499083 8.426174 29 C 10.820705 11.836551 11.702806 10.517657 9.367346 30 C 10.277198 11.386843 11.413549 10.326477 9.094311 31 C 8.920622 10.049483 10.131257 9.093665 7.833722 32 H 8.930989 9.494554 9.221113 8.336537 7.697418 33 H 8.978471 10.029732 10.220513 9.389383 8.261636 34 H 5.155900 6.033408 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438742 42 H 11.895459 12.902698 12.743288 11.538723 10.407947 43 H 10.986015 12.145944 12.257741 11.220821 9.958774 44 H 6.703895 7.875576 8.210799 7.454180 6.206347 45 H 5.301627 6.350089 6.570053 5.804436 4.638525 46 H 6.367074 7.341719 7.213408 6.059455 4.839744 47 H 6.751950 7.895612 8.041565 7.077726 5.777276 48 H 7.782842 8.869982 8.853399 7.735748 6.466124 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156690 5.741477 6.295198 6.289738 33 H 3.372166 4.275040 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321540 9.153176 10.512201 11.130712 10.464722 38 H 10.034549 10.649937 12.032415 12.830718 12.332769 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859785 6.114919 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996869 4.613469 5.525059 5.914065 5.448594 48 H 2.664277 3.040381 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917098 4.151683 0.000000 34 H 4.416984 5.363591 5.229079 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760230 9.330555 8.029708 5.263594 5.198597 37 H 9.090258 9.370245 9.046093 5.700999 6.825398 38 H 10.980994 10.308091 10.831924 7.061995 8.935437 39 H 9.390428 8.351498 9.764903 4.975083 8.040532 40 H 7.078882 7.175773 7.736586 2.709686 5.586505 41 H 3.358034 5.072411 4.972005 3.152421 4.414308 42 H 3.376654 6.981766 5.190674 6.903739 5.944637 43 H 2.129093 6.970824 3.771633 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711527 2.388712 3.253966 46 H 4.352684 7.436745 6.379492 2.562868 3.053879 47 H 4.501121 8.583171 6.690103 3.850252 2.510663 48 H 3.199863 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846382 10.143849 7.368282 5.441927 42 H 10.992160 12.208866 13.901602 11.584580 9.481005 43 H 9.604301 11.088616 13.058012 11.499171 9.193480 44 H 5.524528 6.708744 8.680320 7.995859 5.790288 45 H 4.823569 5.486681 7.197598 6.331338 4.286125 46 H 5.803039 6.808354 8.363365 6.283011 3.964160 47 H 5.430686 6.943132 8.821888 7.489606 5.120652 48 H 6.718794 8.075274 9.859770 7.988834 5.621858 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458434751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060029057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3417 3305. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000104 0.000003447 0.000001012 2 9 0.000002071 0.000003004 0.000001363 3 9 -0.000001135 -0.000000825 -0.000000495 4 8 -0.000000530 -0.000000717 -0.000000336 5 7 0.000003063 -0.000000731 0.000000547 6 7 0.000002911 -0.000002351 -0.000000094 7 7 0.000004766 -0.000001800 0.000000608 8 7 -0.000001004 0.000000661 0.000000006 9 7 -0.000003001 -0.000005469 -0.000002321 10 6 0.000003946 -0.000002870 0.000000064 11 6 0.000004184 -0.000000486 0.000000750 12 6 0.000002064 0.000000440 0.000000579 13 6 0.000000253 0.000000550 0.000000256 14 6 -0.000000602 0.000002161 0.000000469 15 6 -0.000002369 0.000002378 0.000000171 16 6 -0.000000606 0.000001899 0.000000473 17 6 -0.000000457 0.000002199 0.000000554 18 6 -0.000000874 0.000000789 -0.000000042 19 6 -0.000002528 -0.000004507 -0.000001804 20 6 -0.000001387 -0.000000559 -0.000000435 21 6 -0.000001054 -0.000000565 -0.000000489 22 6 -0.000001542 -0.000001818 -0.000000856 23 6 -0.000002170 -0.000003134 -0.000001441 24 6 -0.000002545 -0.000003071 -0.000001590 25 6 -0.000002183 -0.000001788 -0.000001053 26 6 0.000000402 0.000000867 0.000000336 27 6 -0.000000398 -0.000000134 -0.000000128 28 6 -0.000000307 0.000000111 -0.000000051 29 6 0.000000501 0.000001334 0.000000515 30 6 0.000001319 0.000002304 0.000000995 31 6 0.000001178 0.000002115 0.000000851 32 1 0.000004204 -0.000004163 -0.000000264 33 1 0.000004427 0.000000763 0.000001234 34 1 -0.000000828 -0.000000743 -0.000000406 35 1 0.000000055 0.000003160 0.000000933 36 1 -0.000000292 0.000002605 0.000000701 37 1 -0.000000375 0.000000333 0.000000012 38 1 -0.000001157 -0.000001907 -0.000000772 39 1 -0.000003122 -0.000004063 -0.000001918 40 1 -0.000002408 -0.000001785 -0.000001060 41 1 -0.000001113 -0.000001041 -0.000000556 42 1 0.000000566 0.000001461 0.000000547 43 1 0.000002043 0.000003227 0.000001426 44 1 0.000002528 0.000001521 0.000001033 45 1 0.000001878 -0.000000072 0.000000440 46 1 -0.000002974 0.000001304 -0.000000292 47 1 -0.000002951 0.000003398 0.000000323 48 1 -0.000002344 0.000002567 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000023 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= -1.00D-11 DEPred=-6.08D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.68091883D-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: 0.87363 0.12637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.307326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099820 6.702080 2 9 0 -1.709359 11.024756 3.033193 3 9 0 2.316031 9.186770 -0.080012 4 8 0 1.179731 8.318057 4.482411 5 7 0 1.080736 11.283605 4.984204 6 7 0 2.361073 11.070212 5.349709 7 7 0 2.169874 13.016202 4.216802 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571160 4.011348 12.033623 10 6 0 2.970094 12.136215 4.868171 11 6 0 0.988202 12.440463 4.307646 12 6 0 0.046280 10.312477 5.238152 13 6 0 0.063994 9.133618 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255341 7.085050 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523264 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285327 10.081246 22 6 0 0.691502 5.673554 10.937462 23 6 0 1.888502 5.153248 10.435208 24 6 0 2.174778 5.253259 9.071259 25 6 0 1.270567 5.864738 8.223003 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990393 28 6 0 1.312071 9.638367 0.689186 29 6 0 0.412574 10.539330 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707418 10.540686 2.257246 32 1 0 4.028830 12.286880 4.998370 33 1 0 0.053865 12.812398 3.921355 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084545 8.968647 4.122047 36 1 0 -2.727074 7.230005 8.978969 37 1 0 -1.115786 6.699098 10.485748 38 1 0 0.474506 5.601331 11.993163 39 1 0 3.099701 4.850757 8.684580 40 1 0 1.485499 5.937206 7.167401 41 1 0 1.940648 8.479195 2.377235 42 1 0 0.521418 10.872248 -0.870344 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908374 10.830180 5.203856 45 1 0 0.195555 9.918125 6.240521 46 1 0 -0.401541 6.452382 3.719459 47 1 0 -2.168111 6.509004 3.625461 48 1 0 -1.191330 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380032 3.414393 5.618625 3.009330 0.000000 6 N 6.192368 4.683667 5.747282 3.118033 1.348478 7 N 7.487651 4.518322 5.757475 4.808689 2.185639 8 N 2.551289 5.224846 7.397068 2.801742 4.519858 9 N 9.329232 12.572968 13.232554 9.015957 10.429873 10 C 7.357295 5.147793 5.797545 4.234683 2.076074 11 C 6.301052 3.302317 5.621494 4.130552 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959119 4.298887 17 C 1.712432 6.237491 9.477734 4.997957 5.947333 18 C 2.538716 6.272164 8.767036 4.106252 5.462215 19 C 8.172785 11.462218 12.324369 7.987083 9.424547 20 C 3.975968 7.545810 9.497686 4.781328 6.237372 21 C 4.689597 8.625911 10.863474 6.114810 7.253317 22 C 6.060853 9.842610 11.677607 6.992814 8.189350 23 C 6.749918 10.109849 11.270400 6.778950 8.243010 24 C 6.283564 9.211674 9.961838 5.607195 7.366547 25 C 4.971302 7.901891 9.003830 4.474266 6.315851 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274161 6.195296 6.191472 4.912752 3.114164 33 H 6.218861 2.663354 5.854358 4.667060 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055247 6.847572 37 H 4.412082 8.637374 11.384251 6.628008 7.490621 38 H 6.755333 10.698778 12.728241 8.018063 9.043299 39 H 7.106304 9.653160 9.809853 5.776390 7.690939 40 H 4.913047 7.292596 7.985890 3.601544 5.789142 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031811 44 H 3.697508 2.321898 6.404439 3.345359 2.051926 45 H 3.620802 3.891052 6.706745 2.572891 2.055824 46 H 4.226017 4.804993 5.412768 2.561886 5.209361 47 H 3.540332 4.577472 6.403787 3.900652 5.932791 48 H 4.648113 3.726064 4.680294 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796253 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849814 0.000000 11 C 2.201876 1.317602 5.759325 11.722302 2.081982 12 C 2.438211 3.586494 3.289148 9.915010 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695409 6.888137 3.133936 10.287097 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448925 8.093900 2.300771 7.744609 7.703654 18 C 5.726572 7.611446 1.376269 6.844333 7.031911 19 C 8.870096 11.088791 6.465765 1.159165 9.978316 20 C 6.204464 8.280979 2.455568 5.378261 7.499946 21 C 7.201184 9.237258 3.728509 4.819447 8.454443 22 C 7.945713 10.063167 4.866931 3.500989 9.153921 23 C 7.816398 10.028649 5.071024 2.586543 8.995753 24 C 6.908081 9.155822 4.228953 3.502546 8.103923 25 C 6.044996 8.246323 2.849687 4.821681 7.312641 26 C 3.639737 4.166816 4.413382 11.320058 4.272189 27 C 4.019908 4.535690 5.173061 11.537777 4.481419 28 C 4.987090 4.958797 6.515458 12.863245 5.143170 29 C 5.577304 5.074912 7.181752 13.920877 5.598553 30 C 5.306221 4.737839 6.659899 13.749194 5.426176 31 C 4.388550 4.271633 5.337404 12.510637 4.784009 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475525 3.139757 34 H 3.477467 5.394078 1.976846 8.150307 4.720841 35 H 5.068259 5.872968 3.315120 10.915808 6.011620 36 H 7.335391 8.952006 3.340207 7.704442 8.568973 37 H 7.587759 9.486889 4.073726 5.620265 8.821215 38 H 8.809271 10.877792 5.824970 3.481228 9.984898 39 H 7.095672 9.354150 4.862768 3.484676 8.225551 40 H 5.515286 7.699778 2.492518 5.633741 6.776297 41 H 3.965568 4.901121 4.926610 10.764110 4.542942 42 H 6.489421 5.761336 8.250321 14.929342 6.365860 43 H 6.061403 5.212357 7.413743 14.637420 6.087063 44 H 3.281490 3.902381 3.765410 10.639945 4.106206 45 H 2.609658 4.194217 2.692448 8.935589 3.808062 46 H 5.622642 7.067054 2.926154 9.532383 6.707714 47 H 6.655160 7.842922 3.442557 10.482114 7.720815 48 H 5.889247 6.796279 4.133898 11.228957 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731195 8.840043 8.887350 8.883171 9.191985 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522859 6.303621 6.508274 6.130716 6.727517 22 C 9.478056 7.376859 7.568557 7.321247 7.830965 23 C 9.563528 7.551213 7.590088 7.509484 7.869127 24 C 8.703785 6.694692 6.549645 6.559682 6.806555 25 C 7.658323 5.494597 5.295483 5.201497 5.506316 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006176 3.633794 2.525196 3.555855 3.570380 28 C 4.588016 4.769669 3.793192 4.696823 4.574576 29 C 4.606992 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692176 4.707535 5.891272 34 H 4.685742 2.629671 1.919821 2.489252 3.020648 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922967 5.584518 5.823656 4.937167 5.689675 37 H 8.692467 6.476432 6.810672 6.305112 7.012923 38 H 10.300717 8.246723 8.533932 8.253624 8.808249 39 H 9.012193 7.143642 6.881378 7.027709 7.141128 40 H 7.121647 4.993630 4.564448 4.567913 4.731909 41 H 4.508358 3.890295 2.720843 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890316 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131682 7.910423 12.690184 9.049160 31 C 4.498133 6.778731 6.559769 11.432957 7.716136 32 H 7.052059 8.484792 7.715510 10.082915 8.017584 33 H 5.477829 7.192280 7.023133 11.447363 8.015566 34 H 2.482996 4.227705 3.217154 7.095503 3.813921 35 H 2.117255 4.258446 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107884 6.276031 9.815114 6.929830 42 H 7.579455 9.970221 9.581979 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561362 9.809288 44 H 3.046474 4.663584 4.600954 9.540925 5.745936 45 H 2.627859 3.925942 3.451820 7.858067 4.312718 46 H 2.745333 4.785566 4.143141 8.473811 5.016512 47 H 2.699555 4.527738 4.395857 9.378619 5.559737 48 H 3.427598 5.714348 5.376030 10.151420 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624344 9.379919 8.153300 7.059976 28 C 10.087077 11.005999 10.743998 9.499083 8.426173 29 C 10.820706 11.836552 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413548 10.326476 9.094309 31 C 8.920622 10.049483 10.131256 9.093663 7.833720 32 H 8.930995 9.494559 9.221112 8.336531 7.697414 33 H 8.978468 10.029727 10.220506 9.389375 8.261629 34 H 5.155902 6.033409 5.851864 4.713768 3.531411 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292170 9.094475 8.717544 7.434476 6.438742 42 H 11.895460 12.902699 12.743288 11.538722 10.407947 43 H 10.986014 12.145944 12.257739 11.220819 9.958772 44 H 6.703893 7.875573 8.210793 7.454173 6.206340 45 H 5.301626 6.350087 6.570047 5.804428 4.638516 46 H 6.367076 7.341722 7.213413 6.059461 4.839750 47 H 6.751952 7.895615 8.041570 7.077733 5.777282 48 H 7.782844 8.869984 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156685 5.741469 6.295190 6.289731 33 H 3.372172 4.275048 4.701540 4.417239 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035571 36 H 7.235230 8.259374 9.530761 9.937011 9.109773 37 H 8.321542 9.153178 10.512204 11.130714 10.464723 38 H 10.034550 10.649939 12.032417 12.830719 12.332769 39 H 8.115926 8.191260 9.489107 10.602102 10.550871 40 H 5.859783 6.114918 7.462971 8.459450 8.282714 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170401 5.230877 4.258358 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917103 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330562 8.029707 5.263595 5.198597 37 H 9.090259 9.370256 9.046092 5.701002 6.825397 38 H 10.980994 10.308099 10.831920 7.061997 8.935437 39 H 9.390425 8.351488 9.764894 4.975080 8.040532 40 H 7.078879 7.175764 7.736579 2.709682 5.586505 41 H 3.358034 5.072408 4.972012 3.152422 4.414307 42 H 3.376654 6.981757 5.190681 6.903740 5.944637 43 H 2.129093 6.970816 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531444 2.453364 45 H 4.131516 4.674177 3.711525 2.388710 3.253967 46 H 4.352684 7.436745 6.379496 2.562868 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199863 7.605604 5.764103 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846385 10.143852 7.368282 5.441926 42 H 10.992161 12.208868 13.901603 11.584579 9.481004 43 H 9.604302 11.088617 13.058012 11.499168 9.193478 44 H 5.524528 6.708744 8.680317 7.995850 5.790279 45 H 4.823573 5.486684 7.197597 6.331327 4.286115 46 H 5.803037 6.808354 8.363367 6.283018 3.964167 47 H 5.430684 6.943131 8.821889 7.489614 5.120660 48 H 6.718793 8.075274 9.859772 7.988840 5.621863 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105520 4.706293 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458780993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060375297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000012 0.000003415 0.000001009 2 9 0.000002160 0.000002954 0.000001300 3 9 -0.000001048 -0.000000860 -0.000000556 4 8 -0.000000527 -0.000000725 -0.000000346 5 7 0.000002831 -0.000000608 0.000000378 6 7 0.000002904 -0.000002400 0.000000115 7 7 0.000004662 -0.000001947 0.000000583 8 7 -0.000000971 0.000000610 -0.000000052 9 7 -0.000002894 -0.000005573 -0.000002224 10 6 0.000004042 -0.000002671 -0.000000038 11 6 0.000004286 -0.000000504 0.000000805 12 6 0.000002049 0.000000444 0.000000571 13 6 0.000000195 0.000000626 0.000000185 14 6 -0.000000589 0.000002152 0.000000463 15 6 -0.000002356 0.000002374 0.000000165 16 6 -0.000000730 0.000002024 0.000000345 17 6 -0.000000432 0.000002241 0.000000541 18 6 -0.000000943 0.000000748 0.000000146 19 6 -0.000002947 -0.000004200 -0.000002198 20 6 -0.000001381 -0.000000558 -0.000000415 21 6 -0.000000989 -0.000000572 -0.000000467 22 6 -0.000001347 -0.000001885 -0.000000918 23 6 -0.000002060 -0.000003219 -0.000001293 24 6 -0.000002567 -0.000003128 -0.000001376 25 6 -0.000002170 -0.000001824 -0.000001000 26 6 0.000000275 0.000000985 0.000000282 27 6 -0.000000476 -0.000000110 0.000000011 28 6 -0.000000318 0.000000139 -0.000000088 29 6 0.000000399 0.000001394 0.000000524 30 6 0.000001291 0.000002245 0.000001159 31 6 0.000001271 0.000002055 0.000000824 32 1 0.000004200 -0.000004178 -0.000000240 33 1 0.000004522 0.000000702 0.000001253 34 1 -0.000000805 -0.000000772 -0.000000373 35 1 0.000000084 0.000003127 0.000000961 36 1 -0.000000278 0.000002608 0.000000689 37 1 -0.000000368 0.000000357 0.000000015 38 1 -0.000001153 -0.000001876 -0.000000836 39 1 -0.000003177 -0.000004066 -0.000001931 40 1 -0.000002409 -0.000001801 -0.000001102 41 1 -0.000001070 -0.000001064 -0.000000550 42 1 0.000000578 0.000001453 0.000000530 43 1 0.000002062 0.000003204 0.000001412 44 1 0.000002610 0.000001493 0.000001042 45 1 0.000001882 -0.000000061 0.000000448 46 1 -0.000002983 0.000001303 -0.000000298 47 1 -0.000002955 0.000003390 0.000000323 48 1 -0.000002345 0.000002561 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005573 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000055 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.41D-11 DEPred=-1.31D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.53817681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00001 0.00001 2.14915 A41 2.14847 -0.00000 0.00000 -0.00001 -0.00001 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D5 1.22530 -0.00000 0.00000 0.00002 0.00002 1.22533 D6 -0.87094 0.00000 0.00000 0.00003 0.00003 -0.87091 D7 -2.95284 -0.00000 0.00000 0.00003 0.00003 -2.95282 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.185324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901338 8.099894 6.702110 2 9 0 -1.709388 11.024724 3.033154 3 9 0 2.316072 9.186774 -0.079982 4 8 0 1.179743 8.318106 4.482442 5 7 0 1.080693 11.283644 4.984209 6 7 0 2.361017 11.070286 5.349784 7 7 0 2.169840 13.016228 4.216791 8 7 0 -0.477954 7.325373 6.511305 9 7 0 3.571139 4.011236 12.033570 10 6 0 2.970044 12.136281 4.868234 11 6 0 0.988174 12.440473 4.307599 12 6 0 0.046242 10.312509 5.238145 13 6 0 0.063990 9.133639 4.235436 14 6 0 -1.255433 8.315256 4.392890 15 6 0 -1.255294 7.085034 3.484865 16 6 0 -1.424475 7.891949 5.821400 17 6 0 -2.169770 7.374196 8.069807 18 6 0 -0.875839 7.028314 7.794879 19 6 0 2.817516 4.523177 11.316889 20 6 0 0.070066 6.386975 8.713325 21 6 0 -0.202949 6.285397 10.081259 22 6 0 0.691549 5.673596 10.937462 23 6 0 1.888495 5.153191 10.435180 24 6 0 2.174725 5.253133 9.071216 25 6 0 1.270522 5.864640 8.222973 26 6 0 0.188453 9.632097 2.808213 27 6 0 1.219098 9.180648 1.990412 28 6 0 1.312096 9.638362 0.689199 29 6 0 0.412586 10.539298 0.150869 30 6 0 -0.617441 11.000268 0.958829 31 6 0 -0.707429 10.540663 2.257224 32 1 0 4.028771 12.286968 4.998480 33 1 0 0.053850 12.812379 3.921251 34 1 0 1.008407 7.866737 5.325738 35 1 0 -2.084545 8.968624 4.122032 36 1 0 -2.727034 7.230095 8.979006 37 1 0 -1.115687 6.699246 10.485780 38 1 0 0.474589 5.601427 11.993174 39 1 0 3.099607 4.850556 8.684518 40 1 0 1.485416 5.937056 7.167359 41 1 0 1.940678 8.479229 2.377273 42 1 0 0.521434 10.872204 -0.870358 43 1 0 -1.345865 11.710526 0.596846 44 1 0 -0.908418 10.830201 5.203824 45 1 0 0.195502 9.918170 6.240521 46 1 0 -0.401485 6.452385 3.719501 47 1 0 -2.168055 6.508974 3.625476 48 1 0 -1.191273 7.382869 2.439849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841138 0.000000 3 F 8.625511 5.410546 0.000000 4 O 4.650781 4.215839 4.781375 0.000000 5 N 5.379965 3.414412 5.618635 3.009318 0.000000 6 N 6.192285 4.683700 5.747346 3.118041 1.348479 7 N 7.487590 4.518351 5.757461 4.808660 2.185639 8 N 2.551289 5.224861 7.397058 2.801743 4.519880 9 N 9.329231 12.573006 13.232518 9.015955 10.429944 10 C 7.357217 5.147830 5.797595 4.234675 2.076074 11 C 6.301001 3.302333 5.621454 4.130518 1.343359 12 C 3.965739 2.907142 5.890830 2.415275 1.441415 13 C 3.993279 2.857719 4.868011 1.403926 2.493365 14 C 2.843920 3.065318 5.789799 2.436823 3.823411 15 C 3.753674 3.991416 5.466269 2.906034 5.033209 16 C 1.732055 4.203543 7.105953 2.959116 4.298878 17 C 1.712432 6.237482 9.477725 4.997938 5.947285 18 C 2.538715 6.272171 8.767022 4.106241 5.462208 19 C 8.172783 11.462253 12.324335 7.987080 9.424611 20 C 3.975968 7.545828 9.497666 4.781320 6.237391 21 C 4.689600 8.625913 10.863437 6.114776 7.253284 22 C 6.060856 9.842620 11.677567 6.992786 8.189340 23 C 6.749916 10.109880 11.270370 6.778946 8.243063 24 C 6.283560 9.211721 9.961824 5.607219 7.366655 25 C 4.971298 7.901934 9.003822 4.474294 6.315950 26 C 5.201624 2.364701 3.614796 2.347823 2.873788 27 C 6.351859 3.614409 2.343058 2.637374 3.661225 28 C 7.501667 4.067615 1.342959 4.018618 4.605173 29 C 7.736378 3.611921 2.346460 4.927956 4.935747 30 C 6.827418 2.344306 3.601858 4.779091 4.378088 31 C 5.525179 1.356578 4.054270 3.667802 3.344526 32 H 8.274077 6.195339 6.191551 4.912750 3.114165 33 H 6.218829 2.663351 5.854274 4.667018 2.126339 34 H 4.151489 4.755548 5.716144 0.971719 3.434694 35 H 2.842296 2.356681 6.088509 3.347931 4.015146 36 H 2.443601 7.126568 10.551150 6.055225 6.847513 37 H 4.412088 8.637354 11.384203 6.627954 7.490532 38 H 6.755337 10.698779 12.728192 8.018022 9.043259 39 H 7.106298 9.653223 9.809851 5.776437 7.691094 40 H 4.913037 7.292654 7.985901 3.601613 5.789296 41 H 6.503324 4.498078 2.584500 2.244264 3.924339 42 H 8.760328 4.498581 2.585748 5.967349 5.895593 43 H 7.261570 2.556964 4.498578 5.743262 5.031835 44 H 3.697454 2.321896 6.404436 3.345359 2.051927 45 H 3.620719 3.891051 6.706752 2.572892 2.055822 46 H 4.226051 4.804994 5.412769 2.561889 5.209357 47 H 3.540396 4.577469 6.403782 3.900654 5.932790 48 H 4.648152 3.726065 4.680288 3.266278 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840792 6.682922 0.000000 9 N 9.796304 12.006480 7.607501 0.000000 10 C 1.318768 1.356101 6.142737 10.849872 0.000000 11 C 2.201876 1.317601 5.759349 11.722387 2.081982 12 C 2.438211 3.586493 3.289180 9.915076 3.465775 13 C 3.204481 4.416950 2.956876 9.967447 4.226279 14 C 4.645917 5.819162 2.464148 10.010014 5.716715 15 C 5.695424 6.888129 3.133905 10.287033 6.729211 16 C 4.965299 6.461588 1.301107 8.866067 6.183420 17 C 6.448847 8.093854 2.300771 7.744608 7.703584 18 C 5.726540 7.611439 1.376269 6.844331 7.031884 19 C 8.870139 11.088859 6.465760 1.159165 9.978365 20 C 6.204456 8.280995 2.455567 5.378259 7.499941 21 C 7.201107 9.237218 3.728504 4.819447 8.454369 22 C 7.945662 10.063152 4.866926 3.500990 9.153872 23 C 7.816428 10.028703 5.071021 2.586542 8.995787 24 C 6.908186 9.155934 4.228952 3.502544 8.104031 25 C 6.045092 8.246422 2.849687 4.821679 7.312738 26 C 3.639780 4.166812 4.413385 11.320064 4.272220 27 C 4.019961 4.535675 5.173056 11.537762 4.481454 28 C 4.987153 4.958791 6.515453 12.863226 5.143221 29 C 5.577369 5.074923 7.181750 13.920871 5.598614 30 C 5.306279 4.737863 6.659903 13.749206 5.426234 31 C 4.388597 4.271651 5.337411 12.510656 4.784054 32 H 2.094071 2.144407 6.871436 10.871507 1.077299 33 H 3.224688 2.146232 6.090849 12.475623 3.139756 34 H 3.477478 5.394066 1.976845 8.150306 4.720840 35 H 5.068271 5.872978 3.315122 10.915809 6.011633 36 H 7.335296 8.951950 3.340207 7.704440 8.568885 37 H 7.587616 9.486790 4.073719 5.620266 8.821075 38 H 8.809180 10.877743 5.824965 3.481230 9.984808 39 H 7.095845 9.354318 4.862768 3.484674 8.225728 40 H 5.515461 7.699933 2.492520 5.633740 6.776466 41 H 3.965612 4.901092 4.926600 10.764081 4.542962 42 H 6.489488 5.761351 8.250318 14.929331 6.365926 43 H 6.061459 5.212392 7.413748 14.637440 6.087124 44 H 3.281486 3.902387 3.765452 10.640026 4.106207 45 H 2.609644 4.194218 2.692483 8.935670 3.808054 46 H 5.622655 7.067039 2.926112 9.532298 6.707717 47 H 6.655171 7.842917 3.442522 10.482037 7.720822 48 H 5.889272 6.796274 4.133871 11.228890 6.768200 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434309 1.547732 0.000000 14 C 4.696644 2.529394 1.560583 0.000000 15 C 5.864365 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477726 17 C 7.056485 4.643565 4.773649 3.904014 4.684183 18 C 6.702771 4.262987 4.240909 3.657027 4.327058 19 C 10.731272 8.840104 8.887364 8.883160 9.191926 20 C 7.543089 5.242830 5.253160 4.913388 5.438811 21 C 8.522845 6.303608 6.508255 6.130709 6.727501 22 C 9.478064 7.376866 7.568546 7.321239 7.830937 23 C 9.563593 7.551267 7.590100 7.509475 7.869073 24 C 8.703896 6.694786 6.549680 6.559674 6.806484 25 C 7.658424 5.494688 5.295519 5.201491 5.506249 26 C 3.282482 2.527400 1.516877 2.515965 3.004962 27 C 4.006138 3.633795 2.525196 3.555855 3.570378 28 C 4.587982 4.769672 3.793193 4.696823 4.574574 29 C 4.606971 5.105489 4.333715 5.071823 5.082253 30 C 3.983272 4.384750 3.832076 4.405576 4.702847 31 C 3.269311 3.083174 2.547180 3.132700 3.707914 32 H 3.121875 4.451568 5.123007 6.638075 7.567858 33 H 1.077284 2.825530 3.692146 4.707524 5.891246 34 H 4.685731 2.629683 1.919823 2.489246 3.020632 35 H 4.640019 2.755356 2.157845 1.089807 2.154426 36 H 7.922932 5.584476 5.823637 4.937169 5.689696 37 H 8.692401 6.476374 6.810632 6.305103 7.012926 38 H 10.300698 8.246708 8.533910 8.253615 8.808230 39 H 9.012348 7.143771 6.881431 7.027702 7.141040 40 H 7.121792 4.993764 4.564512 4.567907 4.731819 41 H 4.508312 3.890295 2.720842 3.782159 3.658521 42 H 5.430337 6.152469 5.413039 6.115310 6.038823 43 H 4.444126 5.043220 4.676256 5.093720 5.453808 44 H 2.644477 1.086535 2.182126 2.665141 4.135386 45 H 3.275138 1.087446 2.157116 2.843991 4.210120 46 H 6.175290 4.172205 2.769834 2.157074 1.088250 47 H 6.753500 4.687291 3.498992 2.164361 1.088462 48 H 5.815311 4.236118 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716444 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466149 4.219096 0.000000 21 C 4.713760 3.016588 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305833 5.195899 4.257795 1.427378 2.791718 24 C 5.520770 4.937243 3.753164 2.447255 2.417287 25 C 4.140114 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192229 5.725316 10.266966 6.739079 27 C 4.829668 7.190739 6.535529 10.546570 7.370376 28 C 6.072748 8.468956 7.879727 11.890298 8.746471 29 C 6.522129 8.910444 8.509873 12.909586 9.522330 30 C 5.827311 8.131675 7.910422 12.690194 9.049163 31 C 4.498132 6.778722 6.559770 11.432974 7.716143 32 H 7.052041 8.484708 7.715470 10.082949 8.017564 33 H 5.477833 7.192277 7.023157 11.447453 8.015614 34 H 2.482988 4.227684 3.217140 7.095502 3.813912 35 H 2.117256 4.258450 4.326151 9.775386 5.690979 36 H 3.479251 1.076081 2.206761 6.598116 2.933463 37 H 4.824348 2.720951 2.721536 4.571226 2.155254 38 H 6.851550 5.052539 4.635228 2.666326 3.396783 39 H 6.157502 5.874773 4.619335 2.667607 3.396988 40 H 3.755087 4.029909 2.675845 4.581718 2.143747 41 H 4.850893 7.107870 6.276016 9.815086 6.929810 42 H 7.579453 9.970215 9.581972 13.932376 10.590939 43 H 6.471760 8.679154 8.599751 13.561380 9.809296 44 H 3.046480 4.663564 4.600975 9.541001 5.745980 45 H 2.627843 3.925888 3.451821 7.858143 4.312752 46 H 2.745329 4.785575 4.143116 8.473731 5.016465 47 H 2.699558 4.527769 4.395846 9.378547 5.559702 48 H 3.427598 5.714364 5.376017 10.151358 6.476055 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015659 9.055801 9.006740 7.895937 6.684627 27 C 8.710137 9.624315 9.379905 8.153305 7.059984 28 C 10.087048 11.005969 10.743982 9.499083 8.426177 29 C 10.820684 11.836532 11.702800 10.517665 9.367356 30 C 10.277185 11.386835 11.413556 10.326499 9.094332 31 C 8.920611 10.049479 10.131271 9.093695 7.833750 32 H 8.930898 9.494485 9.221131 8.336636 7.697505 33 H 8.978482 10.029762 10.220585 9.389487 8.261730 34 H 5.155870 6.033383 5.851862 4.713792 3.531440 35 H 6.800919 8.063126 8.378450 7.512702 6.140758 36 H 2.911773 4.236148 5.266601 5.286220 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292131 9.094435 8.717518 7.434470 6.438742 42 H 11.895438 12.902677 12.743279 11.538727 10.407954 43 H 10.986008 12.145943 12.257754 11.220848 9.958799 44 H 6.703902 7.875600 8.210862 7.454273 6.206435 45 H 5.301610 6.350097 6.570115 5.804544 4.638630 46 H 6.367045 7.341676 7.213340 6.059367 4.839661 47 H 6.751945 7.895590 8.041506 7.077639 5.777194 48 H 7.782825 8.869953 8.853347 7.735681 6.466064 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156902 5.156738 5.741545 6.295274 6.289806 33 H 3.372116 4.274975 4.701460 4.417167 3.536994 34 H 3.182256 3.590982 4.972764 5.854644 5.615362 35 H 2.707921 3.937360 4.875455 4.947000 4.035570 36 H 7.235216 8.259361 9.530751 9.937003 9.109765 37 H 8.321504 9.153133 10.512161 11.130678 10.464695 38 H 10.034525 10.649900 12.032378 12.830690 12.332753 39 H 8.115966 8.191280 9.489121 10.602124 10.550909 40 H 5.859829 6.114949 7.462993 8.459476 8.282752 41 H 2.141286 1.078114 2.142032 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192059 5.170397 5.230873 4.258354 45 H 3.444216 4.433408 5.669414 6.125095 5.452347 46 H 3.359917 3.613787 4.719061 5.486411 5.324583 47 H 3.996867 4.613467 5.525056 5.914061 5.448590 48 H 2.664275 3.040376 3.797220 4.216021 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744184 0.000000 33 H 2.917058 4.151683 0.000000 34 H 4.416984 5.363593 5.229067 0.000000 35 H 2.800939 7.010862 4.403124 3.497058 0.000000 36 H 7.760220 9.330458 8.029701 5.263572 5.198603 37 H 9.090230 9.370088 9.046063 5.700951 6.825398 38 H 10.980981 10.307978 10.831934 7.061961 8.935439 39 H 9.390471 8.351673 9.765039 4.975125 8.040534 40 H 7.078926 7.175937 7.736710 2.709756 5.586506 41 H 3.358034 5.072448 4.971939 3.152416 4.414307 42 H 3.376654 6.981849 5.190609 6.903737 5.944636 43 H 2.129092 6.970894 3.771597 6.532972 4.526655 44 H 2.967605 5.151715 2.549507 3.531458 2.453368 45 H 4.131518 4.674165 3.711540 2.388727 3.253958 46 H 4.352685 7.436754 6.379464 2.562847 3.053879 47 H 4.501117 8.583181 6.690087 3.850237 2.510661 48 H 3.199862 7.605631 5.764066 3.660748 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.269054 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181121 8.846332 10.143802 7.368292 5.441951 42 H 10.992154 12.208833 13.901573 11.584596 9.481026 43 H 9.604295 11.088594 13.058002 11.499210 9.193517 44 H 5.524502 6.708711 8.680326 7.995977 5.790404 45 H 4.823511 5.486612 7.197581 6.331481 4.286278 46 H 5.803051 6.808345 8.363331 6.282905 3.964050 47 H 5.430723 6.943159 8.821881 7.489494 5.120535 48 H 6.718815 8.075274 9.859749 7.988751 5.621779 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240347 4.710687 0.000000 45 H 4.476704 7.181992 6.118776 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650319 4.327077 47 H 4.724575 6.817892 6.074927 4.769787 4.903823 48 H 3.318891 5.105516 4.706290 4.427602 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457432171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059026421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000029 0.000030 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3375 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 0.000003284 0.000000867 2 9 0.000002003 0.000003093 0.000001360 3 9 -0.000001059 -0.000000829 -0.000000537 4 8 -0.000000863 -0.000000610 -0.000000437 5 7 0.000003676 -0.000000772 0.000000041 6 7 0.000002809 -0.000002077 0.000000222 7 7 0.000005072 -0.000001593 0.000000358 8 7 -0.000001256 0.000000722 0.000000106 9 7 -0.000003120 -0.000005366 -0.000002382 10 6 0.000003950 -0.000003448 0.000000069 11 6 0.000003784 -0.000000015 0.000001440 12 6 0.000001805 0.000000041 0.000000541 13 6 0.000000649 0.000000648 0.000000127 14 6 -0.000000841 0.000001912 0.000000557 15 6 -0.000002184 0.000002412 0.000000194 16 6 -0.000000174 0.000001917 0.000000397 17 6 -0.000000430 0.000002189 0.000000584 18 6 -0.000000891 0.000000770 -0.000000221 19 6 -0.000002135 -0.000004790 -0.000001507 20 6 -0.000001248 -0.000000579 -0.000000506 21 6 -0.000001046 -0.000000637 -0.000000517 22 6 -0.000001349 -0.000001908 -0.000000822 23 6 -0.000002545 -0.000002909 -0.000001662 24 6 -0.000002430 -0.000003149 -0.000001456 25 6 -0.000002351 -0.000001653 -0.000000991 26 6 0.000000387 0.000000799 0.000000414 27 6 -0.000000370 0.000000005 -0.000000416 28 6 -0.000000500 0.000000075 0.000000448 29 6 0.000000608 0.000001286 0.000000381 30 6 0.000001448 0.000002314 0.000000635 31 6 0.000001253 0.000001974 0.000001283 32 1 0.000004185 -0.000004091 -0.000000323 33 1 0.000004249 0.000000573 0.000001136 34 1 -0.000000773 -0.000000764 -0.000000339 35 1 0.000000052 0.000003252 0.000000952 36 1 -0.000000319 0.000002722 0.000000697 37 1 -0.000000444 0.000000352 0.000000019 38 1 -0.000001119 -0.000001908 -0.000000839 39 1 -0.000003183 -0.000004045 -0.000001879 40 1 -0.000002423 -0.000001765 -0.000001064 41 1 -0.000001113 -0.000001043 -0.000000648 42 1 0.000000505 0.000001478 0.000000604 43 1 0.000001997 0.000003278 0.000001399 44 1 0.000002528 0.000001543 0.000000981 45 1 0.000001887 0.000000071 0.000000425 46 1 -0.000003065 0.000001315 -0.000000298 47 1 -0.000003047 0.000003293 0.000000300 48 1 -0.000002429 0.000002631 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005366 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000099 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= 4.73D-11 DEPred=-4.19D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.33706233D-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: 0.42217 0.57783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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Maximum Force 0.000001 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=-5.250362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099849 6.702092 2 9 0 -1.709372 11.024742 3.033176 3 9 0 2.316050 9.186774 -0.079999 4 8 0 1.179736 8.318077 4.482423 5 7 0 1.080718 11.283621 4.984207 6 7 0 2.361049 11.070243 5.349741 7 7 0 2.169858 13.016214 4.216799 8 7 0 -0.477955 7.325376 6.511306 9 7 0 3.571150 4.011301 12.033602 10 6 0 2.970072 12.136243 4.868198 11 6 0 0.988190 12.440468 4.307629 12 6 0 0.046264 10.312490 5.238149 13 6 0 0.063992 9.133626 4.235431 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255321 7.085043 3.484852 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169787 7.374156 8.069790 18 6 0 -0.875846 7.028300 7.794873 19 6 0 2.817525 4.523227 11.316913 20 6 0 0.070062 6.386976 8.713326 21 6 0 -0.202978 6.285361 10.081252 22 6 0 0.691524 5.673576 10.937463 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174754 5.253201 9.071241 25 6 0 1.270547 5.864693 8.222990 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219086 9.180642 1.990401 28 6 0 1.312083 9.638366 0.689191 29 6 0 0.412579 10.539318 0.150875 30 6 0 -0.617437 11.000291 0.958845 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028804 12.286917 4.998417 33 1 0 0.053858 12.812390 3.921313 34 1 0 1.008405 7.866716 5.325724 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727057 7.230042 8.978984 37 1 0 -1.115740 6.699169 10.485763 38 1 0 0.474544 5.601380 11.993169 39 1 0 3.099658 4.850664 8.684553 40 1 0 1.485461 5.937136 7.167382 41 1 0 1.940661 8.479210 2.377251 42 1 0 0.521425 10.872231 -0.870350 43 1 0 -1.345855 11.710561 0.596873 44 1 0 -0.908393 10.830188 5.203842 45 1 0 0.195532 9.918143 6.240521 46 1 0 -0.401517 6.452383 3.719475 47 1 0 -2.168088 6.508991 3.625466 48 1 0 -1.191306 7.382887 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215838 4.781374 0.000000 5 N 5.380003 3.414401 5.618629 3.009326 0.000000 6 N 6.192333 4.683681 5.747308 3.118037 1.348478 7 N 7.487625 4.518335 5.757469 4.808678 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572984 13.232541 9.015957 10.429903 10 C 7.357262 5.147809 5.797565 4.234680 2.076074 11 C 6.301030 3.302325 5.621478 4.130538 1.343359 12 C 3.965774 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466272 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298883 17 C 1.712432 6.237487 9.477731 4.997949 5.947312 18 C 2.538716 6.272166 8.767031 4.106248 5.462211 19 C 8.172784 11.462233 12.324356 7.987083 9.424574 20 C 3.975968 7.545818 9.497679 4.781325 6.237379 21 C 4.689598 8.625910 10.863458 6.114795 7.253299 22 C 6.060854 9.842613 11.677590 6.992802 8.189343 23 C 6.749917 10.109862 11.270389 6.778949 8.243032 24 C 6.283563 9.211696 9.961834 5.607207 7.366595 25 C 4.971300 7.901910 9.003829 4.474280 6.315896 26 C 5.201633 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611921 2.346460 4.927956 4.935736 30 C 6.827425 2.344306 3.601858 4.779091 4.378075 31 C 5.525189 1.356578 4.054270 3.667802 3.344515 32 H 8.274126 6.195315 6.191504 4.912752 3.114164 33 H 6.218847 2.663353 5.854323 4.667043 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126574 10.551156 6.055238 6.847546 37 H 4.412085 8.637362 11.384229 6.627983 7.490577 38 H 6.755335 10.698776 12.728220 8.018045 9.043277 39 H 7.106301 9.653189 9.809856 5.776413 7.691009 40 H 4.913042 7.292623 7.985898 3.601577 5.789213 41 H 6.503329 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895581 43 H 7.261578 2.556965 4.498578 5.743262 5.031822 44 H 3.697485 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891051 6.706748 2.572892 2.055823 46 H 4.226031 4.804993 5.412769 2.561888 5.209360 47 H 3.540359 4.577470 6.403786 3.900653 5.932791 48 H 4.648129 3.726063 4.680293 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682912 0.000000 9 N 9.796275 12.006435 7.607503 0.000000 10 C 1.318768 1.356101 6.142730 10.849839 0.000000 11 C 2.201876 1.317602 5.759335 11.722338 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204471 4.416956 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888134 3.133924 10.287072 6.729207 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093879 2.300771 7.744608 7.703624 18 C 5.726558 7.611442 1.376269 6.844332 7.031899 19 C 8.870114 11.088819 6.465763 1.159165 9.978337 20 C 6.204460 8.280984 2.455568 5.378260 7.499943 21 C 7.201147 9.237237 3.728507 4.819447 8.454407 22 C 7.945688 10.063157 4.866929 3.500989 9.153897 23 C 7.816411 10.028671 5.071023 2.586543 8.995767 24 C 6.908128 9.155872 4.228953 3.502545 8.103972 25 C 6.045040 8.246368 2.849687 4.821680 7.312685 26 C 3.639755 4.166815 4.413383 11.320062 4.272202 27 C 4.019930 4.535684 5.173059 11.537772 4.481434 28 C 4.987116 4.958795 6.515456 12.863238 5.143191 29 C 5.577332 5.074917 7.181751 13.920876 5.598578 30 C 5.306246 4.737850 6.659901 13.749200 5.426201 31 C 4.388570 4.271641 5.337407 12.510645 4.784028 32 H 2.094071 2.144407 6.871434 10.871481 1.077299 33 H 3.224688 2.146233 6.090830 12.475566 3.139757 34 H 3.477472 5.394073 1.976846 8.150307 4.720840 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335350 8.951981 3.340207 7.704441 8.568935 37 H 7.587692 9.486839 4.073722 5.620265 8.821149 38 H 8.809228 10.877766 5.824967 3.481229 9.984854 39 H 7.095750 9.354226 4.862769 3.484676 8.225632 40 H 5.515366 7.699850 2.492519 5.633741 6.776375 41 H 3.965586 4.901109 4.926607 10.764099 4.542950 42 H 6.489449 5.761343 8.250320 14.929339 6.365888 43 H 6.061427 5.212373 7.413745 14.637429 6.087089 44 H 3.281488 3.902383 3.765427 10.639979 4.106206 45 H 2.609652 4.194217 2.692462 8.935624 3.808059 46 H 5.622648 7.067049 2.926137 9.532349 6.707716 47 H 6.655165 7.842920 3.442544 10.482083 7.720818 48 H 5.889257 6.796277 4.133887 11.228931 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056500 4.643585 4.773658 3.904013 4.684175 18 C 6.702766 4.262984 4.240911 3.657028 4.327066 19 C 10.731227 8.840069 8.887356 8.883167 9.191961 20 C 7.543070 5.242813 5.253158 4.913391 5.438831 21 C 8.522849 6.303613 6.508265 6.130713 6.727512 22 C 9.478056 7.376860 7.568551 7.321244 7.830955 23 C 9.563554 7.551235 7.590093 7.509481 7.869106 24 C 8.703835 6.694734 6.549661 6.559680 6.806526 25 C 7.658368 5.494637 5.295500 5.201495 5.506289 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633794 2.525196 3.555856 3.570380 28 C 4.588003 4.769670 3.793192 4.696823 4.574576 29 C 4.606984 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692164 4.707531 5.891261 34 H 4.685738 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922951 5.584499 5.823648 4.937168 5.689685 37 H 8.692432 6.476402 6.810653 6.305107 7.012926 38 H 10.300703 8.246713 8.533921 8.253620 8.808243 39 H 9.012263 7.143700 6.881403 7.027707 7.141091 40 H 7.121714 4.993691 4.564478 4.567912 4.731871 41 H 4.508339 3.890295 2.720842 3.782160 3.658523 42 H 5.430349 6.152466 5.413039 6.115311 6.038825 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710125 1.397988 26 C 3.835226 6.192236 5.725318 10.266964 6.739079 27 C 4.829669 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690189 9.049161 31 C 4.498133 6.778727 6.559769 11.432965 7.716139 32 H 7.052051 8.484756 7.715492 10.082930 8.017575 33 H 5.477830 7.192277 7.023142 11.447400 8.015585 34 H 2.482993 4.227697 3.217148 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720945 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579454 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679157 8.599750 13.561370 9.809292 44 H 3.046476 4.663575 4.600963 9.540957 5.745954 45 H 2.627852 3.925918 3.451820 7.858099 4.312732 46 H 2.745331 4.785571 4.143132 8.473780 5.016494 47 H 2.699557 4.527752 4.395854 9.378590 5.559724 48 H 3.427598 5.714355 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015669 9.055809 9.006739 7.895925 6.684614 27 C 8.710154 9.624331 9.379914 8.153305 7.059981 28 C 10.087064 11.005986 10.743992 9.499085 8.426177 29 C 10.820696 11.836543 11.702804 10.517662 9.367352 30 C 10.277191 11.386839 11.413552 10.326487 9.094321 31 C 8.920616 10.049480 10.131263 9.093678 7.833735 32 H 8.930950 9.494524 9.221120 8.336579 7.697456 33 H 8.978470 10.029738 10.220539 9.389424 8.261674 34 H 5.155888 6.033398 5.851864 4.713780 3.531425 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292153 9.094458 8.717534 7.434476 6.438744 42 H 11.895450 12.902689 12.743285 11.538727 10.407951 43 H 10.986010 12.145942 12.257746 11.220833 9.958785 44 H 6.703894 7.875582 8.210822 7.454217 6.206382 45 H 5.301616 6.350088 6.570076 5.804479 4.638567 46 H 6.367066 7.341705 7.213384 6.059423 4.839714 47 H 6.751951 7.895607 8.041545 7.077694 5.777245 48 H 7.782837 8.869973 8.853381 7.735723 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156878 5.156707 5.741500 6.295225 6.289762 33 H 3.372149 4.275018 4.701507 4.417210 3.537027 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321523 9.153157 10.512184 11.130697 10.464709 38 H 10.034538 10.649921 12.032399 12.830705 12.332761 39 H 8.115946 8.191271 9.489116 10.602115 10.550890 40 H 5.859806 6.114934 7.462984 8.459464 8.282733 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258355 45 H 3.444215 4.433406 5.669411 6.125093 5.452345 46 H 3.359916 3.613786 4.719061 5.486410 5.324582 47 H 3.996869 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040380 3.797224 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744152 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363592 5.229075 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760225 9.330517 8.029703 5.263586 5.198599 37 H 9.090244 9.370178 9.046073 5.700978 6.825396 38 H 10.980987 10.308042 10.831920 7.061981 8.935437 39 H 9.390447 8.351573 9.764959 4.975101 8.040534 40 H 7.078902 7.175844 7.736639 2.709717 5.586506 41 H 3.358034 5.072424 4.971982 3.152420 4.414308 42 H 3.376654 6.981795 5.190652 6.903739 5.944637 43 H 2.129093 6.970849 3.771621 6.532972 4.526656 44 H 2.967606 5.151716 2.549496 3.531450 2.453365 45 H 4.131517 4.674172 3.711531 2.388717 3.253963 46 H 4.352684 7.436749 6.379483 2.562861 3.053879 47 H 4.501119 8.583175 6.690098 3.850247 2.510662 48 H 3.199862 7.605616 5.764087 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846361 10.143830 7.368289 5.441940 42 H 10.992158 12.208851 13.901589 11.584590 9.481016 43 H 9.604298 11.088604 13.058006 11.499189 9.193497 44 H 5.524516 6.708726 8.680318 7.995907 5.790336 45 H 4.823545 5.486648 7.197587 6.331396 4.286188 46 H 5.803044 6.808353 8.363355 6.282972 3.964118 47 H 5.430701 6.943146 8.821889 7.489563 5.120607 48 H 6.718802 8.075275 9.859764 7.988804 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817895 6.074930 4.769784 4.903828 48 H 3.318895 5.105519 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457766778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059361078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000022 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1341 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000003410 0.000000938 2 9 0.000001985 0.000003059 0.000001403 3 9 -0.000001149 -0.000000808 -0.000000474 4 8 -0.000000661 -0.000000706 -0.000000327 5 7 0.000003291 -0.000000898 0.000000486 6 7 0.000002766 -0.000002128 -0.000000023 7 7 0.000004962 -0.000001574 0.000000419 8 7 -0.000001161 0.000000719 -0.000000193 9 7 -0.000003027 -0.000005474 -0.000002343 10 6 0.000003991 -0.000003193 0.000000194 11 6 0.000003893 -0.000000512 0.000000919 12 6 0.000001927 0.000000365 0.000000580 13 6 0.000000380 0.000000738 0.000000292 14 6 -0.000000653 0.000002050 0.000000569 15 6 -0.000002305 0.000002349 0.000000157 16 6 -0.000000496 0.000001914 0.000000458 17 6 -0.000000490 0.000002231 0.000000582 18 6 -0.000000975 0.000000813 -0.000000028 19 6 -0.000002673 -0.000004393 -0.000001949 20 6 -0.000001309 -0.000000551 -0.000000580 21 6 -0.000000973 -0.000000662 -0.000000173 22 6 -0.000001187 -0.000001961 -0.000000911 23 6 -0.000002317 -0.000003056 -0.000001466 24 6 -0.000002601 -0.000003124 -0.000001302 25 6 -0.000001987 -0.000001898 -0.000001026 26 6 0.000000407 0.000000809 0.000000404 27 6 -0.000000411 -0.000000059 -0.000000225 28 6 -0.000000427 0.000000179 0.000000013 29 6 0.000000623 0.000001239 0.000000499 30 6 0.000001388 0.000002298 0.000000838 31 6 0.000001328 0.000001972 0.000000955 32 1 0.000004221 -0.000004110 -0.000000280 33 1 0.000004391 0.000000734 0.000001179 34 1 -0.000000769 -0.000000734 -0.000000434 35 1 0.000000056 0.000003164 0.000000947 36 1 -0.000000322 0.000002633 0.000000749 37 1 -0.000000453 0.000000400 0.000000015 38 1 -0.000001154 -0.000001855 -0.000000896 39 1 -0.000003215 -0.000004054 -0.000001925 40 1 -0.000002441 -0.000001787 -0.000001099 41 1 -0.000001113 -0.000001029 -0.000000572 42 1 0.000000533 0.000001460 0.000000597 43 1 0.000001991 0.000003258 0.000001411 44 1 0.000002633 0.000001496 0.000001034 45 1 0.000001882 0.000000007 0.000000339 46 1 -0.000003029 0.000001334 -0.000000305 47 1 -0.000002968 0.000003368 0.000000313 48 1 -0.000002370 0.000002570 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000056 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= -9.50D-11 DEPred=-5.25D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.07143436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65455 0.34545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 0.00000 2.48991 R13 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-0.00000 0.00000 -0.00000 -3.14140 D97 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13377 0.00000 -0.00000 0.00000 -0.00000 3.13377 D102 -0.01127 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 -0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 -0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.211409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099862 6.702096 2 9 0 -1.709378 11.024735 3.033169 3 9 0 2.316060 9.186779 -0.079992 4 8 0 1.179738 8.318085 4.482429 5 7 0 1.080708 11.283627 4.984209 6 7 0 2.361037 11.070255 5.349754 7 7 0 2.169850 13.016219 4.216800 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571147 4.011283 12.033593 10 6 0 2.970061 12.136255 4.868211 11 6 0 0.988182 12.440470 4.307624 12 6 0 0.046256 10.312494 5.238148 13 6 0 0.063992 9.133629 4.235432 14 6 0 -1.255437 8.315255 4.392887 15 6 0 -1.255313 7.085039 3.484854 16 6 0 -1.424478 7.891940 5.821395 17 6 0 -2.169781 7.374168 8.069795 18 6 0 -0.875844 7.028303 7.794874 19 6 0 2.817523 4.523213 11.316906 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202964 6.285382 10.081255 22 6 0 0.691537 5.673592 10.937464 23 6 0 1.888498 5.153215 10.435191 24 6 0 2.174741 5.253172 9.071231 25 6 0 1.270535 5.864668 8.222983 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219091 9.180645 1.990405 28 6 0 1.312089 9.638368 0.689195 29 6 0 0.412583 10.539314 0.150874 30 6 0 -0.617437 11.000285 0.958840 31 6 0 -0.707425 10.540672 2.257233 32 1 0 4.028792 12.286933 4.998438 33 1 0 0.053852 12.812387 3.921299 34 1 0 1.008406 7.866721 5.325728 35 1 0 -2.084545 8.968631 4.122036 36 1 0 -2.727049 7.230060 8.978990 37 1 0 -1.115715 6.699210 10.485770 38 1 0 0.474567 5.601412 11.993173 39 1 0 3.099634 4.850615 8.684539 40 1 0 1.485439 5.937095 7.167372 41 1 0 1.940668 8.479218 2.377258 42 1 0 0.521431 10.872226 -0.870351 43 1 0 -1.345857 11.710551 0.596865 44 1 0 -0.908403 10.830190 5.203836 45 1 0 0.195521 9.918150 6.240521 46 1 0 -0.401507 6.452382 3.719480 47 1 0 -2.168077 6.508984 3.625466 48 1 0 -1.191296 7.382881 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841147 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379989 3.414405 5.618629 3.009324 0.000000 6 N 6.192316 4.683687 5.747317 3.118038 1.348478 7 N 7.487612 4.518341 5.757466 4.808674 2.185640 8 N 2.551289 5.224854 7.397063 2.801742 4.519870 9 N 9.329231 12.572990 13.232533 9.015956 10.429913 10 C 7.357246 5.147815 5.797571 4.234679 2.076074 11 C 6.301019 3.302328 5.621471 4.130534 1.343359 12 C 3.965761 2.907141 5.890828 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436823 3.823411 15 C 3.753658 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298881 17 C 1.712432 6.237484 9.477729 4.997945 5.947301 18 C 2.538715 6.272167 8.767028 4.106245 5.462208 19 C 8.172784 11.462238 12.324349 7.987081 9.424583 20 C 3.975968 7.545820 9.497675 4.781323 6.237380 21 C 4.689599 8.625907 10.863449 6.114786 7.253286 22 C 6.060855 9.842612 11.677581 6.992794 8.189334 23 C 6.749917 10.109867 11.270383 6.778948 8.243039 24 C 6.283562 9.211706 9.961833 5.607213 7.366618 25 C 4.971299 7.901920 9.003829 4.474288 6.315918 26 C 5.201629 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018617 4.605167 29 C 7.736381 3.611921 2.346460 4.927956 4.935739 30 C 6.827422 2.344306 3.601858 4.779091 4.378079 31 C 5.525185 1.356578 4.054270 3.667802 3.344518 32 H 8.274109 6.195322 6.191514 4.912751 3.114164 33 H 6.218838 2.663354 5.854310 4.667037 2.126339 34 H 4.151498 4.755547 5.716145 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015144 36 H 2.443601 7.126570 10.551154 6.055233 6.847533 37 H 4.412086 8.637353 11.384217 6.627968 7.490549 38 H 6.755336 10.698772 12.728207 8.018033 9.043260 39 H 7.106300 9.653204 9.809858 5.776425 7.691044 40 H 4.913040 7.292638 7.985904 3.601595 5.789250 41 H 6.503328 4.498079 2.584499 2.244264 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895584 43 H 7.261575 2.556965 4.498578 5.743262 5.031826 44 H 3.697474 2.321897 6.404435 3.345359 2.051927 45 H 3.620750 3.891051 6.706748 2.572893 2.055823 46 H 4.226038 4.804993 5.412771 2.561889 5.209360 47 H 3.540372 4.577469 6.403787 3.900654 5.932791 48 H 4.648136 3.726063 4.680293 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682915 0.000000 9 N 9.796282 12.006446 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849847 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289166 9.915049 3.465775 13 C 3.204474 4.416955 2.956871 9.967441 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695418 6.888134 3.133919 10.287061 6.729208 16 C 4.965305 6.461591 1.301107 8.866069 6.183425 17 C 6.448875 8.093868 2.300771 7.744608 7.703608 18 C 5.726551 7.611439 1.376269 6.844332 7.031892 19 C 8.870120 11.088829 6.465762 1.159165 9.978343 20 C 6.204456 8.280985 2.455567 5.378260 7.499940 21 C 7.201126 9.237221 3.728505 4.819447 8.454385 22 C 7.945672 10.063146 4.866928 3.500989 9.153880 23 C 7.816414 10.028678 5.071022 2.586543 8.995771 24 C 6.908151 9.155896 4.228953 3.502545 8.103996 25 C 6.045062 8.246390 2.849688 4.821680 7.312707 26 C 3.639761 4.166815 4.413384 11.320062 4.272207 27 C 4.019937 4.535681 5.173058 11.537768 4.481438 28 C 4.987124 4.958794 6.515455 12.863234 5.143198 29 C 5.577341 5.074919 7.181751 13.920874 5.598587 30 C 5.306255 4.737855 6.659902 13.749201 5.426210 31 C 4.388577 4.271645 5.337408 12.510648 4.784035 32 H 2.094071 2.144407 6.871434 10.871487 1.077299 33 H 3.224688 2.146233 6.090835 12.475581 3.139757 34 H 3.477473 5.394071 1.976846 8.150306 4.720840 35 H 5.068266 5.872974 3.315121 10.915809 6.011627 36 H 7.335330 8.951967 3.340207 7.704440 8.568916 37 H 7.587654 9.486808 4.073720 5.620266 8.821110 38 H 8.809201 10.877744 5.824966 3.481229 9.984825 39 H 7.095790 9.354266 4.862769 3.484675 8.225673 40 H 5.515409 7.699889 2.492521 5.633741 6.776417 41 H 3.965592 4.901104 4.926605 10.764094 4.542952 42 H 6.489459 5.761345 8.250319 14.929336 6.365897 43 H 6.061436 5.212380 7.413746 14.637432 6.087099 44 H 3.281488 3.902384 3.765435 10.639992 4.106206 45 H 2.609650 4.194217 2.692468 8.935637 3.808057 46 H 5.622650 7.067048 2.926130 9.532335 6.707717 47 H 6.655167 7.842920 3.442538 10.482071 7.720819 48 H 5.889261 6.796277 4.133882 11.228919 6.768193 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643576 4.773654 3.904013 4.684179 18 C 6.702765 4.262983 4.240909 3.657028 4.327065 19 C 10.731238 8.840078 8.887358 8.883165 9.191952 20 C 7.543073 5.242816 5.253158 4.913390 5.438826 21 C 8.522838 6.303605 6.508258 6.130711 6.727511 22 C 9.478049 7.376856 7.568547 7.321242 7.830952 23 C 9.563563 7.551244 7.590094 7.509479 7.869097 24 C 8.703858 6.694753 6.549669 6.559679 6.806513 25 C 7.658390 5.494657 5.295509 5.201495 5.506276 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006155 3.633794 2.525196 3.555856 3.570381 28 C 4.587998 4.769670 3.793193 4.696824 4.574576 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384749 3.832076 4.405577 4.702848 31 C 3.269315 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638071 7.567853 33 H 1.077284 2.825529 3.692160 4.707529 5.891257 34 H 4.685736 2.629678 1.919823 2.489249 3.020640 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922940 5.584489 5.823643 4.937168 5.689690 37 H 8.692407 6.476382 6.810640 6.305105 7.012929 38 H 10.300688 8.246703 8.533913 8.253618 8.808242 39 H 9.012299 7.143729 6.881416 7.027707 7.141074 40 H 7.121750 4.993723 4.564495 4.567912 4.731853 41 H 4.508333 3.890294 2.720842 3.782160 3.658524 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444126 5.043218 4.676256 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175301 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393476 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397989 26 C 3.835225 6.192233 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535533 10.546576 7.370381 28 C 6.072749 8.468959 7.879731 11.890306 8.746476 29 C 6.522131 8.910447 8.509875 12.909588 9.522332 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778724 6.559769 11.432967 7.716139 32 H 7.052047 8.484739 7.715484 10.082934 8.017569 33 H 5.477830 7.192273 7.023143 11.447414 8.015591 34 H 2.482992 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206762 6.598117 2.933464 37 H 4.824348 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667607 3.396988 40 H 3.755089 4.029911 2.675846 4.581718 2.143747 41 H 4.850895 7.107876 6.276023 9.815098 6.929819 42 H 7.579454 9.970217 9.581975 13.932380 10.590942 43 H 6.471760 8.679156 8.599749 13.561373 9.809292 44 H 3.046477 4.663569 4.600965 9.540969 5.745961 45 H 2.627849 3.925906 3.451818 7.858111 4.312736 46 H 2.745331 4.785574 4.143129 8.473766 5.016487 47 H 2.699558 4.527759 4.395853 9.378579 5.559719 48 H 3.427598 5.714359 5.376023 10.151385 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006738 7.895931 6.684621 27 C 8.710146 9.624323 9.379910 8.153307 7.059985 28 C 10.087056 11.005978 10.743989 9.499087 8.426180 29 C 10.820689 11.836536 11.702802 10.517665 9.367355 30 C 10.277186 11.386835 11.413552 10.326493 9.094327 31 C 8.920611 10.049476 10.131264 9.093685 7.833742 32 H 8.930924 9.494502 9.221121 8.336603 7.697478 33 H 8.978464 10.029736 10.220550 9.389447 8.261695 34 H 5.155879 6.033391 5.851863 4.713786 3.531433 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292144 9.094449 8.717529 7.434477 6.438746 42 H 11.895443 12.902683 12.743283 11.538729 10.407955 43 H 10.986006 12.145939 12.257748 11.220840 9.958792 44 H 6.703890 7.875582 8.210833 7.454237 6.206402 45 H 5.301606 6.350084 6.570086 5.804503 4.638591 46 H 6.367063 7.341699 7.213372 6.059406 4.839697 47 H 6.751954 7.895606 8.041535 7.077676 5.777228 48 H 7.782836 8.869969 8.853371 7.735710 6.466090 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156884 5.156714 5.741511 6.295237 6.289774 33 H 3.372141 4.275007 4.701495 4.417200 3.537019 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235221 8.259366 9.530755 9.937006 9.109768 37 H 8.321512 9.153145 10.512172 11.130686 10.464698 38 H 10.034529 10.649910 12.032389 12.830696 12.332753 39 H 8.115957 8.191278 9.489122 10.602122 10.550900 40 H 5.859819 6.114945 7.462992 8.459473 8.282744 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359916 3.613788 4.719062 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914064 5.448592 48 H 2.664276 3.040380 3.797224 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744160 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363592 5.229073 0.000000 35 H 2.800940 7.010855 4.403124 3.497060 0.000000 36 H 7.760222 9.330495 8.029697 5.263581 5.198600 37 H 9.090234 9.370134 9.046054 5.700965 6.825394 38 H 10.980980 10.308007 10.831912 7.061971 8.935436 39 H 9.390459 8.351617 9.764992 4.975113 8.040535 40 H 7.078915 7.175887 7.736671 2.709736 5.586508 41 H 3.358034 5.072429 4.971971 3.152418 4.414309 42 H 3.376654 6.981809 5.190642 6.903738 5.944637 43 H 2.129093 6.970862 3.771616 6.532973 4.526656 44 H 2.967605 5.151716 2.549498 3.531453 2.453365 45 H 4.131517 4.674171 3.711532 2.388721 3.253961 46 H 4.352685 7.436751 6.379478 2.562858 3.053879 47 H 4.501119 8.583177 6.690095 3.850245 2.510662 48 H 3.199862 7.605620 5.764082 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181128 8.846348 10.143818 7.368295 5.441950 42 H 10.992157 12.208840 13.901580 11.584596 9.481024 43 H 9.604297 11.088595 13.058000 11.499200 9.193508 44 H 5.524509 6.708711 8.680312 7.995935 5.790365 45 H 4.823531 5.486624 7.197575 6.331430 4.286227 46 H 5.803048 6.808354 8.363351 6.282950 3.964094 47 H 5.430711 6.943157 8.821892 7.489539 5.120580 48 H 6.718808 8.075277 9.859762 7.988787 5.621812 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438430 6.187961 4.650317 4.327081 47 H 4.724578 6.817895 6.074929 4.769785 4.903827 48 H 3.318896 5.105519 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458297696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059891984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2757 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2195 1118. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000188 0.000003405 0.000001010 2 9 0.000002062 0.000003034 0.000001354 3 9 -0.000001125 -0.000000824 -0.000000506 4 8 -0.000000604 -0.000000675 -0.000000376 5 7 0.000003220 -0.000000711 0.000000360 6 7 0.000002999 -0.000002289 0.000000043 7 7 0.000004783 -0.000001880 0.000000596 8 7 -0.000001038 0.000000617 0.000000148 9 7 -0.000003007 -0.000005462 -0.000002317 10 6 0.000003911 -0.000002974 0.000000025 11 6 0.000004122 -0.000000214 0.000000866 12 6 0.000001920 0.000000288 0.000000563 13 6 0.000000355 0.000000552 0.000000223 14 6 -0.000000636 0.000002086 0.000000451 15 6 -0.000002311 0.000002393 0.000000171 16 6 -0.000000466 0.000001902 0.000000489 17 6 -0.000000378 0.000002170 0.000000550 18 6 -0.000000886 0.000000803 -0.000000103 19 6 -0.000002480 -0.000004544 -0.000001765 20 6 -0.000001359 -0.000000558 -0.000000422 21 6 -0.000001050 -0.000000573 -0.000000577 22 6 -0.000001546 -0.000001816 -0.000000871 23 6 -0.000002217 -0.000003096 -0.000001502 24 6 -0.000002505 -0.000003080 -0.000001563 25 6 -0.000002286 -0.000001730 -0.000001007 26 6 0.000000435 0.000000843 0.000000340 27 6 -0.000000371 -0.000000100 -0.000000228 28 6 -0.000000338 0.000000070 0.000000104 29 6 0.000000539 0.000001319 0.000000472 30 6 0.000001347 0.000002326 0.000000883 31 6 0.000001144 0.000002114 0.000000975 32 1 0.000004171 -0.000004156 -0.000000284 33 1 0.000004405 0.000000688 0.000001233 34 1 -0.000000831 -0.000000765 -0.000000358 35 1 0.000000040 0.000003210 0.000000932 36 1 -0.000000294 0.000002650 0.000000666 37 1 -0.000000375 0.000000307 0.000000008 38 1 -0.000001155 -0.000001915 -0.000000773 39 1 -0.000003128 -0.000004057 -0.000001911 40 1 -0.000002399 -0.000001780 -0.000001058 41 1 -0.000001124 -0.000001034 -0.000000580 42 1 0.000000543 0.000001474 0.000000555 43 1 0.000002030 0.000003236 0.000001429 44 1 0.000002531 0.000001538 0.000001011 45 1 0.000001893 -0.000000058 0.000000481 46 1 -0.000002992 0.000001313 -0.000000286 47 1 -0.000002986 0.000003364 0.000000326 48 1 -0.000002373 0.000002589 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001875 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 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.68D-11 DEPred=-1.21D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.44178243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48190 0.51810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 0.00000 -0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 -0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 -0.00000 0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 0.00000 -0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 -0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 -0.00000 0.00000 0.00000 2.12089 A11 2.14983 -0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 -0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 -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=-6.688704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099855 6.702093 2 9 0 -1.709375 11.024738 3.033172 3 9 0 2.316056 9.186777 -0.079995 4 8 0 1.179737 8.318081 4.482426 5 7 0 1.080713 11.283624 4.984208 6 7 0 2.361043 11.070248 5.349748 7 7 0 2.169854 13.016217 4.216800 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571149 4.011292 12.033598 10 6 0 2.970066 12.136249 4.868204 11 6 0 0.988185 12.440469 4.307627 12 6 0 0.046260 10.312491 5.238148 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315256 4.392887 15 6 0 -1.255317 7.085041 3.484853 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169784 7.374162 8.069792 18 6 0 -0.875845 7.028301 7.794874 19 6 0 2.817524 4.523221 11.316909 20 6 0 0.070063 6.386975 8.713326 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937464 23 6 0 1.888499 5.153220 10.435194 24 6 0 2.174747 5.253186 9.071236 25 6 0 1.270540 5.864679 8.222987 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990403 28 6 0 1.312086 9.638367 0.689193 29 6 0 0.412582 10.539316 0.150874 30 6 0 -0.617437 11.000288 0.958842 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028798 12.286925 4.998427 33 1 0 0.053854 12.812389 3.921307 34 1 0 1.008406 7.866718 5.325726 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727053 7.230051 8.978987 37 1 0 -1.115727 6.699191 10.485766 38 1 0 0.474557 5.601398 11.993171 39 1 0 3.099645 4.850638 8.684546 40 1 0 1.485449 5.937114 7.167377 41 1 0 1.940665 8.479214 2.377254 42 1 0 0.521429 10.872229 -0.870350 43 1 0 -1.345856 11.710556 0.596869 44 1 0 -0.908398 10.830189 5.203838 45 1 0 0.195526 9.918146 6.240521 46 1 0 -0.401512 6.452382 3.719476 47 1 0 -2.168083 6.508987 3.625465 48 1 0 -1.191302 7.382885 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379996 3.414404 5.618628 3.009325 0.000000 6 N 6.192325 4.683684 5.747311 3.118037 1.348478 7 N 7.487618 4.518338 5.757467 4.808676 2.185639 8 N 2.551289 5.224853 7.397064 2.801742 4.519868 9 N 9.329231 12.572988 13.232537 9.015957 10.429908 10 C 7.357254 5.147812 5.797567 4.234679 2.076074 11 C 6.301024 3.302327 5.621475 4.130537 1.343359 12 C 3.965767 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753654 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237486 9.477730 4.997947 5.947306 18 C 2.538716 6.272167 8.767029 4.106246 5.462209 19 C 8.172784 11.462236 12.324352 7.987082 9.424578 20 C 3.975968 7.545819 9.497676 4.781324 6.237379 21 C 4.689599 8.625908 10.863453 6.114790 7.253292 22 C 6.060855 9.842612 11.677585 6.992797 8.189338 23 C 6.749917 10.109864 11.270385 6.778948 8.243035 24 C 6.283562 9.211701 9.961834 5.607210 7.366607 25 C 4.971299 7.901916 9.003829 4.474284 6.315907 26 C 5.201631 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736382 3.611921 2.346460 4.927956 4.935737 30 C 6.827424 2.344306 3.601858 4.779091 4.378077 31 C 5.525187 1.356578 4.054270 3.667802 3.344516 32 H 8.274117 6.195318 6.191508 4.912751 3.114164 33 H 6.218842 2.663354 5.854317 4.667040 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126572 10.551155 6.055235 6.847539 37 H 4.412086 8.637357 11.384223 6.627975 7.490562 38 H 6.755336 10.698774 12.728213 8.018039 9.043267 39 H 7.106300 9.653197 9.809857 5.776420 7.691027 40 H 4.913041 7.292632 7.985901 3.601587 5.789232 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895582 43 H 7.261577 2.556965 4.498578 5.743262 5.031824 44 H 3.697480 2.321897 6.404436 3.345359 2.051927 45 H 3.620758 3.891051 6.706748 2.572893 2.055823 46 H 4.226035 4.804993 5.412770 2.561888 5.209360 47 H 3.540365 4.577470 6.403787 3.900653 5.932791 48 H 4.648132 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682913 0.000000 9 N 9.796278 12.006440 7.607503 0.000000 10 C 1.318768 1.356101 6.142731 10.849842 0.000000 11 C 2.201876 1.317602 5.759337 11.722344 2.081982 12 C 2.438211 3.586493 3.289163 9.915043 3.465775 13 C 3.204473 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819164 2.464151 10.010020 5.716713 15 C 5.695417 6.888134 3.133922 10.287067 6.729207 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448883 8.093873 2.300771 7.744608 7.703616 18 C 5.726554 7.611440 1.376269 6.844332 7.031895 19 C 8.870117 11.088824 6.465763 1.159165 9.978340 20 C 6.204458 8.280984 2.455568 5.378260 7.499941 21 C 7.201136 9.237228 3.728506 4.819447 8.454395 22 C 7.945679 10.063150 4.866928 3.500989 9.153887 23 C 7.816412 10.028674 5.071022 2.586543 8.995769 24 C 6.908140 9.155884 4.228953 3.502545 8.103984 25 C 6.045051 8.246380 2.849688 4.821680 7.312697 26 C 3.639758 4.166815 4.413383 11.320062 4.272204 27 C 4.019933 4.535683 5.173059 11.537770 4.481435 28 C 4.987119 4.958794 6.515456 12.863236 5.143194 29 C 5.577336 5.074918 7.181751 13.920875 5.598582 30 C 5.306250 4.737853 6.659901 13.749201 5.426205 31 C 4.388573 4.271643 5.337407 12.510647 4.784031 32 H 2.094071 2.144407 6.871434 10.871484 1.077299 33 H 3.224688 2.146233 6.090832 12.475573 3.139757 34 H 3.477472 5.394072 1.976846 8.150307 4.720840 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335340 8.951973 3.340207 7.704440 8.568925 37 H 7.587672 9.486822 4.073721 5.620266 8.821128 38 H 8.809213 10.877753 5.824966 3.481229 9.984838 39 H 7.095771 9.354247 4.862769 3.484675 8.225654 40 H 5.515389 7.699871 2.492520 5.633741 6.776397 41 H 3.965588 4.901106 4.926606 10.764097 4.542950 42 H 6.489453 5.761344 8.250320 14.929337 6.365892 43 H 6.061431 5.212376 7.413746 14.637430 6.087094 44 H 3.281488 3.902384 3.765431 10.639986 4.106206 45 H 2.609651 4.194217 2.692465 8.935630 3.808058 46 H 5.622649 7.067048 2.926135 9.532343 6.707716 47 H 6.655166 7.842920 3.442541 10.482077 7.720819 48 H 5.889259 6.796278 4.133885 11.228926 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643580 4.773656 3.904013 4.684177 18 C 6.702765 4.262983 4.240910 3.657028 4.327066 19 C 10.731232 8.840074 8.887357 8.883166 9.191957 20 C 7.543071 5.242814 5.253158 4.913390 5.438829 21 C 8.522842 6.303608 6.508261 6.130712 6.727512 22 C 9.478051 7.376857 7.568549 7.321243 7.830954 23 C 9.563558 7.551239 7.590094 7.509480 7.869102 24 C 8.703847 6.694744 6.549665 6.559679 6.806520 25 C 7.658380 5.494648 5.295505 5.201495 5.506283 26 C 3.282497 2.527399 1.516877 2.515965 3.004962 27 C 4.006159 3.633794 2.525196 3.555856 3.570381 28 C 4.588001 4.769670 3.793192 4.696824 4.574576 29 C 4.606983 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692162 4.707530 5.891259 34 H 4.685737 2.629677 1.919822 2.489250 3.020642 35 H 4.640017 2.755355 2.157844 1.089807 2.154425 36 H 7.922945 5.584494 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810646 6.305106 7.012928 38 H 10.300694 8.246707 8.533916 8.253619 8.808243 39 H 9.012282 7.143715 6.881410 7.027707 7.141083 40 H 7.121733 4.993708 4.564487 4.567912 4.731863 41 H 4.508336 3.890294 2.720842 3.782160 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038825 43 H 4.444125 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665139 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175303 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829669 7.190745 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522131 8.910448 8.509876 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690190 9.049161 31 C 4.498133 6.778726 6.559769 11.432966 7.716139 32 H 7.052049 8.484747 7.715488 10.082931 8.017572 33 H 5.477830 7.192274 7.023142 11.447406 8.015587 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721536 4.571226 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815101 6.929821 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471761 8.679157 8.599750 13.561372 9.809292 44 H 3.046477 4.663572 4.600964 9.540963 5.745958 45 H 2.627850 3.925911 3.451818 7.858105 4.312734 46 H 2.745331 4.785573 4.143131 8.473774 5.016492 47 H 2.699557 4.527756 4.395854 9.378585 5.559721 48 H 3.427598 5.714357 5.376024 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895928 6.684618 27 C 8.710150 9.624327 9.379912 8.153306 7.059983 28 C 10.087060 11.005982 10.743990 9.499086 8.426179 29 C 10.820692 11.836539 11.702803 10.517664 9.367354 30 C 10.277189 11.386837 11.413552 10.326491 9.094324 31 C 8.920613 10.049478 10.131263 9.093682 7.833739 32 H 8.930936 9.494512 9.221120 8.336592 7.697467 33 H 8.978466 10.029736 10.220544 9.389436 8.261685 34 H 5.155883 6.033394 5.851863 4.713783 3.531429 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292149 9.094453 8.717532 7.434477 6.438746 42 H 11.895446 12.902686 12.743284 11.538728 10.407953 43 H 10.986008 12.145940 12.257747 11.220837 9.958789 44 H 6.703892 7.875582 8.210828 7.454228 6.206393 45 H 5.301610 6.350086 6.570081 5.804491 4.638579 46 H 6.367066 7.341704 7.213379 6.059416 4.839706 47 H 6.751953 7.895607 8.041540 7.077685 5.777237 48 H 7.782837 8.869971 8.853377 7.735718 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156880 5.156710 5.741504 6.295230 6.289768 33 H 3.372145 4.275013 4.701501 4.417205 3.537024 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109769 37 H 8.321517 9.153151 10.512177 11.130691 10.464703 38 H 10.034533 10.649915 12.032393 12.830700 12.332757 39 H 8.115952 8.191275 9.489119 10.602119 10.550896 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452345 46 H 3.359916 3.613787 4.719061 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744156 0.000000 33 H 2.917082 4.151684 0.000000 34 H 4.416984 5.363592 5.229074 0.000000 35 H 2.800940 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330506 8.029699 5.263583 5.198599 37 H 9.090238 9.370154 9.046062 5.700971 6.825395 38 H 10.980983 10.308023 10.831914 7.061975 8.935436 39 H 9.390453 8.351596 9.764976 4.975108 8.040535 40 H 7.078909 7.175867 7.736656 2.709727 5.586507 41 H 3.358034 5.072426 4.971977 3.152419 4.414309 42 H 3.376654 6.981801 5.190647 6.903738 5.944638 43 H 2.129093 6.970855 3.771619 6.532973 4.526657 44 H 2.967606 5.151716 2.549497 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253962 46 H 4.352684 7.436750 6.379481 2.562860 3.053879 47 H 4.501119 8.583176 6.690097 3.850246 2.510662 48 H 3.199862 7.605618 5.764085 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846354 10.143824 7.368292 5.441946 42 H 10.992158 12.208845 13.901584 11.584593 9.481021 43 H 9.604298 11.088599 13.058002 11.499195 9.193503 44 H 5.524513 6.708717 8.680314 7.995922 5.790352 45 H 4.823538 5.486635 7.197580 6.331414 4.286209 46 H 5.803047 6.808355 8.363354 6.282962 3.964107 47 H 5.430706 6.943152 8.821891 7.489551 5.120593 48 H 6.718805 8.075277 9.859764 7.988797 5.621821 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438429 6.187960 4.650317 4.327082 47 H 4.724578 6.817896 6.074930 4.769785 4.903828 48 H 3.318897 5.105519 4.706290 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458022001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059616297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 0.000003480 0.000001080 2 9 0.000002043 0.000003024 0.000001366 3 9 -0.000001184 -0.000000794 -0.000000454 4 8 -0.000000537 -0.000000676 -0.000000386 5 7 0.000003008 -0.000000770 0.000000446 6 7 0.000003205 -0.000002344 0.000000086 7 7 0.000004738 -0.000002046 0.000000689 8 7 -0.000001021 0.000000522 0.000000343 9 7 -0.000002933 -0.000005522 -0.000002257 10 6 0.000003822 -0.000002792 -0.000000041 11 6 0.000004329 -0.000000065 0.000000663 12 6 0.000001923 0.000000259 0.000000568 13 6 0.000000349 0.000000482 0.000000298 14 6 -0.000000599 0.000002122 0.000000332 15 6 -0.000002332 0.000002382 0.000000164 16 6 -0.000000425 0.000001850 0.000000537 17 6 -0.000000304 0.000002146 0.000000563 18 6 -0.000000839 0.000000854 -0.000000276 19 6 -0.000002690 -0.000004395 -0.000001946 20 6 -0.000001396 -0.000000558 -0.000000378 21 6 -0.000001038 -0.000000533 -0.000000644 22 6 -0.000001528 -0.000001799 -0.000000879 23 6 -0.000002092 -0.000003183 -0.000001407 24 6 -0.000002543 -0.000003100 -0.000001552 25 6 -0.000002321 -0.000001738 -0.000001005 26 6 0.000000475 0.000000808 0.000000368 27 6 -0.000000291 -0.000000135 -0.000000284 28 6 -0.000000289 0.000000061 0.000000040 29 6 0.000000554 0.000001300 0.000000494 30 6 0.000001361 0.000002327 0.000000837 31 6 0.000001024 0.000002216 0.000000946 32 1 0.000004141 -0.000004180 -0.000000261 33 1 0.000004384 0.000000687 0.000001230 34 1 -0.000000865 -0.000000766 -0.000000360 35 1 0.000000005 0.000003234 0.000000922 36 1 -0.000000284 0.000002651 0.000000643 37 1 -0.000000336 0.000000328 0.000000018 38 1 -0.000001146 -0.000001890 -0.000000762 39 1 -0.000003145 -0.000004080 -0.000001918 40 1 -0.000002408 -0.000001809 -0.000001034 41 1 -0.000001133 -0.000001023 -0.000000557 42 1 0.000000545 0.000001468 0.000000561 43 1 0.000002025 0.000003229 0.000001436 44 1 0.000002475 0.000001563 0.000001006 45 1 0.000001900 -0.000000080 0.000000505 46 1 -0.000002971 0.000001311 -0.000000275 47 1 -0.000002981 0.000003382 0.000000333 48 1 -0.000002361 0.000002591 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005522 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000061 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= 1.96D-11 DEPred=-6.69D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.34434636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.901233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099884 6.702104 2 9 0 -1.709385 11.024725 3.033159 3 9 0 2.316075 9.186785 -0.079983 4 8 0 1.179743 8.318096 4.482436 5 7 0 1.080694 11.283638 4.984210 6 7 0 2.361022 11.070277 5.349767 7 7 0 2.169830 13.016233 4.216799 8 7 0 -0.477954 7.325368 6.511303 9 7 0 3.571138 4.011250 12.033580 10 6 0 2.970042 12.136278 4.868222 11 6 0 0.988166 12.440476 4.307616 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255298 7.085032 3.484858 16 6 0 -1.424475 7.891941 5.821396 17 6 0 -2.169771 7.374189 8.069802 18 6 0 -0.875839 7.028309 7.794876 19 6 0 2.817516 4.523188 11.316896 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285412 10.081260 22 6 0 0.691554 5.673615 10.937467 23 6 0 1.888495 5.153198 10.435185 24 6 0 2.174720 5.253123 9.071219 25 6 0 1.270516 5.864628 8.222973 26 6 0 0.188455 9.632096 2.808213 27 6 0 1.219099 9.180650 1.990410 28 6 0 1.312099 9.638370 0.689199 29 6 0 0.412590 10.539310 0.150873 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707426 10.540666 2.257228 32 1 0 4.028770 12.286964 4.998456 33 1 0 0.053836 12.812384 3.921281 34 1 0 1.008407 7.866728 5.325733 35 1 0 -2.084543 8.968622 4.122031 36 1 0 -2.727035 7.230089 8.979001 37 1 0 -1.115678 6.699272 10.485781 38 1 0 0.474598 5.601459 11.993180 39 1 0 3.099597 4.850536 8.684520 40 1 0 1.485406 5.937031 7.167358 41 1 0 1.940679 8.479228 2.377268 42 1 0 0.521439 10.872220 -0.870352 43 1 0 -1.345860 11.710537 0.596855 44 1 0 -0.908416 10.830189 5.203830 45 1 0 0.195510 9.918157 6.240521 46 1 0 -0.401490 6.452381 3.719491 47 1 0 -2.168060 6.508974 3.625468 48 1 0 -1.191277 7.382871 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841136 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215840 4.781374 0.000000 5 N 5.379966 3.414407 5.618630 3.009323 0.000000 6 N 6.192293 4.683691 5.747324 3.118041 1.348479 7 N 7.487588 4.518342 5.757464 4.808672 2.185639 8 N 2.551290 5.224859 7.397062 2.801743 4.519878 9 N 9.329230 12.573000 13.232527 9.015957 10.429936 10 C 7.357222 5.147819 5.797577 4.234680 2.076074 11 C 6.300996 3.302328 5.621465 4.130530 1.343360 12 C 3.965740 2.907142 5.890828 2.415276 1.441415 13 C 3.993280 2.857720 4.868010 1.403926 2.493365 14 C 2.843919 3.065318 5.789802 2.436823 3.823411 15 C 3.753672 3.991416 5.466275 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959116 4.298879 17 C 1.712432 6.237478 9.477727 4.997939 5.947284 18 C 2.538715 6.272167 8.767025 4.106242 5.462205 19 C 8.172783 11.462248 12.324343 7.987081 9.424604 20 C 3.975968 7.545824 9.497671 4.781321 6.237386 21 C 4.689599 8.625901 10.863438 6.114773 7.253269 22 C 6.060855 9.842609 11.677569 6.992784 8.189326 23 C 6.749916 10.109874 11.270377 6.778947 8.243056 24 C 6.283560 9.211722 9.961835 5.607224 7.366657 25 C 4.971297 7.901935 9.003833 4.474300 6.315955 26 C 5.201624 2.364701 3.614795 2.347823 2.873785 27 C 6.351860 3.614410 2.343058 2.637374 3.661222 28 C 7.501668 4.067615 1.342959 4.018618 4.605167 29 C 7.736378 3.611922 2.346460 4.927957 4.935740 30 C 6.827418 2.344307 3.601858 4.779092 4.378080 31 C 5.525178 1.356578 4.054270 3.667803 3.344520 32 H 8.274084 6.195326 6.191525 4.912754 3.114164 33 H 6.218817 2.663350 5.854298 4.667032 2.126340 34 H 4.151491 4.755548 5.716145 0.971719 3.434696 35 H 2.842295 2.356680 6.088510 3.347931 4.015143 36 H 2.443601 7.126563 10.551152 6.055226 6.847512 37 H 4.412087 8.637337 11.384200 6.627948 7.490510 38 H 6.755337 10.698765 12.728192 8.018018 9.043239 39 H 7.106298 9.653227 9.809866 5.776445 7.691103 40 H 4.913037 7.292662 7.985916 3.601625 5.789311 41 H 6.503326 4.498079 2.584500 2.244265 3.924338 42 H 8.760328 4.498581 2.585748 5.967349 5.895585 43 H 7.261570 2.556965 4.498578 5.743263 5.031828 44 H 3.697450 2.321897 6.404435 3.345359 2.051927 45 H 3.620725 3.891052 6.706749 2.572892 2.055823 46 H 4.226050 4.804994 5.412775 2.561889 5.209360 47 H 3.540393 4.577469 6.403789 3.900654 5.932790 48 H 4.648149 3.726065 4.680294 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840795 6.682922 0.000000 9 N 9.796306 12.006475 7.607501 0.000000 10 C 1.318768 1.356101 6.142739 10.849874 0.000000 11 C 2.201876 1.317602 5.759347 11.722377 2.081982 12 C 2.438211 3.586493 3.289174 9.915066 3.465775 13 C 3.204477 4.416954 2.956874 9.967445 4.226278 14 C 4.645915 5.819163 2.464149 10.010016 5.716714 15 C 5.695421 6.888133 3.133910 10.287044 6.729210 16 C 4.965303 6.461588 1.301107 8.866067 6.183422 17 C 6.448855 8.093851 2.300771 7.744607 7.703589 18 C 5.726546 7.611436 1.376269 6.844331 7.031888 19 C 8.870141 11.088854 6.465761 1.159165 9.978367 20 C 6.204460 8.280991 2.455566 5.378259 7.499945 21 C 7.201103 9.237202 3.728503 4.819447 8.454362 22 C 7.945657 10.063136 4.866925 3.500990 9.153866 23 C 7.816430 10.028698 5.071021 2.586543 8.995790 24 C 6.908197 9.155942 4.228953 3.502545 8.104044 25 C 6.045105 8.246432 2.849688 4.821680 7.312752 26 C 3.639767 4.166814 4.413386 11.320065 4.272211 27 C 4.019944 4.535679 5.173059 11.537767 4.481443 28 C 4.987132 4.958792 6.515455 12.863231 5.143204 29 C 5.577348 5.074918 7.181752 13.920874 5.598593 30 C 5.306261 4.737855 6.659904 13.749205 5.426215 31 C 4.388583 4.271645 5.337411 12.510654 4.784040 32 H 2.094071 2.144406 6.871441 10.871515 1.077299 33 H 3.224689 2.146233 6.090842 12.475607 3.139757 34 H 3.477480 5.394074 1.976845 8.150308 4.720846 35 H 5.068268 5.872974 3.315123 10.915809 6.011628 36 H 7.335306 8.951944 3.340206 7.704438 8.568890 37 H 7.587606 9.486763 4.073716 5.620267 8.821060 38 H 8.809171 10.877719 5.824963 3.481229 9.984795 39 H 7.095861 9.354336 4.862770 3.484675 8.225749 40 H 5.515482 7.699956 2.492523 5.633741 6.776491 41 H 3.965598 4.901101 4.926604 10.764089 4.542956 42 H 6.489466 5.761344 8.250320 14.929335 6.365903 43 H 6.061442 5.212381 7.413749 14.637438 6.087104 44 H 3.281488 3.902385 3.765443 10.640011 4.106206 45 H 2.609649 4.194218 2.692478 8.935657 3.808056 46 H 5.622654 7.067047 2.926118 9.532313 6.707719 47 H 6.655169 7.842919 3.442529 10.482050 7.720821 48 H 5.889265 6.796277 4.133875 11.228901 6.768196 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529393 1.560584 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056477 4.643562 4.773648 3.904013 4.684185 18 C 6.702764 4.262981 4.240907 3.657027 4.327062 19 C 10.731262 8.840094 8.887362 8.883162 9.191936 20 C 7.543080 5.242821 5.253158 4.913388 5.438818 21 C 8.522824 6.303592 6.508248 6.130708 6.727508 22 C 9.478044 7.376850 7.568540 7.321238 7.830946 23 C 9.563583 7.551257 7.590097 7.509476 7.869083 24 C 8.703899 6.694783 6.549682 6.559677 6.806492 25 C 7.658428 5.494687 5.295523 5.201494 5.506257 26 C 3.282490 2.527400 1.516877 2.515965 3.004963 27 C 4.006149 3.633794 2.525196 3.555857 3.570382 28 C 4.587992 4.769670 3.793193 4.696825 4.574578 29 C 4.606976 5.105488 4.333715 5.071825 5.082257 30 C 3.983274 4.384749 3.832077 4.405577 4.702850 31 C 3.269312 3.083173 2.547181 3.132701 3.707916 32 H 3.121875 4.451569 5.123004 6.638073 7.567856 33 H 1.077285 2.825529 3.692155 4.707525 5.891252 34 H 4.685738 2.629681 1.919823 2.489247 3.020634 35 H 4.640016 2.755355 2.157845 1.089807 2.154426 36 H 7.922922 5.584472 5.823636 4.937169 5.689698 37 H 8.692370 6.476352 6.810621 6.305099 7.012933 38 H 10.300670 8.246688 8.533901 8.253614 8.808239 39 H 9.012359 7.143772 6.881437 7.027706 7.141048 40 H 7.121809 4.993772 4.564521 4.567912 4.731825 41 H 4.508326 3.890294 2.720842 3.782161 3.658525 42 H 5.430341 6.152467 5.413039 6.115312 6.038827 43 H 4.444123 5.043219 4.676257 5.093721 5.453811 44 H 2.644474 1.086536 2.182126 2.665138 4.135383 45 H 3.275136 1.087447 2.157116 2.843993 4.210121 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687290 3.498993 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716444 6.598853 5.685168 0.000000 20 C 3.586339 2.530925 1.466149 4.219096 0.000000 21 C 4.713758 3.016588 2.496445 3.708829 1.398606 22 C 5.964288 4.393476 3.764013 2.446869 2.417010 23 C 6.305833 5.195898 4.257795 1.427378 2.791718 24 C 5.520771 4.937241 3.753164 2.447256 2.417286 25 C 4.140115 3.760028 2.478762 3.710125 1.397988 26 C 3.835225 6.192228 5.725315 10.266966 6.739078 27 C 4.829669 7.190740 6.535531 10.546575 7.370379 28 C 6.072750 8.468957 7.879729 11.890303 8.746474 29 C 6.522131 8.910444 8.509874 12.909588 9.522331 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498132 6.778720 6.559768 11.432972 7.716141 32 H 7.052045 8.484717 7.715478 10.082958 8.017573 33 H 5.477828 7.192261 7.023144 11.447438 8.015600 34 H 2.482989 4.227686 3.217141 7.095503 3.813913 35 H 2.117256 4.258448 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206761 6.598115 2.933462 37 H 4.824345 2.720951 2.721536 4.571227 2.155254 38 H 6.851548 5.052539 4.635228 2.666326 3.396783 39 H 6.157503 5.874771 4.619334 2.667607 3.396988 40 H 3.755089 4.029907 2.675845 4.581718 2.143747 41 H 4.850895 7.107873 6.276019 9.815093 6.929815 42 H 7.579454 9.970215 9.581973 13.932380 10.590941 43 H 6.471760 8.679152 8.599749 13.561378 9.809294 44 H 3.046475 4.663556 4.600965 9.540986 5.745967 45 H 2.627845 3.925888 3.451815 7.858130 4.312743 46 H 2.745330 4.785578 4.143123 8.473745 5.016475 47 H 2.699559 4.527771 4.395851 9.378560 5.559710 48 H 3.427599 5.714365 5.376020 10.151369 6.476061 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015654 9.055796 9.006740 7.895941 6.684632 27 C 8.710136 9.624314 9.379909 8.153314 7.059992 28 C 10.087046 11.005969 10.743986 9.499092 8.426186 29 C 10.820680 11.836529 11.702802 10.517672 9.367363 30 C 10.277179 11.386829 11.413555 10.326504 9.094337 31 C 8.920603 10.049471 10.131268 9.093698 7.833754 32 H 8.930897 9.494485 9.221140 8.336655 7.697524 33 H 8.978454 10.029734 10.220570 9.389485 8.261730 34 H 5.155868 6.033382 5.851863 4.713796 3.531445 35 H 6.800915 8.063123 8.378449 7.512704 6.140760 36 H 2.911773 4.236148 5.266599 5.286218 4.291443 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292132 9.094437 8.717525 7.434481 6.438752 42 H 11.895434 12.902675 12.743282 11.538735 10.407962 43 H 10.985999 12.145935 12.257752 11.220852 9.958803 44 H 6.703881 7.875580 8.210848 7.454266 6.206430 45 H 5.301592 6.350079 6.570102 5.804538 4.638627 46 H 6.367057 7.341689 7.213352 6.059378 4.839671 47 H 6.751956 7.895603 8.041518 7.077648 5.777201 48 H 7.782832 8.869961 8.853357 7.735690 6.466072 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156890 5.156722 5.741520 6.295246 6.289781 33 H 3.372132 4.274996 4.701483 4.417187 3.537009 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235216 8.259362 9.530752 9.937003 9.109764 37 H 8.321494 9.153128 10.512155 11.130670 10.464683 38 H 10.034517 10.649897 12.032375 12.830684 12.332743 39 H 8.115975 8.191292 9.489134 10.602136 10.550918 40 H 5.859840 6.114963 7.463007 8.459489 8.282763 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444216 4.433407 5.669412 6.125093 5.452346 46 H 3.359918 3.613791 4.719066 5.486415 5.324585 47 H 3.996869 4.613471 5.525061 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744167 0.000000 33 H 2.917070 4.151683 0.000000 34 H 4.416985 5.363599 5.229073 0.000000 35 H 2.800939 7.010857 4.403120 3.497058 0.000000 36 H 7.760217 9.330468 8.029682 5.263574 5.198601 37 H 9.090217 9.370079 9.046024 5.700946 6.825391 38 H 10.980970 10.307971 10.831899 7.061958 8.935434 39 H 9.390478 8.351700 9.765046 4.975132 8.040538 40 H 7.078936 7.175965 7.736723 2.709767 5.586511 41 H 3.358035 5.072436 4.971960 3.152418 4.414309 42 H 3.376654 6.981818 5.190629 6.903738 5.944637 43 H 2.129093 6.970869 3.771607 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453364 45 H 4.131517 4.674169 3.711535 2.388724 3.253961 46 H 4.352687 7.436755 6.379473 2.562850 3.053879 47 H 4.501119 8.583180 6.690090 3.850239 2.510662 48 H 3.199864 7.605625 5.764076 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764317 4.284692 4.941954 2.467360 0.000000 41 H 8.181124 8.846330 10.143802 7.368306 5.441967 42 H 10.992154 12.208824 13.901567 11.584609 9.481039 43 H 9.604292 11.088580 13.057991 11.499219 9.193527 44 H 5.524493 6.708684 8.680301 7.995975 5.790408 45 H 4.823510 5.486589 7.197559 6.331480 4.286283 46 H 5.803054 6.808355 8.363345 6.282916 3.964057 47 H 5.430725 6.943170 8.821895 7.489502 5.120539 48 H 6.718815 8.075279 9.859758 7.988761 5.621786 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710689 0.000000 45 H 4.476702 7.181990 6.118776 1.767819 0.000000 46 H 3.375712 6.438434 6.187964 4.650317 4.327079 47 H 4.724579 6.817897 6.074930 4.769784 4.903825 48 H 3.318895 5.105521 4.706293 4.427599 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458372296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059966545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000001 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2241 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2554 454. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000163 0.000003256 0.000000837 2 9 0.000002104 0.000003009 0.000001328 3 9 -0.000000969 -0.000000890 -0.000000617 4 8 -0.000000742 -0.000000669 -0.000000361 5 7 0.000003347 -0.000000696 0.000000197 6 7 0.000002525 -0.000002164 0.000000056 7 7 0.000004951 -0.000001549 0.000000335 8 7 -0.000001246 0.000000877 -0.000000400 9 7 -0.000003065 -0.000005417 -0.000002352 10 6 0.000004156 -0.000003201 0.000000104 11 6 0.000003817 -0.000000553 0.000001352 12 6 0.000001981 0.000000362 0.000000546 13 6 0.000000324 0.000000786 0.000000050 14 6 -0.000000770 0.000002022 0.000000668 15 6 -0.000002287 0.000002392 0.000000192 16 6 -0.000000493 0.000002046 0.000000192 17 6 -0.000000594 0.000002266 0.000000599 18 6 -0.000000985 0.000000694 0.000000232 19 6 -0.000002519 -0.000004521 -0.000001834 20 6 -0.000001277 -0.000000575 -0.000000564 21 6 -0.000000985 -0.000000695 -0.000000221 22 6 -0.000001194 -0.000002004 -0.000000870 23 6 -0.000002414 -0.000002992 -0.000001521 24 6 -0.000002486 -0.000003131 -0.000001265 25 6 -0.000002080 -0.000001803 -0.000001005 26 6 0.000000211 0.000000979 0.000000330 27 6 -0.000000587 0.000000003 -0.000000055 28 6 -0.000000504 0.000000198 0.000000132 29 6 0.000000457 0.000001351 0.000000496 30 6 0.000001386 0.000002229 0.000001021 31 6 0.000001543 0.000001824 0.000000982 32 1 0.000004263 -0.000004106 -0.000000296 33 1 0.000004431 0.000000661 0.000001213 34 1 -0.000000697 -0.000000801 -0.000000358 35 1 0.000000134 0.000003108 0.000000999 36 1 -0.000000330 0.000002642 0.000000763 37 1 -0.000000492 0.000000359 0.000000021 38 1 -0.000001153 -0.000001899 -0.000000915 39 1 -0.000003199 -0.000004015 -0.000001906 40 1 -0.000002409 -0.000001747 -0.000001147 41 1 -0.000001057 -0.000001094 -0.000000593 42 1 0.000000544 0.000001465 0.000000574 43 1 0.000002042 0.000003244 0.000001399 44 1 0.000002692 0.000001479 0.000001034 45 1 0.000001874 0.000000046 0.000000355 46 1 -0.000003044 0.000001308 -0.000000321 47 1 -0.000002978 0.000003335 0.000000297 48 1 -0.000002392 0.000002581 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000089 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.09D-11 DEPred=-9.90D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.16256048D-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: 0.24553 0.75447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 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0.00000 0.00000 -0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02944 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000023 0.000004 NO Predicted change in Energy=-3.142644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901349 8.099861 6.702095 2 9 0 -1.709377 11.024735 3.033170 3 9 0 2.316062 9.186783 -0.079992 4 8 0 1.179738 8.318082 4.482427 5 7 0 1.080708 11.283626 4.984208 6 7 0 2.361039 11.070254 5.349748 7 7 0 2.169844 13.016222 4.216802 8 7 0 -0.477955 7.325371 6.511304 9 7 0 3.571146 4.011284 12.033596 10 6 0 2.970059 12.136256 4.868205 11 6 0 0.988177 12.440472 4.307628 12 6 0 0.046257 10.312491 5.238148 13 6 0 0.063993 9.133627 4.235432 14 6 0 -1.255437 8.315253 4.392886 15 6 0 -1.255313 7.085038 3.484852 16 6 0 -1.424477 7.891938 5.821394 17 6 0 -2.169780 7.374168 8.069794 18 6 0 -0.875843 7.028302 7.794873 19 6 0 2.817522 4.523214 11.316908 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202962 6.285387 10.081256 22 6 0 0.691539 5.673598 10.937466 23 6 0 1.888498 5.153215 10.435193 24 6 0 2.174738 5.253166 9.071232 25 6 0 1.270532 5.864662 8.222983 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219092 9.180646 1.990404 28 6 0 1.312091 9.638370 0.689195 29 6 0 0.412585 10.539318 0.150875 30 6 0 -0.617436 11.000287 0.958842 31 6 0 -0.707424 10.540672 2.257234 32 1 0 4.028790 12.286935 4.998428 33 1 0 0.053845 12.812388 3.921308 34 1 0 1.008406 7.866718 5.325727 35 1 0 -2.084544 8.968630 4.122036 36 1 0 -2.727048 7.230060 8.978989 37 1 0 -1.115711 6.699220 10.485770 38 1 0 0.474570 5.601423 11.993175 39 1 0 3.099629 4.850605 8.684540 40 1 0 1.485435 5.937085 7.167371 41 1 0 1.940669 8.479218 2.377256 42 1 0 0.521433 10.872231 -0.870349 43 1 0 -1.345856 11.710554 0.596867 44 1 0 -0.908402 10.830186 5.203838 45 1 0 0.195524 9.918146 6.240521 46 1 0 -0.401507 6.452381 3.719478 47 1 0 -2.168078 6.508983 3.625464 48 1 0 -1.191297 7.382881 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841146 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379989 3.414403 5.618627 3.009326 0.000000 6 N 6.192318 4.683683 5.747309 3.118039 1.348478 7 N 7.487610 4.518336 5.757467 4.808678 2.185639 8 N 2.551289 5.224855 7.397064 2.801743 4.519871 9 N 9.329231 12.572990 13.232536 9.015957 10.429914 10 C 7.357246 5.147811 5.797565 4.234681 2.076074 11 C 6.301015 3.302325 5.621475 4.130538 1.343360 12 C 3.965760 2.907141 5.890827 2.415276 1.441415 13 C 3.993288 2.857720 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789802 2.436822 3.823411 15 C 3.753658 3.991416 5.466275 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959116 4.298881 17 C 1.712432 6.237483 9.477730 4.997945 5.947300 18 C 2.538715 6.272166 8.767029 4.106245 5.462208 19 C 8.172783 11.462238 12.324352 7.987082 9.424584 20 C 3.975968 7.545819 9.497676 4.781323 6.237380 21 C 4.689599 8.625903 10.863449 6.114785 7.253282 22 C 6.060855 9.842608 11.677582 6.992793 8.189331 23 C 6.749917 10.109866 11.270385 6.778948 8.243039 24 C 6.283561 9.211707 9.961837 5.607215 7.366622 25 C 4.971299 7.901922 9.003833 4.474290 6.315922 26 C 5.201629 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614410 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605165 29 C 7.736381 3.611922 2.346460 4.927956 4.935736 30 C 6.827422 2.344307 3.601858 4.779091 4.378076 31 C 5.525184 1.356578 4.054270 3.667802 3.344515 32 H 8.274110 6.195317 6.191505 4.912753 3.114164 33 H 6.218832 2.663352 5.854318 4.667042 2.126339 34 H 4.151498 4.755547 5.716146 0.971719 3.434694 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126568 10.551155 6.055233 6.847531 37 H 4.412085 8.637347 11.384216 6.627966 7.490542 38 H 6.755335 10.698768 12.728207 8.018032 9.043255 39 H 7.106300 9.653207 9.809864 5.776429 7.691050 40 H 4.913040 7.292642 7.985909 3.601600 5.789258 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261575 2.556965 4.498578 5.743263 5.031822 44 H 3.697470 2.321897 6.404436 3.345359 2.051927 45 H 3.620751 3.891052 6.706747 2.572893 2.055823 46 H 4.226039 4.804993 5.412773 2.561888 5.209360 47 H 3.540372 4.577470 6.403790 3.900653 5.932791 48 H 4.648136 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840790 6.682916 0.000000 9 N 9.796287 12.006449 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849852 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289165 9.915047 3.465775 13 C 3.204473 4.416957 2.956871 9.967441 4.226276 14 C 4.645913 5.819163 2.464151 10.010020 5.716713 15 C 5.695418 6.888135 3.133920 10.287064 6.729208 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448878 8.093866 2.300771 7.744607 7.703610 18 C 5.726554 7.611438 1.376269 6.844332 7.031895 19 C 8.870124 11.088831 6.465762 1.159165 9.978349 20 C 6.204460 8.280986 2.455567 5.378260 7.499944 21 C 7.201126 9.237217 3.728505 4.819447 8.454385 22 C 7.945673 10.063143 4.866927 3.500989 9.153880 23 C 7.816418 10.028680 5.071022 2.586543 8.995776 24 C 6.908159 9.155903 4.228953 3.502545 8.104005 25 C 6.045070 8.246397 2.849688 4.821680 7.312716 26 C 3.639757 4.166815 4.413384 11.320063 4.272204 27 C 4.019931 4.535683 5.173059 11.537770 4.481434 28 C 4.987117 4.958794 6.515457 12.863236 5.143192 29 C 5.577333 5.074916 7.181752 13.920875 5.598579 30 C 5.306247 4.737850 6.659902 13.749202 5.426202 31 C 4.388572 4.271642 5.337408 12.510648 4.784030 32 H 2.094071 2.144406 6.871438 10.871496 1.077299 33 H 3.224689 2.146233 6.090833 12.475578 3.139757 34 H 3.477475 5.394075 1.976845 8.150307 4.720844 35 H 5.068265 5.872972 3.315122 10.915809 6.011625 36 H 7.335333 8.951964 3.340206 7.704439 8.568917 37 H 7.587652 9.486799 4.073719 5.620266 8.821106 38 H 8.809200 10.877738 5.824965 3.481229 9.984824 39 H 7.095801 9.354276 4.862770 3.484675 8.225686 40 H 5.515421 7.699900 2.492521 5.633741 6.776430 41 H 3.965587 4.901108 4.926606 10.764097 4.542950 42 H 6.489450 5.761342 8.250320 14.929338 6.365888 43 H 6.061429 5.212374 7.413747 14.637432 6.087090 44 H 3.281489 3.902383 3.765432 10.639989 4.106206 45 H 2.609652 4.194217 2.692467 8.935634 3.808058 46 H 5.622650 7.067050 2.926132 9.532339 6.707718 47 H 6.655166 7.842921 3.442539 10.482074 7.720819 48 H 5.889259 6.796278 4.133883 11.228922 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529393 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056488 4.643574 4.773654 3.904013 4.684179 18 C 6.702763 4.262981 4.240909 3.657028 4.327066 19 C 10.731238 8.840076 8.887358 8.883166 9.191954 20 C 7.543072 5.242814 5.253157 4.913390 5.438828 21 C 8.522832 6.303599 6.508256 6.130710 6.727513 22 C 9.478044 7.376851 7.568545 7.321241 7.830954 23 C 9.563563 7.551241 7.590094 7.509479 7.869099 24 C 8.703862 6.694754 6.549671 6.559680 6.806515 25 C 7.658394 5.494658 5.295511 5.201496 5.506278 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006159 3.633794 2.525196 3.555857 3.570382 28 C 4.588001 4.769670 3.793193 4.696825 4.574578 29 C 4.606982 5.105487 4.333715 5.071826 5.082257 30 C 3.983277 4.384748 3.832076 4.405578 4.702850 31 C 3.269314 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123001 6.638071 7.567852 33 H 1.077285 2.825529 3.692163 4.707529 5.891259 34 H 4.685740 2.629678 1.919822 2.489249 3.020640 35 H 4.640016 2.755355 2.157845 1.089807 2.154425 36 H 7.922936 5.584487 5.823643 4.937168 5.689691 37 H 8.692397 6.476375 6.810637 6.305103 7.012931 38 H 10.300681 8.246696 8.533910 8.253617 8.808245 39 H 9.012306 7.143731 6.881419 7.027708 7.141076 40 H 7.121758 4.993727 4.564499 4.567914 4.731854 41 H 4.508337 3.890294 2.720842 3.782161 3.658525 42 H 5.430347 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043218 4.676257 5.093722 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530925 1.466150 4.219096 0.000000 21 C 4.713759 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393475 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397988 26 C 3.835226 6.192232 5.725317 10.266965 6.739078 27 C 4.829670 7.190744 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522132 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131676 7.910422 12.690191 9.049161 31 C 4.498132 6.778723 6.559768 11.432967 7.716139 32 H 7.052049 8.484742 7.715488 10.082942 8.017575 33 H 5.477828 7.192266 7.023139 11.447411 8.015587 34 H 2.482991 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720948 2.721536 4.571227 2.155254 38 H 6.851549 5.052538 4.635228 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667608 3.396988 40 H 3.755090 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815101 6.929821 42 H 7.579455 9.970217 9.581975 13.932382 10.590943 43 H 6.471761 8.679155 8.599749 13.561373 9.809292 44 H 3.046475 4.663565 4.600961 9.540966 5.745957 45 H 2.627849 3.925905 3.451816 7.858108 4.312733 46 H 2.745331 4.785575 4.143130 8.473770 5.016490 47 H 2.699558 4.527760 4.395854 9.378581 5.559721 48 H 3.427598 5.714359 5.376024 10.151388 6.476071 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015661 9.055802 9.006739 7.895933 6.684623 27 C 8.710146 9.624323 9.379912 8.153311 7.059988 28 C 10.087055 11.005978 10.743991 9.499090 8.426183 29 C 10.820688 11.836536 11.702803 10.517668 9.367358 30 C 10.277184 11.386833 11.413553 10.326496 9.094329 31 C 8.920608 10.049474 10.131264 9.093687 7.833744 32 H 8.930926 9.494506 9.221129 8.336615 7.697489 33 H 8.978455 10.029728 10.220547 9.389449 8.261697 34 H 5.155878 6.033390 5.851863 4.713788 3.531435 35 H 6.800915 8.063123 8.378449 7.512703 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292144 9.094449 8.717531 7.434481 6.438750 42 H 11.895442 12.902682 12.743284 11.538732 10.407958 43 H 10.986003 12.145937 12.257748 11.220842 9.958794 44 H 6.703883 7.875576 8.210829 7.454236 6.206401 45 H 5.301601 6.350079 6.570083 5.804503 4.638591 46 H 6.367066 7.341703 7.213375 6.059408 4.839699 47 H 6.751957 7.895609 8.041537 7.077677 5.777229 48 H 7.782837 8.869971 8.853374 7.735713 6.466092 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741502 6.295226 6.289764 33 H 3.372146 4.275014 4.701503 4.417206 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235220 8.259366 9.530755 9.937006 9.109767 37 H 8.321508 9.153143 10.512170 11.130683 10.464695 38 H 10.034527 10.649910 12.032388 12.830694 12.332750 39 H 8.115961 8.191283 9.489127 10.602127 10.550904 40 H 5.859823 6.114950 7.462997 8.459478 8.282749 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452346 46 H 3.359917 3.613789 4.719063 5.486413 5.324584 47 H 3.996869 4.613472 5.525062 5.914066 5.448594 48 H 2.664277 3.040382 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744154 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363596 5.229076 0.000000 35 H 2.800940 7.010853 4.403121 3.497059 0.000000 36 H 7.760221 9.330499 8.029689 5.263581 5.198599 37 H 9.090229 9.370132 9.046041 5.700963 6.825392 38 H 10.980977 10.308008 10.831901 7.061970 8.935434 39 H 9.390462 8.351632 9.764997 4.975116 8.040537 40 H 7.078919 7.175902 7.736678 2.709741 5.586510 41 H 3.358035 5.072425 4.971978 3.152419 4.414309 42 H 3.376654 6.981797 5.190648 6.903738 5.944638 43 H 2.129093 6.970851 3.771618 6.532973 4.526657 44 H 2.967606 5.151716 2.549496 3.531452 2.453364 45 H 4.131517 4.674172 3.711531 2.388720 3.253962 46 H 4.352685 7.436752 6.379481 2.562858 3.053879 47 H 4.501120 8.583177 6.690096 3.850245 2.510662 48 H 3.199863 7.605618 5.764085 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941953 2.467359 0.000000 41 H 8.181128 8.846347 10.143818 7.368300 5.441955 42 H 10.992157 12.208837 13.901578 11.584601 9.481029 43 H 9.604295 11.088590 13.057996 11.499204 9.193513 44 H 5.524504 6.708701 8.680304 7.995936 5.790368 45 H 4.823530 5.486617 7.197569 6.331432 4.286230 46 H 5.803050 6.808358 8.363355 6.282952 3.964095 47 H 5.430712 6.943160 8.821896 7.489540 5.120579 48 H 6.718808 8.075279 9.859764 7.988790 5.621813 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375710 6.438432 6.187962 4.650316 4.327082 47 H 4.724579 6.817898 6.074931 4.769783 4.903828 48 H 3.318897 5.105521 4.706292 4.427598 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458312209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059906490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2947 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2554 454. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000020 0.000003377 0.000000958 2 9 0.000002112 0.000002996 0.000001332 3 9 -0.000001086 -0.000000843 -0.000000538 4 8 -0.000000621 -0.000000709 -0.000000340 5 7 0.000003070 -0.000000700 0.000000398 6 7 0.000002817 -0.000002287 0.000000001 7 7 0.000004773 -0.000001716 0.000000488 8 7 -0.000001098 0.000000718 -0.000000159 9 7 -0.000003017 -0.000005470 -0.000002330 10 6 0.000004060 -0.000002991 0.000000094 11 6 0.000004047 -0.000000518 0.000000933 12 6 0.000001962 0.000000394 0.000000572 13 6 0.000000286 0.000000727 0.000000199 14 6 -0.000000626 0.000002099 0.000000533 15 6 -0.000002326 0.000002362 0.000000162 16 6 -0.000000613 0.000001991 0.000000337 17 6 -0.000000457 0.000002222 0.000000557 18 6 -0.000000970 0.000000750 0.000000146 19 6 -0.000002496 -0.000004521 -0.000001778 20 6 -0.000001343 -0.000000559 -0.000000490 21 6 -0.000000995 -0.000000621 -0.000000385 22 6 -0.000001482 -0.000001842 -0.000000856 23 6 -0.000002293 -0.000003063 -0.000001477 24 6 -0.000002536 -0.000003084 -0.000001554 25 6 -0.000002139 -0.000001812 -0.000001009 26 6 0.000000351 0.000000897 0.000000313 27 6 -0.000000505 -0.000000065 -0.000000067 28 6 -0.000000357 0.000000130 0.000000000 29 6 0.000000518 0.000001325 0.000000482 30 6 0.000001323 0.000002286 0.000001020 31 6 0.000001320 0.000001967 0.000000965 32 1 0.000004236 -0.000004141 -0.000000271 33 1 0.000004475 0.000000710 0.000001242 34 1 -0.000000766 -0.000000761 -0.000000399 35 1 0.000000082 0.000003134 0.000000968 36 1 -0.000000305 0.000002621 0.000000717 37 1 -0.000000409 0.000000347 0.000000020 38 1 -0.000001144 -0.000001897 -0.000000832 39 1 -0.000003149 -0.000004062 -0.000001912 40 1 -0.000002404 -0.000001785 -0.000001097 41 1 -0.000001098 -0.000001049 -0.000000571 42 1 0.000000556 0.000001466 0.000000551 43 1 0.000002025 0.000003245 0.000001406 44 1 0.000002657 0.000001487 0.000001040 45 1 0.000001885 -0.000000014 0.000000379 46 1 -0.000003015 0.000001320 -0.000000307 47 1 -0.000002963 0.000003372 0.000000316 48 1 -0.000002363 0.000002564 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000028 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.09D-11 DEPred=-3.14D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.74310224D-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= 1.69168202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 -0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13359 -0.00000 0.00000 -0.00000 -0.00000 3.13359 D3 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 -0.00000 -0.00000 -3.11885 D5 1.22532 0.00000 0.00000 -0.00000 -0.00000 1.22531 D6 -0.87093 -0.00000 0.00000 -0.00000 -0.00000 -0.87093 D7 -2.95283 0.00000 0.00000 -0.00000 -0.00000 -2.95283 D8 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 0.00000 0.00000 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D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.139736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901354 8.099850 6.702091 2 9 0 -1.709373 11.024739 3.033176 3 9 0 2.316056 9.186782 -0.079996 4 8 0 1.179737 8.318076 4.482423 5 7 0 1.080714 11.283621 4.984207 6 7 0 2.361047 11.070244 5.349738 7 7 0 2.169850 13.016218 4.216803 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571148 4.011299 12.033603 10 6 0 2.970067 12.136247 4.868197 11 6 0 0.988182 12.440470 4.307634 12 6 0 0.046262 10.312487 5.238149 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255438 8.315254 4.392886 15 6 0 -1.255319 7.085040 3.484850 16 6 0 -1.424478 7.891937 5.821393 17 6 0 -2.169785 7.374158 8.069790 18 6 0 -0.875845 7.028299 7.794872 19 6 0 2.817524 4.523226 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202970 6.285377 10.081254 22 6 0 0.691532 5.673591 10.937466 23 6 0 1.888499 5.153223 10.435197 24 6 0 2.174746 5.253185 9.071238 25 6 0 1.270539 5.864677 8.222987 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990402 28 6 0 1.312087 9.638371 0.689193 29 6 0 0.412583 10.539321 0.150876 30 6 0 -0.617435 11.000292 0.958845 31 6 0 -0.707423 10.540675 2.257237 32 1 0 4.028799 12.286922 4.998414 33 1 0 0.053848 12.812391 3.921321 34 1 0 1.008406 7.866713 5.325723 35 1 0 -2.084544 8.968634 4.122038 36 1 0 -2.727054 7.230047 8.978984 37 1 0 -1.115726 6.699197 10.485766 38 1 0 0.474558 5.601407 11.993173 39 1 0 3.099643 4.850635 8.684549 40 1 0 1.485448 5.937108 7.167377 41 1 0 1.940665 8.479213 2.377251 42 1 0 0.521429 10.872237 -0.870347 43 1 0 -1.345854 11.710562 0.596874 44 1 0 -0.908396 10.830184 5.203842 45 1 0 0.195531 9.918141 6.240521 46 1 0 -0.401515 6.452381 3.719472 47 1 0 -2.168085 6.508987 3.625462 48 1 0 -1.191305 7.382885 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650790 4.215839 4.781374 0.000000 5 N 5.379998 3.414400 5.618626 3.009327 0.000000 6 N 6.192330 4.683679 5.747301 3.118037 1.348478 7 N 7.487619 4.518333 5.757468 4.808681 2.185639 8 N 2.551289 5.224852 7.397065 2.801743 4.519868 9 N 9.329231 12.572985 13.232542 9.015958 10.429905 10 C 7.357257 5.147806 5.797559 4.234682 2.076074 11 C 6.301023 3.302324 5.621480 4.130542 1.343359 12 C 3.965769 2.907140 5.890827 2.415276 1.441415 13 C 3.993292 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789802 2.436822 3.823411 15 C 3.753653 3.991416 5.466275 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237484 9.477731 4.997948 5.947307 18 C 2.538715 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462233 12.324357 7.987083 9.424575 20 C 3.975968 7.545816 9.497679 4.781325 6.237378 21 C 4.689598 8.625904 10.863455 6.114790 7.253288 22 C 6.060854 9.842607 11.677588 6.992798 8.189333 23 C 6.749917 10.109861 11.270390 6.778950 8.243032 24 C 6.283562 9.211700 9.961839 5.607212 7.366606 25 C 4.971299 7.901915 9.003834 4.474286 6.315907 26 C 5.201631 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501670 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827424 2.344307 3.601858 4.779091 4.378073 31 C 5.525186 1.356578 4.054270 3.667802 3.344513 32 H 8.274122 6.195311 6.191495 4.912753 3.114164 33 H 6.218837 2.663353 5.854329 4.667047 2.126339 34 H 4.151501 4.755547 5.716147 0.971719 3.434693 35 H 2.842293 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126570 10.551156 6.055236 6.847540 37 H 4.412085 8.637351 11.384223 6.627975 7.490557 38 H 6.755335 10.698768 12.728215 8.018039 9.043262 39 H 7.106300 9.653197 9.809864 5.776422 7.691028 40 H 4.913041 7.292633 7.985907 3.601590 5.789235 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895579 43 H 7.261576 2.556965 4.498578 5.743262 5.031820 44 H 3.697479 2.321897 6.404436 3.345359 2.051927 45 H 3.620763 3.891052 6.706747 2.572893 2.055823 46 H 4.226034 4.804993 5.412771 2.561888 5.209361 47 H 3.540363 4.577470 6.403790 3.900653 5.932791 48 H 4.648130 3.726063 4.680297 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682913 0.000000 9 N 9.796280 12.006439 7.607504 0.000000 10 C 1.318768 1.356101 6.142733 10.849844 0.000000 11 C 2.201876 1.317602 5.759336 11.722340 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204471 4.416958 2.956870 9.967439 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695416 6.888135 3.133924 10.287073 6.729207 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448888 8.093873 2.300771 7.744608 7.703620 18 C 5.726558 7.611440 1.376269 6.844332 7.031898 19 C 8.870118 11.088822 6.465763 1.159165 9.978342 20 C 6.204461 8.280983 2.455568 5.378260 7.499944 21 C 7.201137 9.237223 3.728505 4.819447 8.454396 22 C 7.945680 10.063146 4.866928 3.500989 9.153888 23 C 7.816414 10.028673 5.071023 2.586543 8.995771 24 C 6.908143 9.155886 4.228953 3.502546 8.103989 25 C 6.045055 8.246382 2.849688 4.821681 7.312701 26 C 3.639752 4.166816 4.413384 11.320062 4.272200 27 C 4.019925 4.535685 5.173060 11.537773 4.481430 28 C 4.987109 4.958794 6.515457 12.863240 5.143185 29 C 5.577325 5.074915 7.181752 13.920877 5.598572 30 C 5.306241 4.737848 6.659902 13.749201 5.426195 31 C 4.388566 4.271640 5.337407 12.510646 4.784024 32 H 2.094071 2.144406 6.871437 10.871489 1.077299 33 H 3.224688 2.146233 6.090829 12.475566 3.139757 34 H 3.477473 5.394076 1.976846 8.150308 4.720843 35 H 5.068263 5.872971 3.315121 10.915809 6.011624 36 H 7.335346 8.951973 3.340207 7.704440 8.568929 37 H 7.587673 9.486815 4.073720 5.620266 8.821127 38 H 8.809214 10.877747 5.824966 3.481229 9.984838 39 H 7.095775 9.354251 4.862770 3.484676 8.225659 40 H 5.515394 7.699877 2.492521 5.633741 6.776404 41 H 3.965582 4.901111 4.926608 10.764101 4.542948 42 H 6.489443 5.761340 8.250321 14.929340 6.365881 43 H 6.061422 5.212370 7.413745 14.637430 6.087083 44 H 3.281489 3.902383 3.765427 10.639979 4.106206 45 H 2.609654 4.194217 2.692462 8.935624 3.808059 46 H 5.622648 7.067051 2.926138 9.532351 6.707717 47 H 6.655165 7.842921 3.442543 10.482084 7.720819 48 H 5.889257 6.796279 4.133887 11.228932 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643579 4.773656 3.904013 4.684177 18 C 6.702762 4.262981 4.240909 3.657028 4.327068 19 C 10.731228 8.840069 8.887357 8.883167 9.191962 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522835 6.303602 6.508259 6.130712 6.727515 22 C 9.478044 7.376851 7.568547 7.321243 7.830958 23 C 9.563554 7.551235 7.590093 7.509481 7.869106 24 C 8.703846 6.694741 6.549666 6.559681 6.806525 25 C 7.658380 5.494645 5.295506 5.201497 5.506287 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555857 3.570382 28 C 4.588005 4.769669 3.793192 4.696825 4.574578 29 C 4.606986 5.105486 4.333715 5.071826 5.082257 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692166 4.707531 5.891262 34 H 4.685741 2.629676 1.919822 2.489250 3.020643 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922941 5.584493 5.823646 4.937168 5.689688 37 H 8.692408 6.476385 6.810643 6.305105 7.012930 38 H 10.300685 8.246700 8.533914 8.253619 8.808247 39 H 9.012284 7.143713 6.881411 7.027709 7.141088 40 H 7.121736 4.993708 4.564489 4.567914 4.731867 41 H 4.508343 3.890294 2.720842 3.782161 3.658525 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530925 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829670 7.190746 6.535535 10.546581 7.370384 28 C 6.072750 8.468961 7.879733 11.890311 8.746479 29 C 6.522131 8.910448 8.509876 12.909591 9.522334 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432965 7.716138 32 H 7.052051 8.484753 7.715493 10.082937 8.017577 33 H 5.477827 7.192268 7.023136 11.447399 8.015581 34 H 2.482993 4.227696 3.217148 7.095504 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755090 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929823 42 H 7.579455 9.970218 9.581976 13.932384 10.590944 43 H 6.471760 8.679155 8.599749 13.561371 9.809291 44 H 3.046474 4.663569 4.600959 9.540956 5.745951 45 H 2.627851 3.925913 3.451817 7.858099 4.312729 46 H 2.745332 4.785574 4.143134 8.473781 5.016497 47 H 2.699557 4.527756 4.395856 9.378591 5.559725 48 H 3.427598 5.714357 5.376026 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015664 9.055805 9.006739 7.895930 6.684619 27 C 8.710151 9.624328 9.379914 8.153310 7.059987 28 C 10.087060 11.005983 10.743993 9.499090 8.426182 29 C 10.820691 11.836539 11.702804 10.517667 9.367357 30 C 10.277186 11.386835 11.413552 10.326492 9.094325 31 C 8.920610 10.049475 10.131262 9.093683 7.833739 32 H 8.930940 9.494516 9.221126 8.336598 7.697474 33 H 8.978455 10.029725 10.220537 9.389433 8.261683 34 H 5.155883 6.033394 5.851864 4.713784 3.531431 35 H 6.800915 8.063123 8.378449 7.512702 6.140759 36 H 2.911769 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292150 9.094456 8.717535 7.434482 6.438750 42 H 11.895445 12.902686 12.743285 11.538731 10.407957 43 H 10.986004 12.145937 12.257746 11.220838 9.958790 44 H 6.703883 7.875573 8.210821 7.454223 6.206388 45 H 5.301604 6.350079 6.570075 5.804487 4.638576 46 H 6.367070 7.341709 7.213386 6.059422 4.839712 47 H 6.751957 7.895612 8.041545 7.077690 5.777241 48 H 7.782840 8.869975 8.853382 7.735723 6.466101 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295216 6.289755 33 H 3.372153 4.275023 4.701513 4.417215 3.537031 34 H 3.182257 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259368 9.530756 9.937007 9.109768 37 H 8.321514 9.153150 10.512176 11.130688 10.464699 38 H 10.034531 10.649916 12.032394 12.830699 12.332753 39 H 8.115955 8.191280 9.489125 10.602123 10.550898 40 H 5.859816 6.114945 7.462993 8.459474 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996870 4.613472 5.525062 5.914067 5.448594 48 H 2.664277 3.040383 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917088 4.151684 0.000000 34 H 4.416984 5.363595 5.229077 0.000000 35 H 2.800940 7.010852 4.403122 3.497060 0.000000 36 H 7.760223 9.330513 8.029691 5.263585 5.198598 37 H 9.090234 9.370157 9.046048 5.700971 6.825392 38 H 10.980979 10.308026 10.831901 7.061975 8.935434 39 H 9.390455 8.351604 9.764976 4.975109 8.040536 40 H 7.078912 7.175875 7.736658 2.709730 5.586509 41 H 3.358034 5.072420 4.971987 3.152420 4.414309 42 H 3.376654 6.981786 5.190657 6.903739 5.944638 43 H 2.129093 6.970842 3.771624 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388718 3.253963 46 H 4.352685 7.436750 6.379485 2.562862 3.053879 47 H 4.501120 8.583175 6.690098 3.850247 2.510663 48 H 3.199863 7.605615 5.764090 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846355 10.143826 7.368298 5.441951 42 H 10.992157 12.208843 13.901583 11.584598 9.481026 43 H 9.604296 11.088594 13.057998 11.499197 9.193506 44 H 5.524509 6.708708 8.680305 7.995918 5.790350 45 H 4.823539 5.486629 7.197573 6.331410 4.286207 46 H 5.803048 6.808359 8.363360 6.282968 3.964112 47 H 5.430706 6.943155 8.821896 7.489556 5.120597 48 H 6.718805 8.075279 9.859767 7.988802 5.621825 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650316 4.327083 47 H 4.724579 6.817898 6.074931 4.769784 4.903829 48 H 3.318898 5.105521 4.706292 4.427598 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458409515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060003807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000003 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2792 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 0.000003438 0.000000981 2 9 0.000002056 0.000003013 0.000001370 3 9 -0.000001116 -0.000000835 -0.000000506 4 8 -0.000000547 -0.000000735 -0.000000311 5 7 0.000003071 -0.000000754 0.000000552 6 7 0.000002801 -0.000002314 -0.000000105 7 7 0.000004798 -0.000001710 0.000000546 8 7 -0.000001018 0.000000709 -0.000000180 9 7 -0.000003032 -0.000005455 -0.000002354 10 6 0.000004021 -0.000002910 0.000000115 11 6 0.000004110 -0.000000630 0.000000782 12 6 0.000002057 0.000000464 0.000000587 13 6 0.000000240 0.000000643 0.000000262 14 6 -0.000000602 0.000002142 0.000000562 15 6 -0.000002373 0.000002371 0.000000155 16 6 -0.000000656 0.000001918 0.000000469 17 6 -0.000000508 0.000002230 0.000000539 18 6 -0.000000942 0.000000776 0.000000082 19 6 -0.000002517 -0.000004508 -0.000001788 20 6 -0.000001356 -0.000000553 -0.000000510 21 6 -0.000001021 -0.000000608 -0.000000335 22 6 -0.000001462 -0.000001853 -0.000000862 23 6 -0.000002255 -0.000003085 -0.000001480 24 6 -0.000002564 -0.000003079 -0.000001535 25 6 -0.000002071 -0.000001848 -0.000001050 26 6 0.000000370 0.000000883 0.000000341 27 6 -0.000000438 -0.000000116 -0.000000091 28 6 -0.000000350 0.000000157 -0.000000090 29 6 0.000000512 0.000001322 0.000000522 30 6 0.000001319 0.000002289 0.000001027 31 6 0.000001289 0.000002035 0.000000821 32 1 0.000004212 -0.000004149 -0.000000265 33 1 0.000004453 0.000000776 0.000001227 34 1 -0.000000813 -0.000000725 -0.000000435 35 1 0.000000075 0.000003132 0.000000939 36 1 -0.000000304 0.000002602 0.000000730 37 1 -0.000000408 0.000000361 0.000000013 38 1 -0.000001152 -0.000001890 -0.000000813 39 1 -0.000003145 -0.000004066 -0.000001918 40 1 -0.000002419 -0.000001786 -0.000001084 41 1 -0.000001098 -0.000001045 -0.000000556 42 1 0.000000564 0.000001456 0.000000559 43 1 0.000002037 0.000003228 0.000001419 44 1 0.000002585 0.000001501 0.000001046 45 1 0.000001874 -0.000000057 0.000000394 46 1 -0.000002985 0.000001312 -0.000000299 47 1 -0.000002938 0.000003399 0.000000319 48 1 -0.000002347 0.000002554 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000022 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= -8.19D-12 DEPred=-1.14D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.24023668D-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= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.746374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901348 8.099865 6.702096 2 9 0 -1.709379 11.024733 3.033168 3 9 0 2.316064 9.186782 -0.079990 4 8 0 1.179738 8.318085 4.482429 5 7 0 1.080706 11.283628 4.984209 6 7 0 2.361035 11.070257 5.349754 7 7 0 2.169845 13.016222 4.216802 8 7 0 -0.477955 7.325371 6.511303 9 7 0 3.571146 4.011280 12.033592 10 6 0 2.970057 12.136258 4.868211 11 6 0 0.988178 12.440471 4.307625 12 6 0 0.046255 10.312493 5.238148 13 6 0 0.063992 9.133628 4.235432 14 6 0 -1.255437 8.315253 4.392886 15 6 0 -1.255311 7.085037 3.484853 16 6 0 -1.424478 7.891939 5.821394 17 6 0 -2.169779 7.374171 8.069795 18 6 0 -0.875843 7.028304 7.794874 19 6 0 2.817522 4.523211 11.316905 20 6 0 0.070064 6.386975 8.713325 21 6 0 -0.202960 6.285390 10.081256 22 6 0 0.691541 5.673600 10.937465 23 6 0 1.888498 5.153213 10.435191 24 6 0 2.174736 5.253161 9.071229 25 6 0 1.270531 5.864658 8.222981 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219093 9.180646 1.990406 28 6 0 1.312091 9.638370 0.689196 29 6 0 0.412585 10.539315 0.150875 30 6 0 -0.617436 11.000285 0.958840 31 6 0 -0.707425 10.540671 2.257233 32 1 0 4.028788 12.286938 4.998438 33 1 0 0.053847 12.812387 3.921301 34 1 0 1.008406 7.866720 5.325728 35 1 0 -2.084545 8.968629 4.122035 36 1 0 -2.727047 7.230065 8.978991 37 1 0 -1.115707 6.699225 10.485772 38 1 0 0.474575 5.601426 11.993175 39 1 0 3.099626 4.850598 8.684536 40 1 0 1.485432 5.937079 7.167369 41 1 0 1.940670 8.479220 2.377259 42 1 0 0.521433 10.872228 -0.870350 43 1 0 -1.345857 11.710550 0.596865 44 1 0 -0.908404 10.830188 5.203836 45 1 0 0.195520 9.918149 6.240521 46 1 0 -0.401505 6.452382 3.719480 47 1 0 -2.168075 6.508982 3.625465 48 1 0 -1.191294 7.382880 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841145 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650786 4.215839 4.781374 0.000000 5 N 5.379985 3.414405 5.618628 3.009324 0.000000 6 N 6.192313 4.683686 5.747314 3.118038 1.348478 7 N 7.487607 4.518340 5.757466 4.808675 2.185639 8 N 2.551289 5.224855 7.397063 2.801742 4.519872 9 N 9.329231 12.572991 13.232533 9.015957 10.429916 10 C 7.357242 5.147814 5.797569 4.234680 2.076074 11 C 6.301013 3.302327 5.621472 4.130535 1.343359 12 C 3.965757 2.907141 5.890828 2.415276 1.441415 13 C 3.993287 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065318 5.789802 2.436823 3.823411 15 C 3.753661 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959116 4.298881 17 C 1.712432 6.237482 9.477729 4.997944 5.947297 18 C 2.538715 6.272166 8.767028 4.106244 5.462207 19 C 8.172784 11.462239 12.324349 7.987082 9.424585 20 C 3.975968 7.545820 9.497675 4.781322 6.237380 21 C 4.689599 8.625904 10.863447 6.114783 7.253280 22 C 6.060855 9.842609 11.677579 6.992792 8.189330 23 C 6.749917 10.109867 11.270383 6.778948 8.243040 24 C 6.283561 9.211708 9.961835 5.607216 7.366625 25 C 4.971299 7.901923 9.003831 4.474291 6.315925 26 C 5.201628 2.364701 3.614795 2.347822 2.873784 27 C 6.351862 3.614409 2.343058 2.637374 3.661221 28 C 7.501669 4.067615 1.342959 4.018617 4.605166 29 C 7.736380 3.611921 2.346460 4.927956 4.935738 30 C 6.827421 2.344306 3.601858 4.779091 4.378078 31 C 5.525183 1.356578 4.054270 3.667802 3.344517 32 H 8.274105 6.195321 6.191512 4.912752 3.114164 33 H 6.218832 2.663353 5.854312 4.667038 2.126339 34 H 4.151497 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015143 36 H 2.443601 7.126568 10.551154 6.055232 6.847528 37 H 4.412086 8.637347 11.384213 6.627964 7.490539 38 H 6.755336 10.698768 12.728204 8.018030 9.043253 39 H 7.106300 9.653209 9.809862 5.776430 7.691055 40 H 4.913039 7.292644 7.985908 3.601602 5.789263 41 H 6.503328 4.498079 2.584499 2.244265 3.924338 42 H 8.760329 4.498581 2.585749 5.967349 5.895582 43 H 7.261574 2.556965 4.498578 5.743262 5.031825 44 H 3.697469 2.321897 6.404435 3.345359 2.051927 45 H 3.620746 3.891051 6.706748 2.572893 2.055823 46 H 4.226041 4.804993 5.412771 2.561888 5.209360 47 H 3.540375 4.577470 6.403789 3.900653 5.932791 48 H 4.648138 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682916 0.000000 9 N 9.796286 12.006450 7.607503 0.000000 10 C 1.318768 1.356101 6.142734 10.849851 0.000000 11 C 2.201876 1.317602 5.759340 11.722353 2.081982 12 C 2.438211 3.586493 3.289167 9.915050 3.465775 13 C 3.204474 4.416956 2.956872 9.967441 4.226276 14 C 4.645913 5.819164 2.464150 10.010019 5.716713 15 C 5.695418 6.888134 3.133918 10.287061 6.729208 16 C 4.965306 6.461590 1.301107 8.866069 6.183425 17 C 6.448873 8.093864 2.300771 7.744608 7.703605 18 C 5.726550 7.611437 1.376269 6.844332 7.031892 19 C 8.870123 11.088832 6.465763 1.159165 9.978347 20 C 6.204457 8.280985 2.455567 5.378260 7.499941 21 C 7.201121 9.237214 3.728505 4.819447 8.454380 22 C 7.945668 10.063141 4.866927 3.500990 9.153875 23 C 7.816417 10.028680 5.071022 2.586543 8.995774 24 C 6.908161 9.155905 4.228953 3.502546 8.104006 25 C 6.045071 8.246399 2.849688 4.821681 7.312717 26 C 3.639760 4.166815 4.413384 11.320062 4.272206 27 C 4.019935 4.535682 5.173059 11.537769 4.481437 28 C 4.987122 4.958794 6.515456 12.863234 5.143196 29 C 5.577338 5.074918 7.181752 13.920874 5.598585 30 C 5.306252 4.737853 6.659902 13.749202 5.426208 31 C 4.388576 4.271644 5.337408 12.510648 4.784034 32 H 2.094071 2.144407 6.871437 10.871492 1.077299 33 H 3.224688 2.146233 6.090835 12.475582 3.139757 34 H 3.477475 5.394073 1.976846 8.150307 4.720842 35 H 5.068266 5.872974 3.315121 10.915809 6.011627 36 H 7.335327 8.951961 3.340207 7.704440 8.568911 37 H 7.587644 9.486795 4.073719 5.620266 8.821099 38 H 8.809193 10.877735 5.824965 3.481229 9.984817 39 H 7.095805 9.354281 4.862770 3.484675 8.225690 40 H 5.515425 7.699905 2.492522 5.633741 6.776434 41 H 3.965590 4.901105 4.926605 10.764094 4.542952 42 H 6.489456 5.761344 8.250320 14.929336 6.365895 43 H 6.061434 5.212378 7.413746 14.637432 6.087096 44 H 3.281488 3.902384 3.765435 10.639993 4.106206 45 H 2.609651 4.194217 2.692469 8.935638 3.808057 46 H 5.622650 7.067048 2.926130 9.532335 6.707717 47 H 6.655167 7.842921 3.442536 10.482069 7.720820 48 H 5.889261 6.796278 4.133882 11.228919 6.768193 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056487 4.643573 4.773653 3.904013 4.684180 18 C 6.702763 4.262981 4.240909 3.657028 4.327065 19 C 10.731240 8.840079 8.887358 8.883165 9.191951 20 C 7.543072 5.242815 5.253157 4.913390 5.438826 21 C 8.522831 6.303599 6.508255 6.130710 6.727512 22 C 9.478044 7.376852 7.568544 7.321241 7.830952 23 C 9.563565 7.551244 7.590094 7.509479 7.869096 24 C 8.703865 6.694758 6.549672 6.559679 6.806511 25 C 7.658397 5.494662 5.295512 5.201495 5.506274 26 C 3.282495 2.527399 1.516877 2.515965 3.004963 27 C 4.006156 3.633794 2.525196 3.555857 3.570382 28 C 4.587998 4.769670 3.793193 4.696825 4.574578 29 C 4.606981 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638072 7.567853 33 H 1.077284 2.825529 3.692160 4.707529 5.891258 34 H 4.685738 2.629679 1.919823 2.489249 3.020640 35 H 4.640017 2.755355 2.157845 1.089807 2.154425 36 H 7.922934 5.584485 5.823642 4.937168 5.689692 37 H 8.692395 6.476374 6.810635 6.305103 7.012931 38 H 10.300680 8.246696 8.533909 8.253617 8.808243 39 H 9.012311 7.143736 6.881421 7.027707 7.141071 40 H 7.121763 4.993733 4.564501 4.567913 4.731849 41 H 4.508334 3.890294 2.720842 3.782161 3.658525 42 H 5.430347 6.152466 5.413039 6.115312 6.038827 43 H 4.444125 5.043218 4.676256 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135383 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016587 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192232 5.725316 10.266964 6.739078 27 C 4.829669 7.190743 6.535533 10.546577 7.370381 28 C 6.072750 8.468959 7.879731 11.890306 8.746476 29 C 6.522131 8.910446 8.509875 12.909589 9.522332 30 C 5.827312 8.131676 7.910421 12.690191 9.049161 31 C 4.498132 6.778723 6.559768 11.432967 7.716139 32 H 7.052048 8.484736 7.715484 10.082938 8.017571 33 H 5.477829 7.192267 7.023141 11.447415 8.015590 34 H 2.482991 4.227691 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775386 5.690977 36 H 3.479251 1.076081 2.206762 6.598117 2.933463 37 H 4.824347 2.720949 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667608 3.396988 40 H 3.755089 4.029910 2.675846 4.581718 2.143747 41 H 4.850896 7.107876 6.276022 9.815098 6.929819 42 H 7.579454 9.970217 9.581975 13.932381 10.590942 43 H 6.471760 8.679155 8.599749 13.561373 9.809292 44 H 3.046476 4.663565 4.600963 9.540970 5.745960 45 H 2.627848 3.925902 3.451816 7.858112 4.312735 46 H 2.745331 4.785576 4.143129 8.473766 5.016487 47 H 2.699558 4.527762 4.395853 9.378578 5.559718 48 H 3.427598 5.714360 5.376023 10.151385 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015660 9.055801 9.006738 7.895933 6.684623 27 C 8.710144 9.624321 9.379910 8.153309 7.059987 28 C 10.087054 11.005976 10.743989 9.499089 8.426182 29 C 10.820687 11.836534 11.702802 10.517667 9.367358 30 C 10.277184 11.386833 11.413552 10.326496 9.094329 31 C 8.920608 10.049474 10.131264 9.093688 7.833744 32 H 8.930919 9.494498 9.221125 8.336615 7.697489 33 H 8.978457 10.029731 10.220550 9.389453 8.261701 34 H 5.155877 6.033388 5.851862 4.713788 3.531435 35 H 6.800915 8.063123 8.378449 7.512702 6.140759 36 H 2.911771 4.236148 5.266601 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292142 9.094447 8.717529 7.434479 6.438749 42 H 11.895441 12.902681 12.743283 11.538731 10.407957 43 H 10.986003 12.145937 12.257748 11.220842 9.958794 44 H 6.703885 7.875578 8.210833 7.454241 6.206406 45 H 5.301601 6.350080 6.570087 5.804508 4.638597 46 H 6.367064 7.341701 7.213371 6.059403 4.839695 47 H 6.751956 7.895607 8.041533 7.077672 5.777223 48 H 7.782836 8.869969 8.853371 7.735709 6.466089 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156883 5.156713 5.741508 6.295234 6.289771 33 H 3.372142 4.275008 4.701497 4.417201 3.537020 34 H 3.182256 3.590984 4.972765 5.854646 5.615363 35 H 2.707921 3.937362 4.875457 4.947002 4.035571 36 H 7.235220 8.259366 9.530754 9.937005 9.109766 37 H 8.321507 9.153141 10.512168 11.130681 10.464694 38 H 10.034525 10.649907 12.032385 12.830693 12.332750 39 H 8.115961 8.191283 9.489126 10.602126 10.550904 40 H 5.859824 6.114950 7.462997 8.459478 8.282749 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433406 5.669411 6.125093 5.452345 46 H 3.359916 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744159 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363594 5.229074 0.000000 35 H 2.800940 7.010855 4.403123 3.497060 0.000000 36 H 7.760221 9.330491 8.029690 5.263580 5.198600 37 H 9.090229 9.370122 9.046042 5.700961 6.825393 38 H 10.980976 10.307999 10.831903 7.061968 8.935435 39 H 9.390463 8.351636 9.765002 4.975117 8.040536 40 H 7.078920 7.175906 7.736682 2.709743 5.586509 41 H 3.358034 5.072428 4.971972 3.152419 4.414309 42 H 3.376654 6.981805 5.190643 6.903738 5.944638 43 H 2.129093 6.970859 3.771617 6.532973 4.526656 44 H 2.967605 5.151716 2.549497 3.531453 2.453365 45 H 4.131517 4.674171 3.711532 2.388721 3.253961 46 H 4.352685 7.436751 6.379479 2.562857 3.053879 47 H 4.501120 8.583177 6.690095 3.850244 2.510662 48 H 3.199863 7.605621 5.764083 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269051 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941954 2.467359 0.000000 41 H 8.181127 8.846344 10.143815 7.368299 5.441955 42 H 10.992156 12.208836 13.901576 11.584600 9.481029 43 H 9.604295 11.088590 13.057996 11.499204 9.193513 44 H 5.524504 6.708701 8.680306 7.995942 5.790373 45 H 4.823527 5.486614 7.197569 6.331439 4.286238 46 H 5.803051 6.808357 8.363354 6.282946 3.964089 47 H 5.430714 6.943161 8.821895 7.489533 5.120572 48 H 6.718809 8.075279 9.859763 7.988785 5.621809 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650317 4.327081 47 H 4.724579 6.817898 6.074931 4.769785 4.903827 48 H 3.318897 5.105521 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458565553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060159834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000005 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2690 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000003386 0.000000977 2 9 0.000002052 0.000003035 0.000001373 3 9 -0.000001110 -0.000000839 -0.000000513 4 8 -0.000000605 -0.000000724 -0.000000365 5 7 0.000003126 -0.000000728 0.000000392 6 7 0.000002937 -0.000002315 0.000000014 7 7 0.000004813 -0.000001807 0.000000578 8 7 -0.000001020 0.000000661 0.000000053 9 7 -0.000002956 -0.000005501 -0.000002263 10 6 0.000003968 -0.000002944 0.000000009 11 6 0.000004105 -0.000000329 0.000000919 12 6 0.000001935 0.000000331 0.000000559 13 6 0.000000345 0.000000643 0.000000232 14 6 -0.000000627 0.000002090 0.000000477 15 6 -0.000002299 0.000002377 0.000000171 16 6 -0.000000549 0.000001953 0.000000435 17 6 -0.000000395 0.000002191 0.000000542 18 6 -0.000000945 0.000000779 -0.000000008 19 6 -0.000002755 -0.000004352 -0.000002041 20 6 -0.000001352 -0.000000551 -0.000000494 21 6 -0.000001009 -0.000000626 -0.000000431 22 6 -0.000001318 -0.000001932 -0.000000901 23 6 -0.000002199 -0.000003118 -0.000001408 24 6 -0.000002540 -0.000003095 -0.000001363 25 6 -0.000002172 -0.000001784 -0.000000994 26 6 0.000000358 0.000000873 0.000000363 27 6 -0.000000405 -0.000000102 -0.000000179 28 6 -0.000000386 0.000000141 0.000000027 29 6 0.000000527 0.000001311 0.000000502 30 6 0.000001362 0.000002295 0.000000934 31 6 0.000001254 0.000002052 0.000000910 32 1 0.000004186 -0.000004162 -0.000000285 33 1 0.000004420 0.000000706 0.000001233 34 1 -0.000000806 -0.000000748 -0.000000383 35 1 0.000000047 0.000003186 0.000000940 36 1 -0.000000296 0.000002627 0.000000686 37 1 -0.000000417 0.000000328 0.000000004 38 1 -0.000001165 -0.000001908 -0.000000852 39 1 -0.000003166 -0.000004025 -0.000001912 40 1 -0.000002409 -0.000001765 -0.000001078 41 1 -0.000001104 -0.000001056 -0.000000574 42 1 0.000000552 0.000001462 0.000000571 43 1 0.000002034 0.000003242 0.000001420 44 1 0.000002578 0.000001512 0.000001028 45 1 0.000001887 -0.000000037 0.000000439 46 1 -0.000003008 0.000001315 -0.000000297 47 1 -0.000002989 0.000003366 0.000000323 48 1 -0.000002367 0.000002584 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005501 RMS 0.000001874 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 0.000000046 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.50D-11 DEPred=-1.75D-12 R=-8.59D+00 Trust test=-8.59D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.67352153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 -0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 -0.00000 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-0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.871353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901380 8.099786 6.702066 2 9 0 -1.709349 11.024767 3.033208 3 9 0 2.316018 9.186773 -0.080023 4 8 0 1.179726 8.318037 4.482397 5 7 0 1.080752 11.283589 4.984202 6 7 0 2.361095 11.070182 5.349680 7 7 0 2.169885 13.016193 4.216809 8 7 0 -0.477956 7.325381 6.511307 9 7 0 3.571166 4.011392 12.033647 10 6 0 2.970113 12.136190 4.868146 11 6 0 0.988211 12.440461 4.307669 12 6 0 0.046295 10.312462 5.238154 13 6 0 0.063995 9.133608 4.235425 14 6 0 -1.255448 8.315259 4.392885 15 6 0 -1.255361 7.085055 3.484835 16 6 0 -1.424485 7.891928 5.821389 17 6 0 -2.169811 7.374099 8.069768 18 6 0 -0.875857 7.028280 7.794866 19 6 0 2.817537 4.523298 11.316947 20 6 0 0.070056 6.386977 8.713328 21 6 0 -0.203021 6.285308 10.081243 22 6 0 0.691488 5.673545 10.937464 23 6 0 1.888505 5.153270 10.435220 24 6 0 2.174796 5.253301 9.071276 25 6 0 1.270583 5.864770 8.223015 26 6 0 0.188450 9.632091 2.808211 27 6 0 1.219070 9.180632 1.990385 28 6 0 1.312063 9.638371 0.689181 29 6 0 0.412570 10.539344 0.150883 30 6 0 -0.617432 11.000324 0.958867 31 6 0 -0.707414 10.540695 2.257255 32 1 0 4.028852 12.286846 4.998326 33 1 0 0.053868 12.812405 3.921401 34 1 0 1.008403 7.866685 5.325705 35 1 0 -2.084546 8.968656 4.122053 36 1 0 -2.727090 7.229968 8.978953 37 1 0 -1.115818 6.699053 10.485738 38 1 0 0.474479 5.601307 11.993161 39 1 0 3.099732 4.850823 8.684605 40 1 0 1.485527 5.937253 7.167416 41 1 0 1.940637 8.479183 2.377219 42 1 0 0.521413 10.872269 -0.870338 43 1 0 -1.345841 11.710611 0.596910 44 1 0 -0.908358 10.830170 5.203867 45 1 0 0.195575 9.918107 6.240521 46 1 0 -0.401563 6.452380 3.719438 47 1 0 -2.168133 6.509015 3.625453 48 1 0 -1.191357 7.382913 2.439825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841175 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650806 4.215838 4.781374 0.000000 5 N 5.380059 3.414386 5.618619 3.009336 0.000000 6 N 6.192402 4.683654 5.747254 3.118031 1.348478 7 N 7.487676 4.518312 5.757480 4.808703 2.185639 8 N 2.551289 5.224840 7.397073 2.801741 4.519848 9 N 9.329232 12.572954 13.232572 9.015961 10.429846 10 C 7.357326 5.147778 5.797523 4.234687 2.076073 11 C 6.301072 3.302313 5.621512 4.130568 1.343359 12 C 3.965824 2.907138 5.890825 2.415278 1.441416 13 C 3.993314 2.857719 4.868010 1.403926 2.493367 14 C 2.843912 3.065319 5.789802 2.436820 3.823411 15 C 3.753617 3.991416 5.466276 2.906032 5.033210 16 C 1.732056 4.203544 7.105958 2.959119 4.298891 17 C 1.712432 6.237494 9.477739 4.997964 5.947351 18 C 2.538716 6.272160 8.767042 4.106257 5.462216 19 C 8.172785 11.462205 12.324385 7.987086 9.424522 20 C 3.975968 7.545803 9.497696 4.781332 6.237363 21 C 4.689596 8.625908 10.863488 6.114822 7.253324 22 C 6.060853 9.842604 11.677623 6.992825 8.189349 23 C 6.749918 10.109837 11.270414 6.778954 8.242989 24 C 6.283566 9.211659 9.961848 5.607190 7.366510 25 C 4.971303 7.901877 9.003837 4.474259 6.315817 26 C 5.201646 2.364701 3.614795 2.347822 2.873776 27 C 6.351872 3.614409 2.343058 2.637374 3.661215 28 C 7.501675 4.067615 1.342959 4.018617 4.605154 29 C 7.736389 3.611922 2.346460 4.927956 4.935721 30 C 6.827436 2.344307 3.601858 4.779091 4.378058 31 C 5.525203 1.356578 4.054270 3.667801 3.344499 32 H 8.274196 6.195279 6.191436 4.912753 3.114164 33 H 6.218872 2.663357 5.854393 4.667078 2.126339 34 H 4.151519 4.755544 5.716151 0.971719 3.434689 35 H 2.842292 2.356682 6.088511 3.347928 4.015137 36 H 2.443598 7.126582 10.551164 6.055255 6.847594 37 H 4.412081 8.637377 11.384267 6.628026 7.490646 38 H 6.755332 10.698774 12.728260 8.018077 9.043307 39 H 7.106305 9.653141 9.809861 5.776378 7.690886 40 H 4.913049 7.292579 7.985891 3.601523 5.789090 41 H 6.503336 4.498079 2.584498 2.244266 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895565 43 H 7.261590 2.556965 4.498578 5.743262 5.031802 44 H 3.697531 2.321898 6.404439 3.345359 2.051926 45 H 3.620835 3.891052 6.706742 2.572892 2.055825 46 H 4.226004 4.804992 5.412767 2.561885 5.209363 47 H 3.540304 4.577473 6.403792 3.900651 5.932791 48 H 4.648096 3.726060 4.680301 3.266282 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840777 6.682898 0.000000 9 N 9.796235 12.006373 7.607507 0.000000 10 C 1.318768 1.356102 6.142722 10.849793 0.000000 11 C 2.201876 1.317602 5.759315 11.722269 2.081982 12 C 2.438211 3.586494 3.289135 9.914985 3.465775 13 C 3.204458 4.416965 2.956862 9.967428 4.226269 14 C 4.645906 5.819166 2.464155 10.010031 5.716708 15 C 5.695404 6.888141 3.133951 10.287126 6.729200 16 C 4.965322 6.461599 1.301106 8.866073 6.183439 17 C 6.448955 8.093916 2.300771 7.744608 7.703681 18 C 5.726584 7.611448 1.376269 6.844334 7.031921 19 C 8.870080 11.088764 6.465766 1.159165 9.978299 20 C 6.204466 8.280971 2.455569 5.378261 7.499947 21 C 7.201208 9.237266 3.728510 4.819446 8.454465 22 C 7.945729 10.063167 4.866932 3.500989 9.153935 23 C 7.816387 10.028627 5.071026 2.586543 8.995741 24 C 6.908045 9.155783 4.228954 3.502546 8.103887 25 C 6.044964 8.246289 2.849688 4.821681 7.312609 26 C 3.639719 4.166819 4.413381 11.320058 4.272176 27 C 4.019886 4.535697 5.173063 11.537786 4.481404 28 C 4.987063 4.958800 6.515461 12.863256 5.143148 29 C 5.577278 5.074908 7.181754 13.920883 5.598528 30 C 5.306198 4.737831 6.659898 13.749192 5.426152 31 C 4.388530 4.271627 5.337401 12.510631 4.783990 32 H 2.094071 2.144406 6.871431 10.871447 1.077299 33 H 3.224688 2.146234 6.090803 12.475486 3.139757 34 H 3.477462 5.394082 1.976847 8.150308 4.720840 35 H 5.068254 5.872965 3.315119 10.915808 6.011613 36 H 7.335427 8.952026 3.340207 7.704441 8.569006 37 H 7.587805 9.486915 4.073727 5.620264 8.821259 38 H 8.809299 10.877802 5.824971 3.481227 9.984924 39 H 7.095614 9.354094 4.862769 3.484678 8.225492 40 H 5.515228 7.699728 2.492518 5.633741 6.776242 41 H 3.965549 4.901133 4.926615 10.764125 4.542932 42 H 6.489393 5.761331 8.250323 14.929349 6.365833 43 H 6.061381 5.212345 7.413741 14.637414 6.087038 44 H 3.281492 3.902378 3.765394 10.639914 4.106206 45 H 2.609665 4.194216 2.692433 8.935558 3.808065 46 H 5.622638 7.067062 2.926175 9.532422 6.707713 47 H 6.655157 7.842925 3.442572 10.482147 7.720813 48 H 5.889238 6.796283 4.133911 11.228990 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434337 1.547732 0.000000 14 C 4.696654 2.529394 1.560583 0.000000 15 C 5.864387 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056523 4.643613 4.773672 3.904011 4.684162 18 C 6.702760 4.262979 4.240913 3.657031 4.327079 19 C 10.731165 8.840019 8.887346 8.883176 9.192012 20 C 7.543044 5.242789 5.253155 4.913396 5.438859 21 C 8.522857 6.303621 6.508279 6.130719 6.727527 22 C 9.478047 7.376852 7.568560 7.321251 7.830981 23 C 9.563501 7.551191 7.590084 7.509489 7.869151 24 C 8.703746 6.694658 6.549635 6.559687 6.806587 25 C 7.658288 5.494565 5.295473 5.201502 5.506345 26 C 3.282520 2.527398 1.516877 2.515965 3.004962 27 C 4.006194 3.633792 2.525196 3.555857 3.570382 28 C 4.588032 4.769667 3.793192 4.696825 4.574578 29 C 4.607003 5.105484 4.333715 5.071827 5.082257 30 C 3.983285 4.384745 3.832076 4.405579 4.702850 31 C 3.269321 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122989 6.638064 7.567839 33 H 1.077285 2.825528 3.692189 4.707540 5.891282 34 H 4.685748 2.629666 1.919820 2.489255 3.020658 35 H 4.640013 2.755355 2.157844 1.089808 2.154425 36 H 7.922979 5.584533 5.823663 4.937165 5.689668 37 H 8.692481 6.476447 6.810685 6.305114 7.012925 38 H 10.300715 8.246723 8.533939 8.253628 8.808261 39 H 9.012141 7.143599 6.881362 7.027714 7.141165 40 H 7.121600 4.993585 4.564429 4.567918 4.731946 41 H 4.508378 3.890295 2.720843 3.782161 3.658525 42 H 5.430367 6.152463 5.413039 6.115313 6.038828 43 H 4.444121 5.043214 4.676256 5.093723 5.453812 44 H 2.644462 1.086536 2.182126 2.665135 4.135380 45 H 3.275127 1.087446 2.157118 2.844002 4.210131 46 H 6.175322 4.172207 2.769833 2.157075 1.088250 47 H 6.753516 4.687293 3.498994 2.164363 1.088463 48 H 5.815338 4.236118 2.804465 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520774 4.937248 3.753167 2.447256 2.417287 25 C 4.140117 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192246 5.725322 10.266960 6.739080 27 C 4.829672 7.190756 6.535544 10.546593 7.370394 28 C 6.072752 8.468969 7.879741 11.890326 8.746489 29 C 6.522133 8.910455 8.509882 12.909596 9.522339 30 C 5.827314 8.131685 7.910423 12.690182 9.049159 31 C 4.498134 6.778734 6.559768 11.432952 7.716133 32 H 7.052065 8.484825 7.715525 10.082903 8.017591 33 H 5.477826 7.192278 7.023120 11.447326 8.015545 34 H 2.482999 4.227714 3.217159 7.095505 3.813925 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598119 2.933465 37 H 4.824352 2.720937 2.721537 4.571225 2.155255 38 H 6.851553 5.052531 4.635228 2.666325 3.396783 39 H 6.157505 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029920 2.675849 4.581717 2.143747 41 H 4.850899 7.107891 6.276038 9.815128 6.929840 42 H 7.579457 9.970224 9.581982 13.932392 10.590950 43 H 6.471762 8.679163 8.599748 13.561356 9.809286 44 H 3.046472 4.663591 4.600946 9.540896 5.745919 45 H 2.627864 3.925961 3.451819 7.858038 4.312703 46 H 2.745336 4.785566 4.143155 8.473849 5.016537 47 H 2.699555 4.527726 4.395863 9.378650 5.559753 48 H 3.427597 5.714342 5.376037 10.151450 6.476102 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015685 9.055821 9.006736 7.895908 6.684596 27 C 8.710179 9.624355 9.379926 8.153303 7.059976 28 C 10.087087 11.006010 10.744007 9.499087 8.426176 29 C 10.820713 11.836559 11.702810 10.517657 9.367345 30 C 10.277201 11.386845 11.413546 10.326470 9.094304 31 C 8.920623 10.049483 10.131251 9.093654 7.833712 32 H 8.931027 9.494583 9.221106 8.336498 7.697385 33 H 8.978454 10.029706 10.220473 9.389334 8.261593 34 H 5.155913 6.033418 5.851866 4.713762 3.531403 35 H 6.800914 8.063122 8.378447 7.512700 6.140756 36 H 2.911761 4.236141 5.266603 5.286229 4.291456 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292186 9.094491 8.717557 7.434483 6.438747 42 H 11.895467 12.902707 12.743293 11.538724 10.407948 43 H 10.986015 12.145942 12.257734 11.220811 9.958765 44 H 6.703885 7.875559 8.210767 7.454137 6.206306 45 H 5.301627 6.350079 6.570021 5.804386 4.638476 46 H 6.367095 7.341747 7.213448 6.059504 4.839790 47 H 6.751958 7.895628 8.041597 7.077771 5.777317 48 H 7.782854 8.870001 8.853429 7.735785 6.466158 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382499 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156842 5.156661 5.741436 6.295154 6.289700 33 H 3.372196 4.275079 4.701574 4.417271 3.537074 34 H 3.182257 3.590988 4.972769 5.854648 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235235 8.259379 9.530765 9.937014 9.109776 37 H 8.321553 9.153193 10.512217 11.130725 10.464731 38 H 10.034557 10.649953 12.032431 12.830728 12.332773 39 H 8.115916 8.191258 9.489108 10.602100 10.550862 40 H 5.859770 6.114912 7.462968 8.459445 8.282705 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433403 5.669406 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324580 47 H 3.996871 4.613473 5.525064 5.914070 5.448598 48 H 2.664278 3.040386 3.797230 4.216028 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744105 0.000000 33 H 2.917123 4.151684 0.000000 34 H 4.416983 5.363591 5.229087 0.000000 35 H 2.800941 7.010840 4.403122 3.497063 0.000000 36 H 7.760234 9.330603 8.029705 5.263605 5.198593 37 H 9.090266 9.370311 9.046090 5.701019 6.825395 38 H 10.980997 10.308138 10.831904 7.062009 8.935434 39 H 9.390412 8.351428 9.764844 4.975067 8.040532 40 H 7.078866 7.175708 7.736535 2.709659 5.586506 41 H 3.358035 5.072390 4.972043 3.152425 4.414309 42 H 3.376654 6.981717 5.190712 6.903741 5.944639 43 H 2.129093 6.970784 3.771654 6.532973 4.526658 44 H 2.967608 5.151717 2.549481 3.531439 2.453360 45 H 4.131515 4.674183 3.711517 2.388704 3.253969 46 H 4.352682 7.436741 6.379509 2.562881 3.053879 47 H 4.501123 8.583166 6.690113 3.850261 2.510664 48 H 3.199862 7.605595 5.764117 3.660777 2.478358 36 37 38 39 40 36 H 0.000000 37 H 2.269024 0.000000 38 H 4.689139 2.450799 0.000000 39 H 6.300700 4.942762 4.289723 0.000000 40 H 4.764338 4.284693 4.941952 2.467357 0.000000 41 H 8.181143 8.846404 10.143871 7.368284 5.441923 42 H 10.992164 12.208878 13.901613 11.584579 9.481001 43 H 9.604304 11.088622 13.058012 11.499157 9.193468 44 H 5.524538 6.708750 8.680309 7.995806 5.790237 45 H 4.823595 5.486704 7.197598 6.331274 4.286059 46 H 5.803035 6.808364 8.363389 6.283067 3.964217 47 H 5.430669 6.943125 8.821897 7.489661 5.120707 48 H 6.718784 8.075276 9.859785 7.988880 5.621900 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710692 0.000000 45 H 4.476700 7.181985 6.118773 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650314 4.327089 47 H 4.724579 6.817902 6.074936 4.769781 4.903836 48 H 3.318903 5.105523 4.706291 4.427596 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458278454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059872819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000022 -0.000032 0.000035 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 0.000003603 0.000001133 2 9 0.000002048 0.000002972 0.000001425 3 9 -0.000001307 -0.000000774 -0.000000383 4 8 -0.000000291 -0.000000826 -0.000000243 5 7 0.000002500 -0.000000885 0.000001108 6 7 0.000003052 -0.000002501 -0.000000425 7 7 0.000004612 -0.000001873 0.000000763 8 7 -0.000000879 0.000000643 -0.000000175 9 7 -0.000002971 -0.000005514 -0.000002347 10 6 0.000003939 -0.000002489 0.000000162 11 6 0.000004415 -0.000000884 0.000000082 12 6 0.000002174 0.000000741 0.000000626 13 6 -0.000000000 0.000000612 0.000000492 14 6 -0.000000356 0.000002351 0.000000421 15 6 -0.000002510 0.000002296 0.000000128 16 6 -0.000000939 0.000001847 0.000000588 17 6 -0.000000481 0.000002201 0.000000531 18 6 -0.000000942 0.000000860 0.000000060 19 6 -0.000002607 -0.000004434 -0.000001799 20 6 -0.000001480 -0.000000534 -0.000000469 21 6 -0.000001032 -0.000000566 -0.000000266 22 6 -0.000001777 -0.000001706 -0.000000843 23 6 -0.000002025 -0.000003219 -0.000001340 24 6 -0.000002677 -0.000002971 -0.000001864 25 6 -0.000001886 -0.000001978 -0.000001126 26 6 0.000000514 0.000000803 0.000000340 27 6 -0.000000399 -0.000000233 0.000000026 28 6 -0.000000154 0.000000165 -0.000000517 29 6 0.000000579 0.000001259 0.000000606 30 6 0.000001245 0.000002333 0.000001145 31 6 0.000001130 0.000002180 0.000000582 32 1 0.000004226 -0.000004207 -0.000000217 33 1 0.000004553 0.000000947 0.000001296 34 1 -0.000000850 -0.000000693 -0.000000520 35 1 0.000000029 0.000003089 0.000000919 36 1 -0.000000284 0.000002507 0.000000731 37 1 -0.000000349 0.000000351 0.000000014 38 1 -0.000001174 -0.000001891 -0.000000747 39 1 -0.000003073 -0.000004092 -0.000001945 40 1 -0.000002410 -0.000001808 -0.000001048 41 1 -0.000001146 -0.000001007 -0.000000474 42 1 0.000000599 0.000001446 0.000000534 43 1 0.000002022 0.000003228 0.000001439 44 1 0.000002602 0.000001490 0.000001084 45 1 0.000001878 -0.000000150 0.000000360 46 1 -0.000002929 0.000001325 -0.000000295 47 1 -0.000002869 0.000003485 0.000000340 48 1 -0.000002274 0.000002503 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005514 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000092 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= 1.14D-11 DEPred=-4.87D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.12214694D-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: 0.48398 0.51602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 -0.00000 0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 0.00000 -0.00000 1.88410 A18 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 -0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91747 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24734 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 -0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 0.00000 -0.00000 0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 -0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13357 -0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00001 0.00000 0.00001 -3.11885 D5 1.22529 0.00000 0.00001 0.00000 0.00002 1.22531 D6 -0.87095 -0.00000 0.00001 0.00000 0.00002 -0.87094 D7 -2.95286 0.00000 0.00001 0.00000 0.00002 -2.95284 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 -0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 0.00000 0.00000 0.00000 -3.13821 D12 -3.07246 -0.00000 -0.00000 -0.00000 -0.00000 -3.07246 D13 0.08079 0.00000 0.00000 0.00000 0.00001 0.08080 D14 -1.36249 -0.00000 -0.00002 -0.00000 -0.00002 -1.36251 D15 2.78246 0.00000 -0.00002 -0.00000 -0.00002 2.78244 D16 0.73456 -0.00000 -0.00002 -0.00000 -0.00002 0.73454 D17 1.69336 -0.00000 -0.00002 -0.00000 -0.00002 1.69334 D18 -0.44487 -0.00000 -0.00002 -0.00000 -0.00002 -0.44490 D19 -2.49277 -0.00000 -0.00002 -0.00000 -0.00003 -2.49280 D20 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D21 3.13074 -0.00000 -0.00000 -0.00000 -0.00000 3.13074 D22 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D23 -3.13531 -0.00000 -0.00000 -0.00000 -0.00000 -3.13531 D24 0.00609 0.00000 0.00000 0.00000 0.00000 0.00609 D25 3.13536 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0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000038 0.000004 NO Predicted change in Energy=-4.173614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901364 8.099829 6.702084 2 9 0 -1.709364 11.024751 3.033187 3 9 0 2.316040 9.186774 -0.080006 4 8 0 1.179733 8.318063 4.482415 5 7 0 1.080729 11.283610 4.984205 6 7 0 2.361064 11.070222 5.349719 7 7 0 2.169866 13.016207 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571156 4.011333 12.033617 10 6 0 2.970085 12.136225 4.868179 11 6 0 0.988195 12.440466 4.307643 12 6 0 0.046274 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255335 7.085047 3.484846 16 6 0 -1.424482 7.891935 5.821393 17 6 0 -2.169795 7.374137 8.069783 18 6 0 -0.875850 7.028293 7.794871 19 6 0 2.817530 4.523252 11.316924 20 6 0 0.070060 6.386976 8.713326 21 6 0 -0.202992 6.285344 10.081249 22 6 0 0.691512 5.673567 10.937463 23 6 0 1.888501 5.153240 10.435204 24 6 0 2.174768 5.253234 9.071252 25 6 0 1.270558 5.864718 8.222998 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312077 9.638368 0.689189 29 6 0 0.412577 10.539327 0.150878 30 6 0 -0.617434 11.000303 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028820 12.286894 4.998385 33 1 0 0.053859 12.812396 3.921345 34 1 0 1.008404 7.866704 5.325718 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727068 7.230019 8.978974 37 1 0 -1.115766 6.699131 10.485754 38 1 0 0.474523 5.601357 11.993166 39 1 0 3.099682 4.850716 8.684570 40 1 0 1.485482 5.937173 7.167393 41 1 0 1.940653 8.479201 2.377240 42 1 0 0.521423 10.872245 -0.870345 43 1 0 -1.345849 11.710579 0.596886 44 1 0 -0.908382 10.830181 5.203851 45 1 0 0.195547 9.918130 6.240521 46 1 0 -0.401532 6.452382 3.719462 47 1 0 -2.168103 6.508998 3.625461 48 1 0 -1.191324 7.382895 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215839 4.781374 0.000000 5 N 5.380021 3.414395 5.618625 3.009329 0.000000 6 N 6.192356 4.683671 5.747288 3.118034 1.348478 7 N 7.487641 4.518326 5.757472 4.808687 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232550 9.015958 10.429883 10 C 7.357283 5.147797 5.797549 4.234683 2.076074 11 C 6.301043 3.302319 5.621489 4.130549 1.343359 12 C 3.965790 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436822 3.823411 15 C 3.753640 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997954 5.947325 18 C 2.538716 6.272164 8.767034 4.106250 5.462212 19 C 8.172784 11.462223 12.324365 7.987083 9.424556 20 C 3.975968 7.545813 9.497684 4.781327 6.237373 21 C 4.689597 8.625909 10.863467 6.114803 7.253307 22 C 6.060854 9.842609 11.677600 6.992808 8.189344 23 C 6.749917 10.109853 11.270396 6.778950 8.243017 24 C 6.283564 9.211683 9.961838 5.607201 7.366567 25 C 4.971301 7.901899 9.003831 4.474273 6.315870 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935730 30 C 6.827429 2.344307 3.601858 4.779091 4.378068 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274149 6.195301 6.191479 4.912752 3.114164 33 H 6.218853 2.663354 5.854349 4.667056 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842293 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126576 10.551158 6.055243 6.847561 37 H 4.412083 8.637366 11.384241 6.627996 7.490599 38 H 6.755334 10.698775 12.728232 8.018055 9.043286 39 H 7.106302 9.653173 9.809857 5.776401 7.690968 40 H 4.913045 7.292609 7.985895 3.601559 5.789173 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895574 43 H 7.261582 2.556965 4.498578 5.743262 5.031814 44 H 3.697500 2.321898 6.404438 3.345359 2.051926 45 H 3.620789 3.891052 6.706745 2.572892 2.055824 46 H 4.226023 4.804992 5.412768 2.561887 5.209360 47 H 3.540341 4.577472 6.403789 3.900652 5.932791 48 H 4.648118 3.726063 4.680296 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796261 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849823 0.000000 11 C 2.201876 1.317602 5.759328 11.722314 2.081982 12 C 2.438211 3.586494 3.289152 9.915019 3.465775 13 C 3.204466 4.416960 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133933 10.287090 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448913 8.093891 2.300771 7.744608 7.703643 18 C 5.726567 7.611444 1.376269 6.844333 7.031907 19 C 8.870103 11.088800 6.465764 1.159165 9.978324 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201168 9.237246 3.728508 4.819447 8.454426 22 C 7.945702 10.063159 4.866930 3.500989 9.153909 23 C 7.816403 10.028656 5.071024 2.586543 8.995759 24 C 6.908101 9.155843 4.228953 3.502546 8.103944 25 C 6.045016 8.246342 2.849687 4.821681 7.312661 26 C 3.639742 4.166816 4.413382 11.320059 4.272193 27 C 4.019913 4.535688 5.173060 11.537776 4.481422 28 C 4.987095 4.958796 6.515458 12.863243 5.143175 29 C 5.577311 5.074913 7.181752 13.920877 5.598559 30 C 5.306227 4.737842 6.659900 13.749197 5.426182 31 C 4.388555 4.271635 5.337405 12.510640 4.784014 32 H 2.094071 2.144406 6.871434 10.871470 1.077299 33 H 3.224688 2.146233 6.090821 12.475538 3.139757 34 H 3.477469 5.394077 1.976846 8.150307 4.720841 35 H 5.068260 5.872969 3.315120 10.915808 6.011621 36 H 7.335376 8.951995 3.340207 7.704441 8.568958 37 H 7.587730 9.486864 4.073724 5.620265 8.821186 38 H 8.809252 10.877776 5.824968 3.481228 9.984877 39 H 7.095706 9.354183 4.862769 3.484676 8.225586 40 H 5.515322 7.699811 2.492519 5.633741 6.776332 41 H 3.965572 4.901118 4.926609 10.764107 4.542943 42 H 6.489427 5.761337 8.250321 14.929341 6.365866 43 H 6.061409 5.212361 7.413744 14.637423 6.087069 44 H 3.281490 3.902381 3.765416 10.639956 4.106206 45 H 2.609657 4.194217 2.692452 8.935601 3.808061 46 H 5.622644 7.067053 2.926150 9.532374 6.707714 47 H 6.655162 7.842922 3.442552 10.482104 7.720816 48 H 5.889251 6.796280 4.133895 11.228951 6.768185 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434326 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773663 3.904012 4.684171 18 C 6.702763 4.262982 4.240911 3.657029 4.327071 19 C 10.731205 8.840051 8.887352 8.883170 9.191979 20 C 7.543061 5.242804 5.253156 4.913392 5.438840 21 C 8.522851 6.303614 6.508269 6.130715 6.727517 22 C 9.478051 7.376856 7.568554 7.321246 7.830964 23 C 9.563536 7.551220 7.590090 7.509483 7.869121 24 C 8.703805 6.694708 6.549652 6.559682 6.806546 25 C 7.658342 5.494613 5.295491 5.201497 5.506307 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633793 2.525196 3.555856 3.570381 28 C 4.588013 4.769669 3.793192 4.696824 4.574577 29 C 4.606990 5.105486 4.333715 5.071826 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077285 2.825529 3.692173 4.707534 5.891269 34 H 4.685742 2.629673 1.919822 2.489252 3.020647 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922958 5.584510 5.823653 4.937167 5.689680 37 H 8.692447 6.476416 6.810663 6.305110 7.012926 38 H 10.300706 8.246715 8.533926 8.253622 8.808249 39 H 9.012223 7.143666 6.881389 7.027709 7.141116 40 H 7.121677 4.993656 4.564462 4.567914 4.731896 41 H 4.508353 3.890295 2.720843 3.782160 3.658524 42 H 5.430355 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843998 4.210126 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815328 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535538 10.546583 7.370386 28 C 6.072751 8.468964 7.879736 11.890314 8.746482 29 C 6.522132 8.910451 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484780 7.715504 10.082921 8.017581 33 H 5.477829 7.192276 7.023134 11.447374 8.015571 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850897 7.107882 6.276029 9.815111 6.929828 42 H 7.579455 9.970221 9.581978 13.932385 10.590946 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663579 4.600956 9.540935 5.745942 45 H 2.627856 3.925932 3.451819 7.858077 4.312722 46 H 2.745333 4.785570 4.143140 8.473803 5.016509 47 H 2.699556 4.527744 4.395857 9.378610 5.559733 48 H 3.427598 5.714351 5.376029 10.151414 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895919 6.684608 27 C 8.710162 9.624338 9.379917 8.153303 7.059979 28 C 10.087071 11.005993 10.743996 9.499085 8.426176 29 C 10.820701 11.836547 11.702805 10.517660 9.367349 30 C 10.277194 11.386840 11.413549 10.326481 9.094315 31 C 8.920618 10.049480 10.131258 9.093670 7.833727 32 H 8.930976 9.494544 9.221116 8.336553 7.697434 33 H 8.978463 10.029726 10.220516 9.389394 8.261647 34 H 5.155896 6.033404 5.851864 4.713773 3.531417 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094468 8.717541 7.434478 6.438745 42 H 11.895455 12.902694 12.743287 11.538725 10.407950 43 H 10.986011 12.145942 12.257741 11.220825 9.958778 44 H 6.703890 7.875573 8.210803 7.454190 6.206356 45 H 5.301619 6.350084 6.570056 5.804447 4.638536 46 H 6.367076 7.341720 7.213406 6.059450 4.839739 47 H 6.751953 7.895614 8.041562 7.077719 5.777268 48 H 7.782843 8.869982 8.853397 7.735744 6.466121 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156690 5.741476 6.295198 6.289738 33 H 3.372166 4.275040 4.701531 4.417232 3.537043 34 H 3.182257 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235227 8.259372 9.530759 9.937010 9.109772 37 H 8.321533 9.153169 10.512194 11.130705 10.464716 38 H 10.034543 10.649931 12.032409 12.830712 12.332764 39 H 8.115936 8.191266 9.489113 10.602109 10.550880 40 H 5.859794 6.114927 7.462978 8.459458 8.282724 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525061 5.914067 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744134 0.000000 33 H 2.917098 4.151684 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760228 9.330546 8.029701 5.263592 5.198597 37 H 9.090251 9.370223 9.046076 5.700991 6.825395 38 H 10.980989 10.308074 10.831913 7.061990 8.935436 39 H 9.390435 8.351526 9.764921 4.975089 8.040533 40 H 7.078890 7.175800 7.736605 2.709698 5.586506 41 H 3.358034 5.072412 4.972004 3.152421 4.414308 42 H 3.376654 6.981766 5.190673 6.903739 5.944638 43 H 2.129093 6.970824 3.771632 6.532973 4.526657 44 H 2.967607 5.151716 2.549491 3.531447 2.453363 45 H 4.131516 4.674176 3.711526 2.388713 3.253965 46 H 4.352683 7.436746 6.379492 2.562867 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605609 5.764098 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846375 10.143843 7.368287 5.441934 42 H 10.992160 12.208860 13.901596 11.584586 9.481011 43 H 9.604300 11.088610 13.058007 11.499178 9.193488 44 H 5.524522 6.708732 8.680313 7.995873 5.790303 45 H 4.823561 5.486666 7.197589 6.331355 4.286146 46 H 5.803042 6.808357 8.363367 6.283004 3.964151 47 H 5.430691 6.943139 8.821892 7.489595 5.120639 48 H 6.718797 8.075276 9.859771 7.988829 5.621852 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724577 6.817899 6.074933 4.769783 4.903831 48 H 3.318898 5.105521 4.706291 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458501255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060095562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3014 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1367 31. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000033 0.000003435 0.000001003 2 9 0.000002081 0.000002994 0.000001361 3 9 -0.000001145 -0.000000825 -0.000000490 4 8 -0.000000534 -0.000000741 -0.000000316 5 7 0.000002946 -0.000000730 0.000000588 6 7 0.000002904 -0.000002372 -0.000000111 7 7 0.000004729 -0.000001779 0.000000596 8 7 -0.000000992 0.000000694 -0.000000087 9 7 -0.000002979 -0.000005483 -0.000002302 10 6 0.000003994 -0.000002835 0.000000063 11 6 0.000004203 -0.000000549 0.000000730 12 6 0.000002078 0.000000457 0.000000573 13 6 0.000000228 0.000000615 0.000000265 14 6 -0.000000584 0.000002180 0.000000484 15 6 -0.000002387 0.000002360 0.000000160 16 6 -0.000000691 0.000001944 0.000000416 17 6 -0.000000477 0.000002218 0.000000556 18 6 -0.000000925 0.000000768 0.000000059 19 6 -0.000002582 -0.000004469 -0.000001857 20 6 -0.000001387 -0.000000560 -0.000000459 21 6 -0.000001027 -0.000000595 -0.000000407 22 6 -0.000001521 -0.000001837 -0.000000855 23 6 -0.000002195 -0.000003124 -0.000001425 24 6 -0.000002554 -0.000003061 -0.000001586 25 6 -0.000002110 -0.000001824 -0.000001043 26 6 0.000000388 0.000000871 0.000000329 27 6 -0.000000449 -0.000000123 -0.000000074 28 6 -0.000000281 0.000000119 -0.000000117 29 6 0.000000507 0.000001327 0.000000520 30 6 0.000001295 0.000002307 0.000001042 31 6 0.000001237 0.000002065 0.000000841 32 1 0.000004215 -0.000004167 -0.000000257 33 1 0.000004469 0.000000772 0.000001249 34 1 -0.000000811 -0.000000732 -0.000000432 35 1 0.000000070 0.000003129 0.000000944 36 1 -0.000000289 0.000002586 0.000000709 37 1 -0.000000388 0.000000343 0.000000009 38 1 -0.000001155 -0.000001905 -0.000000802 39 1 -0.000003129 -0.000004058 -0.000001914 40 1 -0.000002411 -0.000001781 -0.000001076 41 1 -0.000001109 -0.000001045 -0.000000548 42 1 0.000000570 0.000001460 0.000000543 43 1 0.000002038 0.000003234 0.000001421 44 1 0.000002570 0.000001510 0.000001047 45 1 0.000001874 -0.000000063 0.000000414 46 1 -0.000002975 0.000001304 -0.000000297 47 1 -0.000002938 0.000003411 0.000000322 48 1 -0.000002336 0.000002557 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001875 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 0.000000023 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= -4.32D-11 DEPred=-4.17D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.05751473D-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= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -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 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.884044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901371 8.099811 6.702077 2 9 0 -1.709357 11.024759 3.033197 3 9 0 2.316029 9.186772 -0.080014 4 8 0 1.179729 8.318052 4.482408 5 7 0 1.080740 11.283600 4.984204 6 7 0 2.361078 11.070204 5.349703 7 7 0 2.169876 13.016200 4.216805 8 7 0 -0.477957 7.325380 6.511306 9 7 0 3.571163 4.011361 12.033629 10 6 0 2.970098 12.136209 4.868166 11 6 0 0.988204 12.440463 4.307653 12 6 0 0.046284 10.312473 5.238153 13 6 0 0.063994 9.133615 4.235428 14 6 0 -1.255445 8.315259 4.392887 15 6 0 -1.255346 7.085051 3.484842 16 6 0 -1.424484 7.891933 5.821391 17 6 0 -2.169803 7.374120 8.069777 18 6 0 -0.875854 7.028288 7.794868 19 6 0 2.817534 4.523273 11.316934 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203007 6.285324 10.081246 22 6 0 0.691500 5.673554 10.937463 23 6 0 1.888503 5.153254 10.435210 24 6 0 2.174782 5.253268 9.071262 25 6 0 1.270570 5.864744 8.223006 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219076 9.180634 1.990391 28 6 0 1.312070 9.638368 0.689185 29 6 0 0.412574 10.539334 0.150880 30 6 0 -0.617433 11.000312 0.958859 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028835 12.286871 4.998361 33 1 0 0.053866 12.812400 3.921367 34 1 0 1.008402 7.866696 5.325712 35 1 0 -2.084546 8.968649 4.122048 36 1 0 -2.727078 7.229996 8.978965 37 1 0 -1.115792 6.699090 10.485746 38 1 0 0.474501 5.601329 11.993162 39 1 0 3.099708 4.850771 8.684585 40 1 0 1.485504 5.937215 7.167403 41 1 0 1.940645 8.479192 2.377231 42 1 0 0.521418 10.872254 -0.870342 43 1 0 -1.345845 11.710593 0.596896 44 1 0 -0.908371 10.830178 5.203858 45 1 0 0.195559 9.918120 6.240521 46 1 0 -0.401546 6.452381 3.719453 47 1 0 -2.168117 6.509006 3.625458 48 1 0 -1.191338 7.382903 2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841167 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650800 4.215838 4.781374 0.000000 5 N 5.380038 3.414391 5.618623 3.009331 0.000000 6 N 6.192376 4.683664 5.747274 3.118032 1.348478 7 N 7.487657 4.518320 5.757476 4.808693 2.185639 8 N 2.551289 5.224844 7.397069 2.801741 4.519855 9 N 9.329233 12.572964 13.232558 9.015958 10.429865 10 C 7.357302 5.147790 5.797539 4.234684 2.076074 11 C 6.301057 3.302317 5.621498 4.130556 1.343359 12 C 3.965806 2.907139 5.890827 2.415277 1.441416 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789801 2.436821 3.823411 15 C 3.753630 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959119 4.298888 17 C 1.712432 6.237492 9.477735 4.997958 5.947337 18 C 2.538716 6.272163 8.767037 4.106253 5.462214 19 C 8.172785 11.462215 12.324372 7.987083 9.424540 20 C 3.975968 7.545808 9.497688 4.781329 6.237369 21 C 4.689597 8.625910 10.863477 6.114812 7.253317 22 C 6.060853 9.842608 11.677610 6.992816 8.189348 23 C 6.749918 10.109846 11.270403 6.778951 8.243003 24 C 6.283565 9.211671 9.961840 5.607193 7.366538 25 C 4.971302 7.901888 9.003831 4.474265 6.315843 26 C 5.201641 2.364701 3.614795 2.347822 2.873778 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605158 29 C 7.736387 3.611922 2.346460 4.927956 4.935726 30 C 6.827432 2.344307 3.601858 4.779091 4.378064 31 C 5.525198 1.356578 4.054270 3.667802 3.344505 32 H 8.274169 6.195293 6.191463 4.912752 3.114164 33 H 6.218863 2.663356 5.854367 4.667065 2.126339 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842293 2.356682 6.088510 3.347929 4.015139 36 H 2.443599 7.126580 10.551160 6.055249 6.847576 37 H 4.412082 8.637374 11.384254 6.628011 7.490625 38 H 6.755333 10.698776 12.728244 8.018065 9.043298 39 H 7.106304 9.653156 9.809855 5.776388 7.690927 40 H 4.913047 7.292593 7.985890 3.601540 5.789131 41 H 6.503333 4.498079 2.584499 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895571 43 H 7.261586 2.556965 4.498578 5.743262 5.031809 44 H 3.697514 2.321898 6.404439 3.345359 2.051926 45 H 3.620810 3.891052 6.706744 2.572892 2.055824 46 H 4.226015 4.804992 5.412767 2.561886 5.209361 47 H 3.540326 4.577472 6.403789 3.900652 5.932791 48 H 4.648109 3.726063 4.680297 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840780 6.682903 0.000000 9 N 9.796247 12.006393 7.607506 0.000000 10 C 1.318768 1.356101 6.142725 10.849806 0.000000 11 C 2.201876 1.317602 5.759322 11.722293 2.081982 12 C 2.438211 3.586494 3.289145 9.915003 3.465775 13 C 3.204463 4.416962 2.956865 9.967430 4.226271 14 C 4.645908 5.819165 2.464153 10.010027 5.716709 15 C 5.695408 6.888138 3.133940 10.287105 6.729202 16 C 4.965318 6.461597 1.301107 8.866072 6.183435 17 C 6.448931 8.093903 2.300771 7.744609 7.703660 18 C 5.726574 7.611446 1.376269 6.844333 7.031913 19 C 8.870090 11.088782 6.465765 1.159165 9.978310 20 C 6.204464 8.280976 2.455568 5.378261 7.499945 21 C 7.201188 9.237257 3.728509 4.819447 8.454445 22 C 7.945715 10.063165 4.866931 3.500989 9.153922 23 C 7.816394 10.028642 5.071025 2.586543 8.995749 24 C 6.908072 9.155812 4.228953 3.502546 8.103914 25 C 6.044989 8.246315 2.849687 4.821681 7.312634 26 C 3.639733 4.166817 4.413381 11.320058 4.272186 27 C 4.019902 4.535692 5.173061 11.537778 4.481415 28 C 4.987083 4.958798 6.515459 12.863247 5.143165 29 C 5.577298 5.074911 7.181753 13.920878 5.598547 30 C 5.306216 4.737838 6.659899 13.749193 5.426170 31 C 4.388545 4.271632 5.337403 12.510635 4.784005 32 H 2.094071 2.144406 6.871432 10.871455 1.077299 33 H 3.224688 2.146233 6.090814 12.475514 3.139757 34 H 3.477466 5.394079 1.976846 8.150307 4.720841 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335399 8.952010 3.340207 7.704442 8.568980 37 H 7.587767 9.486892 4.073726 5.620265 8.821223 38 H 8.809275 10.877791 5.824970 3.481228 9.984901 39 H 7.095658 9.354137 4.862768 3.484677 8.225537 40 H 5.515274 7.699768 2.492518 5.633741 6.776285 41 H 3.965563 4.901124 4.926611 10.764113 4.542939 42 H 6.489414 5.761335 8.250322 14.929343 6.365853 43 H 6.061398 5.212355 7.413742 14.637418 6.087057 44 H 3.281490 3.902380 3.765407 10.639937 4.106206 45 H 2.609660 4.194216 2.692444 8.935581 3.808063 46 H 5.622641 7.067056 2.926160 9.532394 6.707714 47 H 6.655160 7.842923 3.442561 10.482123 7.720815 48 H 5.889245 6.796281 4.133901 11.228966 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434330 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864382 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056515 4.643603 4.773667 3.904012 4.684167 18 C 6.702763 4.262981 4.240912 3.657030 4.327074 19 C 10.731186 8.840036 8.887349 8.883172 9.191993 20 C 7.543054 5.242798 5.253156 4.913394 5.438847 21 C 8.522857 6.303620 6.508274 6.130717 6.727520 22 C 9.478052 7.376856 7.568557 7.321248 7.830970 23 C 9.563520 7.551207 7.590087 7.509485 7.869133 24 C 8.703776 6.694684 6.549642 6.559684 6.806563 25 C 7.658315 5.494589 5.295481 5.201499 5.506323 26 C 3.282510 2.527398 1.516877 2.515965 3.004962 27 C 4.006180 3.633793 2.525196 3.555856 3.570380 28 C 4.588020 4.769668 3.793192 4.696824 4.574577 29 C 4.606995 5.105485 4.333715 5.071826 5.082256 30 C 3.983281 4.384746 3.832076 4.405578 4.702850 31 C 3.269318 3.083170 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692180 4.707537 5.891274 34 H 4.685744 2.629670 1.919821 2.489253 3.020651 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922969 5.584521 5.823658 4.937166 5.689674 37 H 8.692468 6.476434 6.810674 6.305112 7.012924 38 H 10.300714 8.246721 8.533933 8.253625 8.808253 39 H 9.012181 7.143632 6.881375 7.027710 7.141137 40 H 7.121637 4.993621 4.564444 4.567914 4.731918 41 H 4.508363 3.890295 2.720843 3.782160 3.658523 42 H 5.430359 6.152464 5.413039 6.115312 6.038827 43 H 4.444121 5.043215 4.676256 5.093722 5.453811 44 H 2.644466 1.086535 2.182126 2.665136 4.135382 45 H 3.275130 1.087446 2.157118 2.843999 4.210128 46 H 6.175314 4.172206 2.769833 2.157074 1.088250 47 H 6.753512 4.687292 3.498993 2.164362 1.088462 48 H 5.815331 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713762 3.016583 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257796 1.427379 2.791720 24 C 5.520773 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266960 6.739079 27 C 4.829671 7.190752 6.535540 10.546586 7.370389 28 C 6.072751 8.468966 7.879738 11.890318 8.746485 29 C 6.522133 8.910453 8.509880 12.909592 9.522336 30 C 5.827313 8.131683 7.910423 12.690183 9.049160 31 C 4.498134 6.778732 6.559769 11.432955 7.716135 32 H 7.052060 8.484800 7.715512 10.082910 8.017584 33 H 5.477828 7.192279 7.023129 11.447353 8.015560 34 H 2.482997 4.227707 3.217155 7.095503 3.813921 35 H 2.117255 4.258445 4.326147 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143748 41 H 4.850898 7.107885 6.276033 9.815117 6.929832 42 H 7.579456 9.970222 9.581979 13.932387 10.590947 43 H 6.471762 8.679161 8.599749 13.561361 9.809288 44 H 3.046474 4.663586 4.600952 9.540918 5.745932 45 H 2.627860 3.925946 3.451819 7.858059 4.312714 46 H 2.745334 4.785567 4.143145 8.473822 5.016519 47 H 2.699555 4.527736 4.395859 9.378627 5.559741 48 H 3.427597 5.714347 5.376032 10.151429 6.476090 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015680 9.055816 9.006736 7.895912 6.684601 27 C 8.710170 9.624346 9.379920 8.153301 7.059976 28 C 10.087079 11.006000 10.744000 9.499084 8.426174 29 C 10.820707 11.836553 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413547 10.326474 9.094308 31 C 8.920621 10.049482 10.131255 9.093661 7.833718 32 H 8.931000 9.494561 9.221109 8.336523 7.697407 33 H 8.978463 10.029720 10.220497 9.389365 8.261621 34 H 5.155904 6.033410 5.851864 4.713766 3.531409 35 H 6.800916 8.063123 8.378448 7.512700 6.140756 36 H 2.911763 4.236142 5.266603 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717546 7.434478 6.438743 42 H 11.895461 12.902700 12.743289 11.538723 10.407947 43 H 10.986014 12.145943 12.257738 11.220817 9.958771 44 H 6.703890 7.875568 8.210787 7.454165 6.206333 45 H 5.301625 6.350084 6.570040 5.804418 4.638507 46 H 6.367082 7.341729 7.213422 6.059472 4.839760 47 H 6.751954 7.895619 8.041577 7.077742 5.777290 48 H 7.782847 8.869989 8.853410 7.735761 6.466136 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156679 5.741461 6.295181 6.289724 33 H 3.372178 4.275056 4.701548 4.417247 3.537055 34 H 3.182257 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235231 8.259375 9.530762 9.937012 9.109774 37 H 8.321544 9.153181 10.512206 11.130716 10.464724 38 H 10.034551 10.649941 12.032419 12.830720 12.332769 39 H 8.115924 8.191259 9.489107 10.602102 10.550869 40 H 5.859780 6.114917 7.462970 8.459449 8.282713 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996870 4.613471 5.525062 5.914068 5.448596 48 H 2.664277 3.040383 3.797227 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744123 0.000000 33 H 2.917108 4.151684 0.000000 34 H 4.416984 5.363592 5.229083 0.000000 35 H 2.800940 7.010845 4.403123 3.497061 0.000000 36 H 7.760231 9.330571 8.029706 5.263597 5.198596 37 H 9.090260 9.370266 9.046089 5.701005 6.825396 38 H 10.980994 10.308104 10.831914 7.061999 8.935436 39 H 9.390422 8.351474 9.764883 4.975077 8.040532 40 H 7.078877 7.175752 7.736569 2.709677 5.586505 41 H 3.358034 5.072403 4.972020 3.152423 4.414308 42 H 3.376654 6.981747 5.190689 6.903740 5.944638 43 H 2.129093 6.970809 3.771641 6.532972 4.526658 44 H 2.967608 5.151717 2.549487 3.531443 2.453363 45 H 4.131516 4.674178 3.711523 2.388709 3.253967 46 H 4.352683 7.436744 6.379499 2.562872 3.053879 47 H 4.501122 8.583169 6.690108 3.850254 2.510663 48 H 3.199863 7.605603 5.764106 3.660769 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.269029 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764335 4.284693 4.941953 2.467358 0.000000 41 H 8.181138 8.846388 10.143856 7.368282 5.441925 42 H 10.992162 12.208870 13.901605 11.584579 9.481004 43 H 9.604303 11.088617 13.058011 11.499166 9.193476 44 H 5.524531 6.708745 8.680314 7.995840 5.790271 45 H 4.823577 5.486687 7.197596 6.331316 4.286103 46 H 5.803038 6.808358 8.363374 6.283031 3.964180 47 H 5.430681 6.943131 8.821892 7.489625 5.120671 48 H 6.718791 8.075275 9.859776 7.988850 5.621872 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476700 7.181987 6.118773 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650315 4.327085 47 H 4.724577 6.817900 6.074934 4.769783 4.903833 48 H 3.318899 5.105522 4.706292 4.427598 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458674895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060269219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000004 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000003469 0.000001037 2 9 0.000002068 0.000002991 0.000001371 3 9 -0.000001177 -0.000000811 -0.000000461 4 8 -0.000000494 -0.000000770 -0.000000307 5 7 0.000002802 -0.000000789 0.000000645 6 7 0.000002947 -0.000002368 -0.000000074 7 7 0.000004721 -0.000001825 0.000000600 8 7 -0.000000946 0.000000624 -0.000000128 9 7 -0.000002926 -0.000005550 -0.000002264 10 6 0.000003991 -0.000002739 0.000000064 11 6 0.000004248 -0.000000605 0.000000608 12 6 0.000002060 0.000000506 0.000000583 13 6 0.000000199 0.000000666 0.000000335 14 6 -0.000000523 0.000002184 0.000000468 15 6 -0.000002387 0.000002332 0.000000144 16 6 -0.000000770 0.000001966 0.000000466 17 6 -0.000000462 0.000002245 0.000000540 18 6 -0.000000985 0.000000805 0.000000072 19 6 -0.000002888 -0.000004239 -0.000002132 20 6 -0.000001388 -0.000000547 -0.000000491 21 6 -0.000000985 -0.000000604 -0.000000280 22 6 -0.000001352 -0.000001885 -0.000000908 23 6 -0.000002105 -0.000003190 -0.000001316 24 6 -0.000002623 -0.000003090 -0.000001435 25 6 -0.000001993 -0.000001917 -0.000001040 26 6 0.000000389 0.000000865 0.000000340 27 6 -0.000000432 -0.000000134 -0.000000059 28 6 -0.000000277 0.000000158 -0.000000224 29 6 0.000000524 0.000001300 0.000000550 30 6 0.000001298 0.000002294 0.000001058 31 6 0.000001239 0.000002074 0.000000782 32 1 0.000004206 -0.000004177 -0.000000242 33 1 0.000004493 0.000000790 0.000001242 34 1 -0.000000815 -0.000000722 -0.000000447 35 1 0.000000056 0.000003125 0.000000941 36 1 -0.000000287 0.000002576 0.000000713 37 1 -0.000000391 0.000000380 0.000000008 38 1 -0.000001159 -0.000001867 -0.000000850 39 1 -0.000003176 -0.000004069 -0.000001932 40 1 -0.000002429 -0.000001801 -0.000001090 41 1 -0.000001104 -0.000001038 -0.000000530 42 1 0.000000572 0.000001451 0.000000553 43 1 0.000002028 0.000003228 0.000001418 44 1 0.000002613 0.000001491 0.000001060 45 1 0.000001877 -0.000000069 0.000000389 46 1 -0.000002979 0.000001318 -0.000000300 47 1 -0.000002934 0.000003420 0.000000328 48 1 -0.000002325 0.000002547 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005550 RMS 0.000001877 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 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= 4.32D-11 DEPred=-2.88D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.35610605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.348987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901337 8.099895 6.702109 2 9 0 -1.709388 11.024723 3.033154 3 9 0 2.316077 9.186779 -0.079980 4 8 0 1.179743 8.318104 4.482442 5 7 0 1.080691 11.283643 4.984210 6 7 0 2.361016 11.070284 5.349779 7 7 0 2.169833 13.016232 4.216795 8 7 0 -0.477956 7.325369 6.511303 9 7 0 3.571139 4.011239 12.033571 10 6 0 2.970039 12.136283 4.868231 11 6 0 0.988168 12.440475 4.307605 12 6 0 0.046241 10.312506 5.238146 13 6 0 0.063991 9.133637 4.235436 14 6 0 -1.255433 8.315254 4.392888 15 6 0 -1.255293 7.085032 3.484862 16 6 0 -1.424476 7.891946 5.821398 17 6 0 -2.169769 7.374198 8.069806 18 6 0 -0.875839 7.028313 7.794878 19 6 0 2.817517 4.523179 11.316889 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285409 10.081260 22 6 0 0.691555 5.673608 10.937464 23 6 0 1.888495 5.153192 10.435180 24 6 0 2.174719 5.253121 9.071214 25 6 0 1.270516 5.864628 8.222971 26 6 0 0.188454 9.632097 2.808214 27 6 0 1.219100 9.180650 1.990413 28 6 0 1.312099 9.638365 0.689200 29 6 0 0.412589 10.539303 0.150871 30 6 0 -0.617438 11.000270 0.958830 31 6 0 -0.707428 10.540663 2.257225 32 1 0 4.028767 12.286970 4.998474 33 1 0 0.053842 12.812381 3.921261 34 1 0 1.008407 7.866734 5.325737 35 1 0 -2.084544 8.968621 4.122029 36 1 0 -2.727033 7.230099 8.979006 37 1 0 -1.115677 6.699268 10.485782 38 1 0 0.474600 5.601450 11.993177 39 1 0 3.099596 4.850535 8.684514 40 1 0 1.485405 5.937034 7.167355 41 1 0 1.940680 8.479230 2.377273 42 1 0 0.521439 10.872210 -0.870355 43 1 0 -1.345862 11.710529 0.596848 44 1 0 -0.908420 10.830196 5.203826 45 1 0 0.195503 9.918165 6.240521 46 1 0 -0.401484 6.452383 3.719499 47 1 0 -2.168054 6.508971 3.625472 48 1 0 -1.191270 7.382867 2.439847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841135 0.000000 3 F 8.625512 5.410546 0.000000 4 O 4.650780 4.215839 4.781374 0.000000 5 N 5.379960 3.414410 5.618633 3.009319 0.000000 6 N 6.192283 4.683696 5.747337 3.118040 1.348479 7 N 7.487584 4.518348 5.757462 4.808664 2.185640 8 N 2.551289 5.224860 7.397059 2.801743 4.519881 9 N 9.329231 12.573004 13.232517 9.015953 10.429941 10 C 7.357214 5.147826 5.797588 4.234676 2.076074 11 C 6.300994 3.302331 5.621457 4.130522 1.343360 12 C 3.965735 2.907142 5.890830 2.415275 1.441415 13 C 3.993278 2.857719 4.868011 1.403926 2.493365 14 C 2.843920 3.065318 5.789800 2.436824 3.823411 15 C 3.753676 3.991417 5.466271 2.906033 5.033209 16 C 1.732055 4.203542 7.105954 2.959116 4.298878 17 C 1.712432 6.237479 9.477725 4.997937 5.947281 18 C 2.538715 6.272169 8.767023 4.106240 5.462206 19 C 8.172783 11.462251 12.324335 7.987079 9.424609 20 C 3.975968 7.545826 9.497666 4.781319 6.237389 21 C 4.689600 8.625907 10.863434 6.114772 7.253274 22 C 6.060856 9.842615 11.677564 6.992782 8.189331 23 C 6.749916 10.109877 11.270370 6.778945 8.243060 24 C 6.283560 9.211723 9.961827 5.607221 7.366660 25 C 4.971297 7.901936 9.003825 4.474298 6.315958 26 C 5.201622 2.364701 3.614795 2.347822 2.873787 27 C 6.351859 3.614409 2.343058 2.637374 3.661224 28 C 7.501667 4.067615 1.342959 4.018618 4.605171 29 C 7.736377 3.611921 2.346460 4.927956 4.935744 30 C 6.827417 2.344306 3.601858 4.779091 4.378085 31 C 5.525177 1.356578 4.054270 3.667802 3.344523 32 H 8.274074 6.195335 6.191541 4.912751 3.114165 33 H 6.218820 2.663351 5.854283 4.667023 2.126340 34 H 4.151489 4.755548 5.716144 0.971719 3.434695 35 H 2.842296 2.356681 6.088509 3.347931 4.015146 36 H 2.443601 7.126565 10.551150 6.055224 6.847508 37 H 4.412088 8.637344 11.384198 6.627947 7.490515 38 H 6.755337 10.698771 12.728187 8.018016 9.043245 39 H 7.106298 9.653227 9.809856 5.776442 7.691105 40 H 4.913037 7.292660 7.985907 3.601622 5.789312 41 H 6.503325 4.498078 2.584500 2.244264 3.924338 42 H 8.760327 4.498581 2.585748 5.967349 5.895589 43 H 7.261569 2.556965 4.498578 5.743262 5.031832 44 H 3.697447 2.321897 6.404436 3.345359 2.051927 45 H 3.620716 3.891051 6.706750 2.572891 2.055822 46 H 4.226053 4.804994 5.412772 2.561889 5.209357 47 H 3.540401 4.577469 6.403785 3.900654 5.932790 48 H 4.648154 3.726066 4.680289 3.266277 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840794 6.682924 0.000000 9 N 9.796305 12.006479 7.607501 0.000000 10 C 1.318768 1.356101 6.142739 10.849873 0.000000 11 C 2.201876 1.317602 5.759350 11.722384 2.081982 12 C 2.438211 3.586493 3.289179 9.915073 3.465775 13 C 3.204479 4.416951 2.956875 9.967445 4.226279 14 C 4.645916 5.819162 2.464148 10.010014 5.716715 15 C 5.695422 6.888130 3.133905 10.287034 6.729211 16 C 4.965300 6.461587 1.301107 8.866067 6.183420 17 C 6.448846 8.093849 2.300771 7.744608 7.703581 18 C 5.726541 7.611437 1.376269 6.844331 7.031884 19 C 8.870140 11.088858 6.465760 1.159165 9.978366 20 C 6.204457 8.280993 2.455567 5.378259 7.499942 21 C 7.201100 9.237207 3.728504 4.819447 8.454361 22 C 7.945655 10.063141 4.866926 3.500990 9.153865 23 C 7.816429 10.028702 5.071020 2.586543 8.995788 24 C 6.908196 9.155943 4.228952 3.502545 8.104043 25 C 6.045104 8.246432 2.849688 4.821680 7.312749 26 C 3.639775 4.166813 4.413385 11.320062 4.272217 27 C 4.019954 4.535676 5.173056 11.537761 4.481450 28 C 4.987144 4.958791 6.515453 12.863225 5.143215 29 C 5.577360 5.074921 7.181750 13.920869 5.598606 30 C 5.306272 4.737860 6.659903 13.749204 5.426227 31 C 4.388591 4.271649 5.337411 12.510654 4.784049 32 H 2.094071 2.144407 6.871440 10.871510 1.077299 33 H 3.224688 2.146232 6.090848 12.475618 3.139756 34 H 3.477480 5.394070 1.976845 8.150305 4.720843 35 H 5.068270 5.872977 3.315122 10.915809 6.011631 36 H 7.335295 8.951943 3.340207 7.704440 8.568882 37 H 7.587603 9.486770 4.073717 5.620267 8.821059 38 H 8.809170 10.877726 5.824964 3.481230 9.984794 39 H 7.095861 9.354335 4.862769 3.484674 8.225747 40 H 5.515481 7.699953 2.492521 5.633740 6.776488 41 H 3.965606 4.901095 4.926601 10.764080 4.542960 42 H 6.489479 5.761348 8.250318 14.929330 6.365917 43 H 6.061452 5.212388 7.413748 14.637438 6.087116 44 H 3.281487 3.902386 3.765449 10.640021 4.106206 45 H 2.609645 4.194218 2.692482 8.935666 3.808054 46 H 5.622653 7.067042 2.926111 9.532298 6.707717 47 H 6.655169 7.842918 3.442522 10.482038 7.720821 48 H 5.889268 6.796275 4.133870 11.228890 6.768198 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434310 1.547732 0.000000 14 C 4.696644 2.529394 1.560583 0.000000 15 C 5.864366 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891765 2.504517 1.499468 2.477727 17 C 7.056478 4.643561 4.773647 3.904014 4.684185 18 C 6.702767 4.262984 4.240907 3.657026 4.327058 19 C 10.731269 8.840101 8.887362 8.883160 9.191926 20 C 7.543086 5.242827 5.253159 4.913387 5.438811 21 C 8.522832 6.303599 6.508250 6.130708 6.727503 22 C 9.478053 7.376857 7.568541 7.321238 7.830939 23 C 9.563590 7.551263 7.590098 7.509474 7.869074 24 C 8.703902 6.694789 6.549681 6.559674 6.806482 25 C 7.658431 5.494692 5.295522 5.201491 5.506248 26 C 3.282484 2.527400 1.516877 2.515965 3.004962 27 C 4.006141 3.633795 2.525196 3.555856 3.570380 28 C 4.587985 4.769672 3.793193 4.696823 4.574576 29 C 4.606971 5.105488 4.333715 5.071824 5.082255 30 C 3.983272 4.384750 3.832076 4.405576 4.702849 31 C 3.269310 3.083174 2.547180 3.132701 3.707915 32 H 3.121875 4.451568 5.123006 6.638074 7.567857 33 H 1.077284 2.825530 3.692150 4.707525 5.891248 34 H 4.685735 2.629683 1.919823 2.489246 3.020631 35 H 4.640018 2.755356 2.157845 1.089807 2.154426 36 H 7.922923 5.584471 5.823635 4.937170 5.689699 37 H 8.692381 6.476359 6.810624 6.305101 7.012930 38 H 10.300681 8.246696 8.533903 8.253614 8.808233 39 H 9.012361 7.143777 6.881436 7.027703 7.141037 40 H 7.121808 4.993775 4.564519 4.567908 4.731815 41 H 4.508317 3.890294 2.720842 3.782159 3.658522 42 H 5.430337 6.152468 5.413039 6.115311 6.038825 43 H 4.444124 5.043220 4.676257 5.093721 5.453811 44 H 2.644476 1.086535 2.182126 2.665141 4.135385 45 H 3.275138 1.087446 2.157116 2.843991 4.210120 46 H 6.175293 4.172205 2.769834 2.157074 1.088250 47 H 6.753501 4.687291 3.498992 2.164361 1.088462 48 H 5.815313 4.236118 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716444 6.598854 5.685168 0.000000 20 C 3.586339 2.530926 1.466150 4.219096 0.000000 21 C 4.713759 3.016589 2.496445 3.708829 1.398606 22 C 5.964289 4.393477 3.764013 2.446868 2.417010 23 C 6.305833 5.195899 4.257795 1.427378 2.791718 24 C 5.520770 4.937242 3.753164 2.447256 2.417286 25 C 4.140114 3.760029 2.478763 3.710125 1.397989 26 C 3.835225 6.192228 5.725315 10.266965 6.739078 27 C 4.829668 7.190739 6.535529 10.546569 7.370376 28 C 6.072749 8.468956 7.879727 11.890297 8.746471 29 C 6.522130 8.910443 8.509873 12.909584 9.522329 30 C 5.827311 8.131673 7.910421 12.690193 9.049162 31 C 4.498132 6.778720 6.559769 11.432972 7.716142 32 H 7.052042 8.484707 7.715472 10.082953 8.017567 33 H 5.477831 7.192268 7.023152 11.447448 8.015609 34 H 2.482988 4.227684 3.217140 7.095501 3.813911 35 H 2.117256 4.258450 4.326151 9.775386 5.690978 36 H 3.479251 1.076081 2.206761 6.598116 2.933463 37 H 4.824346 2.720952 2.721536 4.571227 2.155254 38 H 6.851549 5.052540 4.635228 2.666326 3.396783 39 H 6.157503 5.874772 4.619335 2.667607 3.396988 40 H 3.755088 4.029908 2.675845 4.581718 2.143747 41 H 4.850894 7.107870 6.276016 9.815086 6.929810 42 H 7.579453 9.970214 9.581972 13.932375 10.590939 43 H 6.471760 8.679153 8.599750 13.561378 9.809295 44 H 3.046477 4.663558 4.600970 9.540996 5.745975 45 H 2.627843 3.925884 3.451818 7.858139 4.312749 46 H 2.745329 4.785577 4.143117 8.473731 5.016465 47 H 2.699558 4.527773 4.395848 9.378549 5.559703 48 H 3.427598 5.714366 5.376017 10.151358 6.476055 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015654 9.055797 9.006739 7.895939 6.684629 27 C 8.710134 9.624311 9.379904 8.153308 7.059987 28 C 10.087044 11.005966 10.743981 9.499086 8.426180 29 C 10.820680 11.836528 11.702799 10.517668 9.367359 30 C 10.277181 11.386831 11.413554 10.326501 9.094335 31 C 8.920606 10.049474 10.131269 9.093696 7.833753 32 H 8.930892 9.494479 9.221135 8.336650 7.697519 33 H 8.978468 10.029749 10.220581 9.389491 8.261735 34 H 5.155866 6.033380 5.851860 4.713794 3.531443 35 H 6.800918 8.063125 8.378449 7.512702 6.140759 36 H 2.911774 4.236149 5.266600 5.286219 4.291444 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292128 9.094432 8.717518 7.434473 6.438745 42 H 11.895434 12.902674 12.743278 11.538730 10.407957 43 H 10.986003 12.145938 12.257753 11.220850 9.958802 44 H 6.703891 7.875590 8.210857 7.454274 6.206437 45 H 5.301599 6.350087 6.570111 5.804546 4.638634 46 H 6.367048 7.341678 7.213340 6.059365 4.839659 47 H 6.751950 7.895595 8.041508 7.077637 5.777191 48 H 7.782827 8.869954 8.853347 7.735679 6.466062 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156898 5.156732 5.741535 6.295263 6.289796 33 H 3.372122 4.274983 4.701469 4.417174 3.536999 34 H 3.182256 3.590982 4.972764 5.854644 5.615362 35 H 2.707921 3.937361 4.875455 4.947001 4.035570 36 H 7.235215 8.259361 9.530751 9.937003 9.109764 37 H 8.321496 9.153127 10.512155 11.130672 10.464687 38 H 10.034518 10.649894 12.032373 12.830684 12.332746 39 H 8.115971 8.191285 9.489126 10.602129 10.550913 40 H 5.859836 6.114956 7.463000 8.459483 8.282758 41 H 2.141286 1.078114 2.142032 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230873 4.258355 45 H 3.444216 4.433407 5.669413 6.125094 5.452347 46 H 3.359918 3.613789 4.719064 5.486413 5.324585 47 H 3.996868 4.613469 5.525058 5.914063 5.448592 48 H 2.664276 3.040378 3.797222 4.216024 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744178 0.000000 33 H 2.917062 4.151683 0.000000 34 H 4.416985 5.363596 5.229070 0.000000 35 H 2.800939 7.010861 4.403123 3.497058 0.000000 36 H 7.760218 9.330456 8.029690 5.263571 5.198603 37 H 9.090222 9.370073 9.046041 5.700945 6.825395 38 H 10.980974 10.307966 10.831916 7.061956 8.935437 39 H 9.390476 8.351695 9.765050 4.975129 8.040536 40 H 7.078933 7.175961 7.736724 2.709765 5.586508 41 H 3.358034 5.072443 4.971947 3.152416 4.414307 42 H 3.376654 6.981837 5.190616 6.903737 5.944636 43 H 2.129092 6.970884 3.771601 6.532973 4.526655 44 H 2.967606 5.151715 2.549505 3.531458 2.453368 45 H 4.131517 4.674166 3.711539 2.388727 3.253960 46 H 4.352686 7.436753 6.379467 2.562846 3.053879 47 H 4.501118 8.583181 6.690089 3.850236 2.510662 48 H 3.199864 7.605628 5.764071 3.660747 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.269057 0.000000 38 H 4.689155 2.450801 0.000000 39 H 6.300687 4.942763 4.289724 0.000000 40 H 4.764318 4.284692 4.941954 2.467360 0.000000 41 H 8.181121 8.846327 10.143797 7.368297 5.441959 42 H 10.992154 12.208826 13.901567 11.584601 9.481032 43 H 9.604293 11.088586 13.057995 11.499215 9.193523 44 H 5.524494 6.708695 8.680312 7.995982 5.790413 45 H 4.823506 5.486596 7.197568 6.331488 4.286289 46 H 5.803054 6.808348 8.363334 6.282902 3.964044 47 H 5.430728 6.943166 8.821888 7.489489 5.120528 48 H 6.718817 8.075277 9.859751 7.988749 5.621775 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181991 6.118776 1.767818 0.000000 46 H 3.375709 6.438433 6.187963 4.650318 4.327077 47 H 4.724576 6.817894 6.074929 4.769786 4.903823 48 H 3.318891 5.105519 4.706293 4.427602 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459179180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060773401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000027 0.000034 -0.000037 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1712 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000086 0.000003235 0.000000851 2 9 0.000002092 0.000003042 0.000001303 3 9 -0.000000948 -0.000000883 -0.000000614 4 8 -0.000000844 -0.000000626 -0.000000454 5 7 0.000003556 -0.000000565 -0.000000138 6 7 0.000002775 -0.000002140 0.000000367 7 7 0.000004952 -0.000001721 0.000000342 8 7 -0.000001174 0.000000688 0.000000104 9 7 -0.000003047 -0.000005426 -0.000002310 10 6 0.000004027 -0.000003303 -0.000000035 11 6 0.000003871 -0.000000039 0.000001562 12 6 0.000001849 0.000000057 0.000000512 13 6 0.000000554 0.000000665 0.000000022 14 6 -0.000000857 0.000001908 0.000000538 15 6 -0.000002176 0.000002429 0.000000203 16 6 -0.000000291 0.000002044 0.000000272 17 6 -0.000000390 0.000002223 0.000000574 18 6 -0.000000915 0.000000690 -0.000000015 19 6 -0.000002331 -0.000004651 -0.000001707 20 6 -0.000001266 -0.000000579 -0.000000471 21 6 -0.000001043 -0.000000599 -0.000000628 22 6 -0.000001298 -0.000001934 -0.000000841 23 6 -0.000002455 -0.000002973 -0.000001570 24 6 -0.000002398 -0.000003177 -0.000001369 25 6 -0.000002450 -0.000001613 -0.000000961 26 6 0.000000255 0.000000923 0.000000351 27 6 -0.000000457 0.000000016 -0.000000271 28 6 -0.000000502 0.000000087 0.000000429 29 6 0.000000456 0.000001373 0.000000411 30 6 0.000001402 0.000002266 0.000000828 31 6 0.000001348 0.000001946 0.000001196 32 1 0.000004189 -0.000004111 -0.000000311 33 1 0.000004335 0.000000530 0.000001168 34 1 -0.000000764 -0.000000790 -0.000000292 35 1 0.000000088 0.000003224 0.000000969 36 1 -0.000000303 0.000002717 0.000000673 37 1 -0.000000425 0.000000336 0.000000006 38 1 -0.000001125 -0.000001914 -0.000000842 39 1 -0.000003184 -0.000004041 -0.000001884 40 1 -0.000002415 -0.000001761 -0.000001090 41 1 -0.000001064 -0.000001084 -0.000000645 42 1 0.000000520 0.000001477 0.000000575 43 1 0.000002043 0.000003244 0.000001400 44 1 0.000002564 0.000001526 0.000000987 45 1 0.000001879 0.000000055 0.000000478 46 1 -0.000003061 0.000001301 -0.000000300 47 1 -0.000003056 0.000003291 0.000000302 48 1 -0.000002430 0.000002635 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005426 RMS 0.000001881 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 0.000000092 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= 8.64D-12 DEPred=-5.35D-11 R=-1.62D-01 Trust test=-1.62D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.26236986D-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: 0.46201 0.53799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 0.00000 -0.00000 0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 -0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09802 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 -0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 -0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 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0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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=-5.249759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099848 6.702090 2 9 0 -1.709372 11.024741 3.033177 3 9 0 2.316052 9.186778 -0.079998 4 8 0 1.179736 8.318075 4.482423 5 7 0 1.080717 11.283620 4.984207 6 7 0 2.361049 11.070241 5.349737 7 7 0 2.169855 13.016215 4.216802 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571151 4.011305 12.033603 10 6 0 2.970071 12.136243 4.868196 11 6 0 0.988186 12.440469 4.307633 12 6 0 0.046264 10.312487 5.238149 13 6 0 0.063993 9.133625 4.235431 14 6 0 -1.255439 8.315256 4.392887 15 6 0 -1.255321 7.085042 3.484850 16 6 0 -1.424480 7.891938 5.821394 17 6 0 -2.169787 7.374155 8.069790 18 6 0 -0.875847 7.028299 7.794872 19 6 0 2.817526 4.523230 11.316914 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202976 6.285367 10.081253 22 6 0 0.691527 5.673583 10.937464 23 6 0 1.888499 5.153225 10.435197 24 6 0 2.174751 5.253196 9.071240 25 6 0 1.270544 5.864687 8.222989 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638368 0.689192 29 6 0 0.412581 10.539320 0.150876 30 6 0 -0.617436 11.000293 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028803 12.286917 4.998412 33 1 0 0.053853 12.812392 3.921321 34 1 0 1.008405 7.866713 5.325723 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230043 8.978983 37 1 0 -1.115736 6.699179 10.485763 38 1 0 0.474550 5.601392 11.993171 39 1 0 3.099653 4.850655 8.684552 40 1 0 1.485456 5.937125 7.167380 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521428 10.872235 -0.870348 43 1 0 -1.345853 11.710564 0.596875 44 1 0 -0.908393 10.830185 5.203843 45 1 0 0.195533 9.918140 6.240521 46 1 0 -0.401517 6.452381 3.719473 47 1 0 -2.168088 6.508990 3.625463 48 1 0 -1.191306 7.382886 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380002 3.414400 5.618627 3.009326 0.000000 6 N 6.192333 4.683679 5.747302 3.118036 1.348478 7 N 7.487623 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519867 9 N 9.329232 12.572982 13.232541 9.015957 10.429900 10 C 7.357261 5.147806 5.797560 4.234681 2.076074 11 C 6.301027 3.302323 5.621480 4.130541 1.343359 12 C 3.965773 2.907140 5.890828 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997949 5.947311 18 C 2.538716 6.272165 8.767031 4.106247 5.462210 19 C 8.172784 11.462231 12.324356 7.987082 9.424572 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625907 10.863457 6.114793 7.253294 22 C 6.060855 9.842609 11.677589 6.992800 8.189337 23 C 6.749917 10.109860 11.270389 6.778948 8.243030 24 C 6.283562 9.211696 9.961836 5.607208 7.366597 25 C 4.971300 7.901911 9.003831 4.474282 6.315898 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351864 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605164 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378074 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274126 6.195311 6.191497 4.912752 3.114164 33 H 6.218842 2.663354 5.854330 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847544 37 H 4.412085 8.637357 11.384227 6.627980 7.490569 38 H 6.755335 10.698772 12.728218 8.018042 9.043269 39 H 7.106301 9.653191 9.809859 5.776416 7.691014 40 H 4.913042 7.292626 7.985902 3.601581 5.789220 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697483 2.321898 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412771 2.561888 5.209360 47 H 3.540360 4.577470 6.403788 3.900653 5.932791 48 H 4.648129 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682912 0.000000 9 N 9.796275 12.006433 7.607503 0.000000 10 C 1.318768 1.356101 6.142731 10.849838 0.000000 11 C 2.201876 1.317602 5.759334 11.722335 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204470 4.416957 2.956870 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010021 5.716712 15 C 5.695415 6.888135 3.133924 10.287073 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093877 2.300771 7.744608 7.703624 18 C 5.726559 7.611441 1.376269 6.844332 7.031899 19 C 8.870114 11.088817 6.465763 1.159165 9.978337 20 C 6.204460 8.280983 2.455568 5.378260 7.499944 21 C 7.201144 9.237230 3.728506 4.819447 8.454403 22 C 7.945685 10.063151 4.866928 3.500989 9.153893 23 C 7.816411 10.028669 5.071023 2.586543 8.995767 24 C 6.908132 9.155875 4.228953 3.502546 8.103977 25 C 6.045045 8.246372 2.849688 4.821681 7.312691 26 C 3.639751 4.166816 4.413383 11.320061 4.272200 27 C 4.019925 4.535685 5.173059 11.537771 4.481430 28 C 4.987110 4.958795 6.515457 12.863238 5.143186 29 C 5.577325 5.074916 7.181752 13.920875 5.598573 30 C 5.306241 4.737848 6.659901 13.749199 5.426196 31 C 4.388566 4.271640 5.337407 12.510644 4.784024 32 H 2.094071 2.144407 6.871435 10.871482 1.077299 33 H 3.224688 2.146233 6.090829 12.475562 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335351 8.951978 3.340207 7.704441 8.568934 37 H 7.587686 9.486829 4.073721 5.620266 8.821141 38 H 8.809222 10.877756 5.824967 3.481229 9.984847 39 H 7.095757 9.354234 4.862769 3.484676 8.225640 40 H 5.515376 7.699860 2.492520 5.633741 6.776385 41 H 3.965582 4.901111 4.926607 10.764099 4.542948 42 H 6.489443 5.761341 8.250320 14.929338 6.365881 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765426 10.639975 4.106206 45 H 2.609654 4.194217 2.692461 8.935620 3.808059 46 H 5.622647 7.067051 2.926138 9.532351 6.707716 47 H 6.655164 7.842921 3.442544 10.482085 7.720818 48 H 5.889255 6.796278 4.133887 11.228932 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864375 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702764 4.262982 4.240910 3.657028 4.327067 19 C 10.731224 8.840066 8.887355 8.883167 9.191963 20 C 7.543067 5.242810 5.253157 4.913391 5.438832 21 C 8.522841 6.303607 6.508262 6.130712 6.727513 22 C 9.478049 7.376854 7.568549 7.321243 7.830957 23 C 9.563552 7.551233 7.590092 7.509481 7.869107 24 C 8.703837 6.694734 6.549662 6.559680 6.806527 25 C 7.658371 5.494639 5.295502 5.201496 5.506289 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006164 3.633794 2.525196 3.555856 3.570381 28 C 4.588005 4.769670 3.793192 4.696824 4.574577 29 C 4.606985 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922947 5.584497 5.823647 4.937168 5.689686 37 H 8.692421 6.476395 6.810649 6.305106 7.012928 38 H 10.300693 8.246706 8.533918 8.253620 8.808245 39 H 9.012269 7.143702 6.881405 7.027708 7.141091 40 H 7.121721 4.993696 4.564482 4.567913 4.731870 41 H 4.508343 3.890294 2.720842 3.782160 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038826 43 H 4.444123 5.043217 4.676256 5.093721 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210124 46 H 6.175306 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546579 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690188 9.049161 31 C 4.498132 6.778726 6.559768 11.432963 7.716138 32 H 7.052052 8.484757 7.715494 10.082931 8.017576 33 H 5.477829 7.192272 7.023138 11.447396 8.015581 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720946 2.721536 4.571226 2.155255 38 H 6.851551 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663572 4.600960 9.540953 5.745951 45 H 2.627852 3.925917 3.451818 7.858096 4.312729 46 H 2.745331 4.785572 4.143133 8.473781 5.016496 47 H 2.699557 4.527753 4.395855 9.378592 5.559725 48 H 3.427598 5.714356 5.376025 10.151397 6.476075 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015667 9.055806 9.006738 7.895926 6.684616 27 C 8.710153 9.624330 9.379913 8.153306 7.059983 28 C 10.087062 11.005984 10.743992 9.499087 8.426179 29 C 10.820694 11.836541 11.702803 10.517663 9.367353 30 C 10.277189 11.386836 11.413551 10.326488 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930947 9.494521 9.221122 8.336586 7.697462 33 H 8.978461 10.029729 10.220535 9.389425 8.261675 34 H 5.155886 6.033396 5.851863 4.713781 3.531427 35 H 6.800916 8.063124 8.378448 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717534 7.434478 6.438746 42 H 11.895448 12.902687 12.743284 11.538728 10.407953 43 H 10.986007 12.145939 12.257745 11.220834 9.958786 44 H 6.703887 7.875576 8.210819 7.454216 6.206382 45 H 5.301610 6.350082 6.570072 5.804479 4.638568 46 H 6.367068 7.341708 7.213386 6.059424 4.839714 47 H 6.751955 7.895610 8.041546 7.077694 5.777245 48 H 7.782839 8.869974 8.853382 7.735724 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156702 5.741493 6.295217 6.289756 33 H 3.372153 4.275024 4.701513 4.417216 3.537031 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235223 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153154 10.512181 11.130693 10.464704 38 H 10.034534 10.649919 12.032397 12.830702 12.332757 39 H 8.115949 8.191274 9.489119 10.602118 10.550892 40 H 5.859809 6.114938 7.462987 8.459468 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486412 5.324583 47 H 3.996869 4.613470 5.525060 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917088 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330518 8.029696 5.263586 5.198599 37 H 9.090239 9.370171 9.046060 5.700976 6.825394 38 H 10.980983 10.308036 10.831909 7.061978 8.935436 39 H 9.390449 8.351583 9.764964 4.975103 8.040535 40 H 7.078905 7.175855 7.736645 2.709721 5.586507 41 H 3.358034 5.072421 4.971988 3.152420 4.414308 42 H 3.376654 6.981787 5.190657 6.903739 5.944637 43 H 2.129093 6.970843 3.771624 6.532972 4.526656 44 H 2.967607 5.151716 2.549495 3.531450 2.453365 45 H 4.131516 4.674173 3.711530 2.388717 3.253964 46 H 4.352685 7.436749 6.379486 2.562861 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764091 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941953 2.467359 0.000000 41 H 8.181131 8.846359 10.143828 7.368292 5.441944 42 H 10.992158 12.208848 13.901586 11.584593 9.481020 43 H 9.604298 11.088600 13.058002 11.499191 9.193500 44 H 5.524513 6.708717 8.680310 7.995908 5.790339 45 H 4.823544 5.486640 7.197579 6.331398 4.286193 46 H 5.803046 6.808355 8.363358 6.282972 3.964117 47 H 5.430703 6.943150 8.821893 7.489562 5.120604 48 H 6.718803 8.075277 9.859766 7.988804 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118774 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327082 47 H 4.724577 6.817897 6.074931 4.769784 4.903829 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458696214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060290502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000019 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2216 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3388 1022. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000156 0.000003451 0.000000972 2 9 0.000002021 0.000003036 0.000001387 3 9 -0.000001142 -0.000000816 -0.000000475 4 8 -0.000000605 -0.000000718 -0.000000354 5 7 0.000003110 -0.000000815 0.000000443 6 7 0.000002929 -0.000002226 0.000000060 7 7 0.000004859 -0.000001767 0.000000505 8 7 -0.000001117 0.000000623 0.000000051 9 7 -0.000002928 -0.000005546 -0.000002251 10 6 0.000003952 -0.000002999 0.000000084 11 6 0.000004078 -0.000000381 0.000000842 12 6 0.000001932 0.000000337 0.000000575 13 6 0.000000353 0.000000681 0.000000313 14 6 -0.000000624 0.000002074 0.000000466 15 6 -0.000002301 0.000002348 0.000000158 16 6 -0.000000468 0.000001907 0.000000497 17 6 -0.000000369 0.000002198 0.000000579 18 6 -0.000000890 0.000000813 -0.000000133 19 6 -0.000002903 -0.000004235 -0.000002165 20 6 -0.000001350 -0.000000547 -0.000000520 21 6 -0.000000978 -0.000000615 -0.000000359 22 6 -0.000001217 -0.000001944 -0.000000923 23 6 -0.000002154 -0.000003159 -0.000001349 24 6 -0.000002604 -0.000003124 -0.000001309 25 6 -0.000002116 -0.000001846 -0.000000996 26 6 0.000000377 0.000000840 0.000000399 27 6 -0.000000367 -0.000000100 -0.000000216 28 6 -0.000000391 0.000000168 -0.000000030 29 6 0.000000557 0.000001276 0.000000525 30 6 0.000001383 0.000002283 0.000000886 31 6 0.000001244 0.000002067 0.000000889 32 1 0.000004195 -0.000004144 -0.000000268 33 1 0.000004410 0.000000713 0.000001201 34 1 -0.000000806 -0.000000742 -0.000000406 35 1 0.000000035 0.000003188 0.000000938 36 1 -0.000000317 0.000002636 0.000000717 37 1 -0.000000413 0.000000377 0.000000015 38 1 -0.000001158 -0.000001861 -0.000000871 39 1 -0.000003208 -0.000004054 -0.000001926 40 1 -0.000002431 -0.000001796 -0.000001068 41 1 -0.000001103 -0.000001041 -0.000000560 42 1 0.000000543 0.000001456 0.000000587 43 1 0.000002016 0.000003236 0.000001420 44 1 0.000002600 0.000001506 0.000001029 45 1 0.000001884 -0.000000023 0.000000392 46 1 -0.000003017 0.000001329 -0.000000296 47 1 -0.000002980 0.000003374 0.000000322 48 1 -0.000002366 0.000002579 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005546 RMS 0.000001876 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 0.000000048 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= -2.14D-11 DEPred=-5.25D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.84922425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63229 0.36771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 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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 0.000017 0.000004 NO Predicted change in Energy=-1.321767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901349 8.099863 6.702096 2 9 0 -1.709378 11.024734 3.033168 3 9 0 2.316062 9.186780 -0.079991 4 8 0 1.179738 8.318086 4.482429 5 7 0 1.080707 11.283628 4.984209 6 7 0 2.361036 11.070257 5.349753 7 7 0 2.169846 13.016222 4.216801 8 7 0 -0.477955 7.325372 6.511304 9 7 0 3.571146 4.011280 12.033592 10 6 0 2.970059 12.136257 4.868210 11 6 0 0.988179 12.440472 4.307625 12 6 0 0.046255 10.312494 5.238148 13 6 0 0.063992 9.133629 4.235433 14 6 0 -1.255437 8.315254 4.392887 15 6 0 -1.255311 7.085038 3.484854 16 6 0 -1.424478 7.891940 5.821395 17 6 0 -2.169780 7.374170 8.069795 18 6 0 -0.875843 7.028304 7.794874 19 6 0 2.817522 4.523211 11.316905 20 6 0 0.070064 6.386975 8.713325 21 6 0 -0.202962 6.285387 10.081256 22 6 0 0.691539 5.673597 10.937465 23 6 0 1.888498 5.153213 10.435191 24 6 0 2.174738 5.253165 9.071230 25 6 0 1.270532 5.864662 8.222982 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219092 9.180646 1.990405 28 6 0 1.312090 9.638369 0.689195 29 6 0 0.412584 10.539315 0.150874 30 6 0 -0.617437 11.000285 0.958840 31 6 0 -0.707425 10.540671 2.257233 32 1 0 4.028789 12.286936 4.998436 33 1 0 0.053848 12.812388 3.921300 34 1 0 1.008406 7.866721 5.325728 35 1 0 -2.084545 8.968630 4.122036 36 1 0 -2.727048 7.230062 8.978991 37 1 0 -1.115710 6.699219 10.485771 38 1 0 0.474571 5.601420 11.993174 39 1 0 3.099629 4.850604 8.684538 40 1 0 1.485435 5.937085 7.167370 41 1 0 1.940670 8.479219 2.377258 42 1 0 0.521432 10.872227 -0.870350 43 1 0 -1.345857 11.710550 0.596865 44 1 0 -0.908404 10.830189 5.203836 45 1 0 0.195521 9.918149 6.240521 46 1 0 -0.401505 6.452382 3.719480 47 1 0 -2.168075 6.508983 3.625465 48 1 0 -1.191294 7.382880 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841146 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379987 3.414405 5.618629 3.009324 0.000000 6 N 6.192315 4.683686 5.747315 3.118038 1.348478 7 N 7.487609 4.518339 5.757466 4.808675 2.185640 8 N 2.551289 5.224855 7.397063 2.801742 4.519871 9 N 9.329231 12.572991 13.232533 9.015956 10.429916 10 C 7.357244 5.147814 5.797570 4.234679 2.076074 11 C 6.301016 3.302327 5.621472 4.130535 1.343359 12 C 3.965759 2.907141 5.890828 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065318 5.789801 2.436823 3.823411 15 C 3.753659 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959116 4.298881 17 C 1.712432 6.237483 9.477729 4.997944 5.947299 18 C 2.538715 6.272167 8.767028 4.106245 5.462208 19 C 8.172783 11.462239 12.324349 7.987082 9.424585 20 C 3.975968 7.545820 9.497675 4.781323 6.237381 21 C 4.689599 8.625905 10.863448 6.114784 7.253283 22 C 6.060855 9.842610 11.677580 6.992793 8.189332 23 C 6.749917 10.109867 11.270383 6.778948 8.243041 24 C 6.283561 9.211708 9.961835 5.607215 7.366623 25 C 4.971299 7.901922 9.003830 4.474290 6.315923 26 C 5.201629 2.364701 3.614795 2.347822 2.873784 27 C 6.351862 3.614409 2.343058 2.637374 3.661221 28 C 7.501669 4.067615 1.342959 4.018617 4.605166 29 C 7.736380 3.611921 2.346460 4.927956 4.935738 30 C 6.827422 2.344306 3.601858 4.779091 4.378078 31 C 5.525184 1.356578 4.054270 3.667802 3.344517 32 H 8.274107 6.195321 6.191512 4.912752 3.114164 33 H 6.218834 2.663353 5.854312 4.667038 2.126339 34 H 4.151497 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443601 7.126569 10.551154 6.055232 6.847530 37 H 4.412086 8.637349 11.384215 6.627966 7.490543 38 H 6.755336 10.698770 12.728206 8.018031 9.043256 39 H 7.106300 9.653207 9.809861 5.776429 7.691052 40 H 4.913040 7.292642 7.985907 3.601600 5.789259 41 H 6.503328 4.498079 2.584499 2.244265 3.924339 42 H 8.760329 4.498581 2.585749 5.967349 5.895583 43 H 7.261575 2.556965 4.498578 5.743262 5.031825 44 H 3.697471 2.321897 6.404436 3.345359 2.051927 45 H 3.620748 3.891051 6.706748 2.572893 2.055823 46 H 4.226039 4.804993 5.412771 2.561889 5.209360 47 H 3.540374 4.577469 6.403788 3.900653 5.932791 48 H 4.648137 3.726063 4.680294 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682916 0.000000 9 N 9.796286 12.006450 7.607502 0.000000 10 C 1.318768 1.356101 6.142733 10.849851 0.000000 11 C 2.201876 1.317602 5.759340 11.722353 2.081982 12 C 2.438211 3.586493 3.289167 9.915050 3.465775 13 C 3.204474 4.416955 2.956872 9.967441 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695418 6.888134 3.133918 10.287060 6.729208 16 C 4.965306 6.461590 1.301107 8.866069 6.183425 17 C 6.448874 8.093866 2.300771 7.744608 7.703607 18 C 5.726551 7.611438 1.376269 6.844332 7.031893 19 C 8.870123 11.088832 6.465762 1.159165 9.978347 20 C 6.204458 8.280986 2.455567 5.378260 7.499942 21 C 7.201124 9.237218 3.728505 4.819447 8.454383 22 C 7.945671 10.063144 4.866927 3.500989 9.153878 23 C 7.816417 10.028681 5.071022 2.586543 8.995774 24 C 6.908158 9.155903 4.228953 3.502545 8.104004 25 C 6.045069 8.246397 2.849688 4.821680 7.312715 26 C 3.639760 4.166815 4.413384 11.320062 4.272206 27 C 4.019936 4.535682 5.173059 11.537769 4.481437 28 C 4.987123 4.958794 6.515456 12.863234 5.143196 29 C 5.577339 5.074918 7.181751 13.920874 5.598585 30 C 5.306253 4.737854 6.659902 13.749202 5.426208 31 C 4.388576 4.271644 5.337408 12.510648 4.784034 32 H 2.094071 2.144407 6.871436 10.871492 1.077299 33 H 3.224688 2.146233 6.090835 12.475582 3.139757 34 H 3.477474 5.394072 1.976846 8.150307 4.720841 35 H 5.068266 5.872974 3.315121 10.915809 6.011626 36 H 7.335329 8.951964 3.340207 7.704440 8.568914 37 H 7.587649 9.486801 4.073719 5.620266 8.821104 38 H 8.809198 10.877740 5.824965 3.481229 9.984822 39 H 7.095801 9.354276 4.862770 3.484675 8.225685 40 H 5.515420 7.699900 2.492521 5.633741 6.776428 41 H 3.965591 4.901105 4.926605 10.764094 4.542952 42 H 6.489457 5.761344 8.250320 14.929336 6.365895 43 H 6.061434 5.212378 7.413746 14.637432 6.087097 44 H 3.281488 3.902384 3.765435 10.639993 4.106206 45 H 2.609651 4.194217 2.692469 8.935638 3.808058 46 H 5.622650 7.067048 2.926130 9.532334 6.707717 47 H 6.655167 7.842920 3.442537 10.482070 7.720819 48 H 5.889261 6.796277 4.133882 11.228918 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696648 2.529394 1.560584 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891766 2.504518 1.499468 2.477727 17 C 7.056489 4.643574 4.773654 3.904013 4.684180 18 C 6.702764 4.262982 4.240909 3.657028 4.327065 19 C 10.731241 8.840079 8.887358 8.883165 9.191951 20 C 7.543073 5.242816 5.253158 4.913390 5.438826 21 C 8.522834 6.303602 6.508256 6.130710 6.727511 22 C 9.478047 7.376854 7.568545 7.321241 7.830952 23 C 9.563565 7.551244 7.590095 7.509479 7.869096 24 C 8.703863 6.694756 6.549671 6.559679 6.806512 25 C 7.658395 5.494661 5.295511 5.201495 5.506275 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006156 3.633794 2.525196 3.555856 3.570381 28 C 4.587998 4.769670 3.793193 4.696824 4.574577 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983277 4.384749 3.832076 4.405577 4.702849 31 C 3.269315 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638071 7.567853 33 H 1.077284 2.825529 3.692160 4.707529 5.891258 34 H 4.685738 2.629678 1.919823 2.489249 3.020640 35 H 4.640017 2.755355 2.157845 1.089807 2.154425 36 H 7.922937 5.584487 5.823643 4.937168 5.689691 37 H 8.692400 6.476377 6.810637 6.305103 7.012930 38 H 10.300684 8.246699 8.533911 8.253617 8.808243 39 H 9.012307 7.143734 6.881419 7.027707 7.141072 40 H 7.121758 4.993730 4.564499 4.567912 4.731851 41 H 4.508334 3.890294 2.720842 3.782161 3.658524 42 H 5.430347 6.152467 5.413039 6.115312 6.038826 43 H 4.444125 5.043218 4.676257 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710125 1.397988 26 C 3.835225 6.192232 5.725317 10.266964 6.739078 27 C 4.829669 7.190743 6.535533 10.546577 7.370381 28 C 6.072750 8.468959 7.879731 11.890306 8.746476 29 C 6.522131 8.910446 8.509875 12.909589 9.522332 30 C 5.827312 8.131676 7.910422 12.690191 9.049161 31 C 4.498132 6.778724 6.559768 11.432967 7.716139 32 H 7.052048 8.484738 7.715485 10.082939 8.017571 33 H 5.477829 7.192270 7.023142 11.447415 8.015591 34 H 2.482991 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206762 6.598116 2.933463 37 H 4.824347 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635228 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667607 3.396988 40 H 3.755089 4.029910 2.675846 4.581718 2.143747 41 H 4.850895 7.107876 6.276022 9.815098 6.929819 42 H 7.579454 9.970217 9.581975 13.932381 10.590942 43 H 6.471760 8.679155 8.599749 13.561373 9.809292 44 H 3.046476 4.663567 4.600964 9.540970 5.745960 45 H 2.627848 3.925904 3.451817 7.858112 4.312736 46 H 2.745331 4.785575 4.143129 8.473765 5.016487 47 H 2.699558 4.527761 4.395853 9.378578 5.559718 48 H 3.427598 5.714360 5.376023 10.151384 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015661 9.055802 9.006739 7.895932 6.684623 27 C 8.710145 9.624322 9.379911 8.153309 7.059986 28 C 10.087055 11.005977 10.743989 9.499088 8.426181 29 C 10.820688 11.836535 11.702802 10.517667 9.367357 30 C 10.277185 11.386834 11.413553 10.326495 9.094328 31 C 8.920609 10.049475 10.131264 9.093687 7.833744 32 H 8.930922 9.494502 9.221126 8.336612 7.697486 33 H 8.978460 10.029733 10.220551 9.389451 8.261699 34 H 5.155878 6.033389 5.851863 4.713787 3.531435 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266600 5.286221 4.291446 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292143 9.094448 8.717529 7.434478 6.438748 42 H 11.895442 12.902682 12.743283 11.538731 10.407956 43 H 10.986004 12.145938 12.257748 11.220842 9.958794 44 H 6.703887 7.875580 8.210833 7.454240 6.206405 45 H 5.301603 6.350082 6.570087 5.804506 4.638595 46 H 6.367063 7.341700 7.213371 6.059404 4.839695 47 H 6.751955 7.895607 8.041534 7.077674 5.777225 48 H 7.782836 8.869969 8.853371 7.735709 6.466089 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156883 5.156713 5.741508 6.295234 6.289771 33 H 3.372142 4.275008 4.701497 4.417201 3.537020 34 H 3.182256 3.590984 4.972765 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235220 8.259366 9.530755 9.937006 9.109767 37 H 8.321509 9.153143 10.512169 11.130683 10.464696 38 H 10.034527 10.649909 12.032387 12.830694 12.332751 39 H 8.115960 8.191281 9.489125 10.602125 10.550903 40 H 5.859822 6.114948 7.462995 8.459476 8.282747 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359917 3.613788 4.719062 5.486412 5.324583 47 H 3.996869 4.613471 5.525060 5.914065 5.448593 48 H 2.664276 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744159 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363593 5.229074 0.000000 35 H 2.800940 7.010855 4.403123 3.497060 0.000000 36 H 7.760222 9.330494 8.029693 5.263580 5.198600 37 H 9.090231 9.370128 9.046047 5.700962 6.825393 38 H 10.980978 10.308004 10.831907 7.061969 8.935435 39 H 9.390462 8.351630 9.764999 4.975116 8.040536 40 H 7.078918 7.175900 7.736678 2.709741 5.586509 41 H 3.358034 5.072428 4.971973 3.152419 4.414309 42 H 3.376654 6.981806 5.190643 6.903738 5.944637 43 H 2.129093 6.970859 3.771617 6.532973 4.526656 44 H 2.967606 5.151716 2.549498 3.531453 2.453365 45 H 4.131517 4.674171 3.711532 2.388721 3.253961 46 H 4.352685 7.436751 6.379479 2.562858 3.053879 47 H 4.501119 8.583177 6.690095 3.850245 2.510662 48 H 3.199862 7.605619 5.764083 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269050 0.000000 38 H 4.689152 2.450801 0.000000 39 H 6.300689 4.942763 4.289724 0.000000 40 H 4.764322 4.284692 4.941953 2.467359 0.000000 41 H 8.181127 8.846346 10.143816 7.368297 5.441953 42 H 10.992156 12.208838 13.901578 11.584599 9.481027 43 H 9.604296 11.088592 13.057998 11.499203 9.193512 44 H 5.524506 6.708705 8.680309 7.995939 5.790371 45 H 4.823529 5.486618 7.197572 6.331436 4.286234 46 H 5.803049 6.808356 8.363352 6.282947 3.964091 47 H 5.430713 6.943159 8.821894 7.489536 5.120575 48 H 6.718808 8.075278 9.859762 7.988786 5.621810 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438431 6.187961 4.650317 4.327081 47 H 4.724578 6.817896 6.074930 4.769785 4.903827 48 H 3.318896 5.105519 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458376469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059970752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3468 3297. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2736 2688. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000003363 0.000000994 2 9 0.000002106 0.000003012 0.000001329 3 9 -0.000001071 -0.000000846 -0.000000552 4 8 -0.000000605 -0.000000665 -0.000000373 5 7 0.000003199 -0.000000643 0.000000354 6 7 0.000002880 -0.000002318 0.000000002 7 7 0.000004775 -0.000001825 0.000000570 8 7 -0.000001016 0.000000695 -0.000000094 9 7 -0.000003054 -0.000005428 -0.000002361 10 6 0.000003985 -0.000002954 0.000000050 11 6 0.000004097 -0.000000386 0.000000924 12 6 0.000001974 0.000000347 0.000000564 13 6 0.000000313 0.000000575 0.000000147 14 6 -0.000000650 0.000002105 0.000000536 15 6 -0.000002326 0.000002404 0.000000182 16 6 -0.000000606 0.000001953 0.000000382 17 6 -0.000000515 0.000002210 0.000000534 18 6 -0.000000963 0.000000774 0.000000089 19 6 -0.000002400 -0.000004600 -0.000001693 20 6 -0.000001342 -0.000000568 -0.000000408 21 6 -0.000001059 -0.000000592 -0.000000482 22 6 -0.000001536 -0.000001821 -0.000000874 23 6 -0.000002249 -0.000003079 -0.000001506 24 6 -0.000002492 -0.000003095 -0.000001546 25 6 -0.000002200 -0.000001760 -0.000001039 26 6 0.000000399 0.000000898 0.000000290 27 6 -0.000000452 -0.000000084 -0.000000122 28 6 -0.000000347 0.000000066 0.000000131 29 6 0.000000506 0.000001356 0.000000445 30 6 0.000001311 0.000002311 0.000000982 31 6 0.000001219 0.000002041 0.000001000 32 1 0.000004199 -0.000004149 -0.000000280 33 1 0.000004426 0.000000697 0.000001236 34 1 -0.000000804 -0.000000776 -0.000000354 35 1 0.000000075 0.000003169 0.000000952 36 1 -0.000000286 0.000002642 0.000000686 37 1 -0.000000387 0.000000320 0.000000011 38 1 -0.000001154 -0.000001911 -0.000000782 39 1 -0.000003131 -0.000004054 -0.000001916 40 1 -0.000002397 -0.000001774 -0.000001097 41 1 -0.000001114 -0.000001035 -0.000000591 42 1 0.000000555 0.000001473 0.000000534 43 1 0.000002037 0.000003238 0.000001415 44 1 0.000002555 0.000001518 0.000001017 45 1 0.000001891 -0.000000047 0.000000464 46 1 -0.000002996 0.000001306 -0.000000296 47 1 -0.000002972 0.000003363 0.000000317 48 1 -0.000002371 0.000002575 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005428 RMS 0.000001875 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 0.000000039 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.64D-11 DEPred=-1.32D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.96982347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50601 0.49399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 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0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.603974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099856 6.702093 2 9 0 -1.709375 11.024737 3.033172 3 9 0 2.316058 9.186779 -0.079994 4 8 0 1.179737 8.318080 4.482426 5 7 0 1.080712 11.283624 4.984208 6 7 0 2.361042 11.070249 5.349746 7 7 0 2.169850 13.016218 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011292 12.033598 10 6 0 2.970064 12.136250 4.868203 11 6 0 0.988182 12.440470 4.307629 12 6 0 0.046259 10.312490 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255316 7.085040 3.484852 16 6 0 -1.424478 7.891939 5.821394 17 6 0 -2.169783 7.374163 8.069792 18 6 0 -0.875845 7.028301 7.794873 19 6 0 2.817524 4.523220 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202968 6.285377 10.081255 22 6 0 0.691534 5.673590 10.937465 23 6 0 1.888499 5.153219 10.435194 24 6 0 2.174744 5.253180 9.071235 25 6 0 1.270538 5.864674 8.222986 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312088 9.638369 0.689194 29 6 0 0.412583 10.539317 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028796 12.286927 4.998425 33 1 0 0.053850 12.812389 3.921310 34 1 0 1.008406 7.866717 5.325726 35 1 0 -2.084545 8.968633 4.122038 36 1 0 -2.727052 7.230053 8.978987 37 1 0 -1.115722 6.699200 10.485767 38 1 0 0.474561 5.601407 11.993173 39 1 0 3.099640 4.850628 8.684545 40 1 0 1.485445 5.937104 7.167375 41 1 0 1.940666 8.479215 2.377254 42 1 0 0.521430 10.872231 -0.870349 43 1 0 -1.345855 11.710557 0.596869 44 1 0 -0.908399 10.830187 5.203839 45 1 0 0.195526 9.918145 6.240521 46 1 0 -0.401511 6.452382 3.719476 47 1 0 -2.168082 6.508986 3.625464 48 1 0 -1.191301 7.382884 2.439838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379994 3.414403 5.618628 3.009325 0.000000 6 N 6.192324 4.683683 5.747309 3.118038 1.348478 7 N 7.487616 4.518336 5.757467 4.808678 2.185639 8 N 2.551289 5.224853 7.397064 2.801742 4.519869 9 N 9.329231 12.572987 13.232537 9.015957 10.429908 10 C 7.357252 5.147810 5.797565 4.234680 2.076074 11 C 6.301021 3.302326 5.621476 4.130538 1.343359 12 C 3.965766 2.907141 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753655 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997946 5.947305 18 C 2.538715 6.272166 8.767029 4.106246 5.462209 19 C 8.172784 11.462236 12.324353 7.987082 9.424579 20 C 3.975968 7.545818 9.497677 4.781324 6.237379 21 C 4.689599 8.625906 10.863452 6.114789 7.253288 22 C 6.060855 9.842610 11.677584 6.992796 8.189335 23 C 6.749917 10.109864 11.270386 6.778948 8.243035 24 C 6.283562 9.211702 9.961836 5.607212 7.366611 25 C 4.971299 7.901917 9.003831 4.474286 6.315911 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736381 3.611922 2.346460 4.927956 4.935736 30 C 6.827423 2.344307 3.601858 4.779091 4.378076 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274116 6.195316 6.191504 4.912752 3.114164 33 H 6.218838 2.663353 5.854320 4.667042 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088511 3.347930 4.015143 36 H 2.443600 7.126570 10.551155 6.055235 6.847537 37 H 4.412085 8.637353 11.384221 6.627972 7.490555 38 H 6.755335 10.698771 12.728211 8.018036 9.043263 39 H 7.106300 9.653200 9.809860 5.776423 7.691034 40 H 4.913041 7.292635 7.985904 3.601591 5.789240 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261576 2.556965 4.498578 5.743262 5.031823 44 H 3.697477 2.321897 6.404436 3.345359 2.051927 45 H 3.620756 3.891051 6.706747 2.572893 2.055823 46 H 4.226036 4.804993 5.412771 2.561888 5.209360 47 H 3.540367 4.577470 6.403788 3.900653 5.932791 48 H 4.648133 3.726063 4.680295 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682914 0.000000 9 N 9.796281 12.006442 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849845 0.000000 11 C 2.201876 1.317602 5.759337 11.722345 2.081982 12 C 2.438211 3.586493 3.289164 9.915043 3.465775 13 C 3.204472 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819164 2.464151 10.010020 5.716712 15 C 5.695417 6.888134 3.133922 10.287067 6.729207 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448882 8.093871 2.300771 7.744608 7.703615 18 C 5.726555 7.611439 1.376269 6.844332 7.031896 19 C 8.870119 11.088825 6.465763 1.159165 9.978342 20 C 6.204459 8.280985 2.455567 5.378260 7.499942 21 C 7.201133 9.237224 3.728506 4.819447 8.454392 22 C 7.945677 10.063147 4.866928 3.500989 9.153885 23 C 7.816414 10.028675 5.071022 2.586543 8.995771 24 C 6.908146 9.155890 4.228953 3.502545 8.103991 25 C 6.045057 8.246385 2.849688 4.821680 7.312703 26 C 3.639756 4.166815 4.413384 11.320062 4.272203 27 C 4.019931 4.535683 5.173059 11.537770 4.481434 28 C 4.987117 4.958794 6.515456 12.863236 5.143191 29 C 5.577333 5.074917 7.181752 13.920875 5.598579 30 C 5.306247 4.737851 6.659902 13.749201 5.426202 31 C 4.388571 4.271642 5.337408 12.510647 4.784029 32 H 2.094071 2.144407 6.871436 10.871488 1.077299 33 H 3.224688 2.146233 6.090832 12.475573 3.139757 34 H 3.477473 5.394074 1.976846 8.150307 4.720841 35 H 5.068264 5.872973 3.315121 10.915809 6.011625 36 H 7.335339 8.951970 3.340207 7.704440 8.568923 37 H 7.587666 9.486814 4.073720 5.620266 8.821122 38 H 8.809209 10.877748 5.824966 3.481229 9.984834 39 H 7.095780 9.354256 4.862769 3.484675 8.225664 40 H 5.515399 7.699880 2.492521 5.633741 6.776407 41 H 3.965587 4.901108 4.926606 10.764097 4.542950 42 H 6.489450 5.761343 8.250320 14.929338 6.365889 43 H 6.061429 5.212374 7.413746 14.637430 6.087091 44 H 3.281488 3.902383 3.765431 10.639985 4.106206 45 H 2.609652 4.194217 2.692465 8.935630 3.808058 46 H 5.622649 7.067049 2.926134 9.532343 6.707716 47 H 6.655166 7.842921 3.442541 10.482077 7.720819 48 H 5.889259 6.796278 4.133885 11.228926 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056493 4.643578 4.773655 3.904013 4.684178 18 C 6.702764 4.262982 4.240909 3.657028 4.327066 19 C 10.731233 8.840073 8.887357 8.883166 9.191957 20 C 7.543070 5.242813 5.253157 4.913390 5.438829 21 C 8.522838 6.303604 6.508259 6.130711 6.727512 22 C 9.478048 7.376854 7.568547 7.321242 7.830955 23 C 9.563559 7.551239 7.590094 7.509480 7.869102 24 C 8.703851 6.694746 6.549667 6.559680 6.806519 25 C 7.658384 5.494650 5.295507 5.201496 5.506282 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006160 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793192 4.696824 4.574577 29 C 4.606984 5.105487 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077284 2.825529 3.692163 4.707530 5.891260 34 H 4.685739 2.629677 1.919822 2.489250 3.020642 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922941 5.584492 5.823645 4.937168 5.689689 37 H 8.692410 6.476386 6.810643 6.305105 7.012929 38 H 10.300688 8.246703 8.533914 8.253618 8.808244 39 H 9.012289 7.143719 6.881413 7.027708 7.141082 40 H 7.121741 4.993714 4.564491 4.567913 4.731861 41 H 4.508338 3.890294 2.720842 3.782161 3.658524 42 H 5.430349 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397988 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190745 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746478 29 C 6.522131 8.910447 8.509876 12.909589 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559768 11.432966 7.716139 32 H 7.052049 8.484747 7.715489 10.082935 8.017573 33 H 5.477829 7.192271 7.023140 11.447406 8.015586 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571226 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675846 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815101 6.929821 42 H 7.579455 9.970218 9.581975 13.932382 10.590943 43 H 6.471761 8.679156 8.599749 13.561371 9.809292 44 H 3.046476 4.663569 4.600962 9.540962 5.745956 45 H 2.627850 3.925910 3.451817 7.858105 4.312733 46 H 2.745332 4.785574 4.143131 8.473774 5.016492 47 H 2.699557 4.527757 4.395854 9.378585 5.559722 48 H 3.427598 5.714358 5.376024 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895930 6.684619 27 C 8.710149 9.624326 9.379912 8.153308 7.059985 28 C 10.087058 11.005980 10.743991 9.499088 8.426180 29 C 10.820691 11.836538 11.702803 10.517665 9.367355 30 C 10.277187 11.386835 11.413552 10.326492 9.094325 31 C 8.920611 10.049476 10.131263 9.093683 7.833740 32 H 8.930934 9.494511 9.221124 8.336599 7.697474 33 H 8.978461 10.029732 10.220543 9.389439 8.261688 34 H 5.155882 6.033393 5.851863 4.713784 3.531431 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911770 4.236147 5.266601 5.286222 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292147 9.094452 8.717532 7.434479 6.438748 42 H 11.895445 12.902684 12.743284 11.538729 10.407955 43 H 10.986006 12.145939 12.257747 11.220838 9.958790 44 H 6.703888 7.875579 8.210827 7.454229 6.206394 45 H 5.301607 6.350082 6.570080 5.804494 4.638582 46 H 6.367066 7.341704 7.213379 6.059414 4.839705 47 H 6.751955 7.895608 8.041540 7.077684 5.777235 48 H 7.782838 8.869972 8.853377 7.735717 6.466096 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156707 5.741501 6.295226 6.289764 33 H 3.372147 4.275015 4.701504 4.417208 3.537025 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109768 37 H 8.321514 9.153148 10.512175 11.130688 10.464700 38 H 10.034530 10.649914 12.032392 12.830698 12.332754 39 H 8.115955 8.191278 9.489122 10.602122 10.550898 40 H 5.859816 6.114944 7.462992 8.459472 8.282742 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448593 48 H 2.664277 3.040381 3.797226 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917083 4.151684 0.000000 34 H 4.416984 5.363593 5.229075 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760223 9.330505 8.029694 5.263583 5.198599 37 H 9.090235 9.370148 9.046053 5.700969 6.825394 38 H 10.980980 10.308019 10.831908 7.061973 8.935435 39 H 9.390456 8.351608 9.764982 4.975110 8.040535 40 H 7.078912 7.175878 7.736662 2.709732 5.586508 41 H 3.358034 5.072424 4.971979 3.152419 4.414309 42 H 3.376654 6.981797 5.190649 6.903738 5.944638 43 H 2.129093 6.970851 3.771620 6.532973 4.526657 44 H 2.967606 5.151716 2.549496 3.531451 2.453364 45 H 4.131517 4.674172 3.711531 2.388719 3.253962 46 H 4.352685 7.436750 6.379482 2.562860 3.053879 47 H 4.501120 8.583176 6.690097 3.850246 2.510662 48 H 3.199862 7.605617 5.764086 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846352 10.143822 7.368295 5.441949 42 H 10.992157 12.208843 13.901582 11.584596 9.481024 43 H 9.604297 11.088596 13.058000 11.499198 9.193506 44 H 5.524509 6.708711 8.680310 7.995925 5.790356 45 H 4.823536 5.486629 7.197575 6.331418 4.286215 46 H 5.803048 6.808356 8.363356 6.282960 3.964104 47 H 5.430708 6.943155 8.821893 7.489549 5.120589 48 H 6.718806 8.075278 9.859764 7.988795 5.621819 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375709 6.438430 6.187961 4.650317 4.327082 47 H 4.724578 6.817897 6.074930 4.769784 4.903828 48 H 3.318897 5.105520 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458432608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060026895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1271 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3099 1662. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000123 0.000003345 0.000001041 2 9 0.000002141 0.000002983 0.000001300 3 9 -0.000001082 -0.000000836 -0.000000548 4 8 -0.000000564 -0.000000675 -0.000000363 5 7 0.000003101 -0.000000639 0.000000399 6 7 0.000002897 -0.000002340 0.000000016 7 7 0.000004734 -0.000001869 0.000000588 8 7 -0.000000899 0.000000686 -0.000000259 9 7 -0.000003059 -0.000005437 -0.000002374 10 6 0.000003984 -0.000002866 0.000000038 11 6 0.000004173 -0.000000430 0.000000834 12 6 0.000002005 0.000000395 0.000000571 13 6 0.000000257 0.000000549 0.000000145 14 6 -0.000000633 0.000002118 0.000000549 15 6 -0.000002354 0.000002408 0.000000174 16 6 -0.000000782 0.000002009 0.000000347 17 6 -0.000000614 0.000002274 0.000000495 18 6 -0.000001084 0.000000773 0.000000242 19 6 -0.000002452 -0.000004555 -0.000001728 20 6 -0.000001321 -0.000000587 -0.000000356 21 6 -0.000001061 -0.000000577 -0.000000406 22 6 -0.000001517 -0.000001809 -0.000000899 23 6 -0.000002219 -0.000003104 -0.000001489 24 6 -0.000002504 -0.000003121 -0.000001503 25 6 -0.000002116 -0.000001815 -0.000001068 26 6 0.000000448 0.000000889 0.000000238 27 6 -0.000000475 -0.000000081 -0.000000074 28 6 -0.000000278 0.000000020 0.000000122 29 6 0.000000499 0.000001370 0.000000421 30 6 0.000001259 0.000002327 0.000001029 31 6 0.000001165 0.000002060 0.000001039 32 1 0.000004199 -0.000004155 -0.000000263 33 1 0.000004448 0.000000706 0.000001235 34 1 -0.000000807 -0.000000771 -0.000000363 35 1 0.000000091 0.000003147 0.000000955 36 1 -0.000000256 0.000002627 0.000000678 37 1 -0.000000366 0.000000343 0.000000003 38 1 -0.000001147 -0.000001891 -0.000000782 39 1 -0.000003148 -0.000004072 -0.000001927 40 1 -0.000002411 -0.000001787 -0.000001129 41 1 -0.000001119 -0.000001020 -0.000000589 42 1 0.000000563 0.000001475 0.000000510 43 1 0.000002034 0.000003233 0.000001408 44 1 0.000002553 0.000001517 0.000001023 45 1 0.000001891 -0.000000060 0.000000469 46 1 -0.000002982 0.000001299 -0.000000296 47 1 -0.000002954 0.000003378 0.000000317 48 1 -0.000002359 0.000002564 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001876 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 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.50D-11 DEPred=-6.60D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.17761625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 -0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 -0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 -0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 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0.00000 2.12125 A78 2.07762 -0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 -0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 -0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13359 0.00000 0.00000 0.00000 0.00000 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11884 D5 1.22532 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87093 0.00000 0.00000 0.00001 0.00001 -0.87092 D7 -2.95283 -0.00000 0.00000 0.00001 0.00001 -2.95283 D8 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000019 0.000004 NO Predicted change in Energy=-3.329382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901344 8.099875 6.702100 2 9 0 -1.709381 11.024729 3.033164 3 9 0 2.316070 9.186784 -0.079986 4 8 0 1.179740 8.318090 4.482432 5 7 0 1.080701 11.283632 4.984209 6 7 0 2.361029 11.070266 5.349760 7 7 0 2.169838 13.016227 4.216801 8 7 0 -0.477955 7.325369 6.511303 9 7 0 3.571143 4.011267 12.033586 10 6 0 2.970050 12.136267 4.868216 11 6 0 0.988172 12.440473 4.307621 12 6 0 0.046251 10.312496 5.238147 13 6 0 0.063992 9.133630 4.235433 14 6 0 -1.255435 8.315252 4.392886 15 6 0 -1.255305 7.085035 3.484855 16 6 0 -1.424477 7.891940 5.821395 17 6 0 -2.169776 7.374181 8.069799 18 6 0 -0.875842 7.028307 7.794875 19 6 0 2.817520 4.523200 11.316900 20 6 0 0.070064 6.386975 8.713325 21 6 0 -0.202953 6.285399 10.081258 22 6 0 0.691547 5.673606 10.937466 23 6 0 1.888497 5.153206 10.435188 24 6 0 2.174729 5.253145 9.071224 25 6 0 1.270524 5.864645 8.222977 26 6 0 0.188454 9.632095 2.808213 27 6 0 1.219096 9.180648 1.990408 28 6 0 1.312095 9.638370 0.689198 29 6 0 0.412587 10.539313 0.150874 30 6 0 -0.617436 11.000281 0.958838 31 6 0 -0.707425 10.540668 2.257231 32 1 0 4.028780 12.286949 4.998447 33 1 0 0.053842 12.812385 3.921292 34 1 0 1.008407 7.866723 5.325730 35 1 0 -2.084544 8.968626 4.122033 36 1 0 -2.727042 7.230078 8.978996 37 1 0 -1.115694 6.699245 10.485776 38 1 0 0.474586 5.601440 11.993177 39 1 0 3.099613 4.850571 8.684528 40 1 0 1.485420 5.937059 7.167363 41 1 0 1.940674 8.479223 2.377263 42 1 0 0.521436 10.872225 -0.870351 43 1 0 -1.345858 11.710544 0.596860 44 1 0 -0.908410 10.830188 5.203833 45 1 0 0.195515 9.918152 6.240521 46 1 0 -0.401498 6.452381 3.719485 47 1 0 -2.168068 6.508978 3.625466 48 1 0 -1.191286 7.382875 2.439841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841140 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650784 4.215839 4.781374 0.000000 5 N 5.379976 3.414406 5.618629 3.009324 0.000000 6 N 6.192303 4.683688 5.747319 3.118040 1.348478 7 N 7.487597 4.518341 5.757465 4.808674 2.185639 8 N 2.551289 5.224856 7.397062 2.801743 4.519875 9 N 9.329231 12.572995 13.232529 9.015956 10.429924 10 C 7.357232 5.147816 5.797573 4.234680 2.076074 11 C 6.301005 3.302328 5.621468 4.130533 1.343359 12 C 3.965749 2.907141 5.890828 2.415276 1.441415 13 C 3.993283 2.857719 4.868010 1.403926 2.493366 14 C 2.843918 3.065318 5.789802 2.436823 3.823411 15 C 3.753666 3.991416 5.466275 2.906033 5.033210 16 C 1.732055 4.203542 7.105956 2.959116 4.298880 17 C 1.712432 6.237480 9.477728 4.997942 5.947291 18 C 2.538715 6.272166 8.767027 4.106243 5.462206 19 C 8.172784 11.462242 12.324346 7.987081 9.424593 20 C 3.975968 7.545821 9.497673 4.781322 6.237383 21 C 4.689600 8.625903 10.863443 6.114779 7.253275 22 C 6.060856 9.842609 11.677574 6.992788 8.189328 23 C 6.749917 10.109869 11.270380 6.778947 8.243047 24 C 6.283561 9.211713 9.961834 5.607219 7.366638 25 C 4.971298 7.901928 9.003831 4.474294 6.315938 26 C 5.201626 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614409 2.343058 2.637374 3.661221 28 C 7.501668 4.067615 1.342959 4.018617 4.605166 29 C 7.736379 3.611922 2.346460 4.927956 4.935739 30 C 6.827419 2.344306 3.601858 4.779091 4.378079 31 C 5.525180 1.356578 4.054270 3.667802 3.344518 32 H 8.274095 6.195323 6.191517 4.912753 3.114164 33 H 6.218824 2.663352 5.854305 4.667035 2.126339 34 H 4.151494 4.755547 5.716145 0.971719 3.434695 35 H 2.842294 2.356680 6.088510 3.347930 4.015144 36 H 2.443601 7.126565 10.551153 6.055229 6.847520 37 H 4.412087 8.637343 11.384208 6.627957 7.490527 38 H 6.755337 10.698767 12.728198 8.018025 9.043247 39 H 7.106299 9.653216 9.809862 5.776436 7.691076 40 H 4.913038 7.292650 7.985911 3.601611 5.789284 41 H 6.503327 4.498079 2.584499 2.244265 3.924338 42 H 8.760329 4.498581 2.585749 5.967349 5.895584 43 H 7.261571 2.556965 4.498578 5.743262 5.031826 44 H 3.697459 2.321897 6.404435 3.345359 2.051927 45 H 3.620736 3.891051 6.706748 2.572892 2.055823 46 H 4.226045 4.804994 5.412774 2.561889 5.209360 47 H 3.540384 4.577469 6.403789 3.900654 5.932791 48 H 4.648143 3.726064 4.680295 3.266278 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796294 12.006460 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849860 0.000000 11 C 2.201876 1.317602 5.759343 11.722363 2.081982 12 C 2.438211 3.586493 3.289170 9.915057 3.465775 13 C 3.204475 4.416955 2.956873 9.967443 4.226277 14 C 4.645914 5.819163 2.464149 10.010018 5.716714 15 C 5.695420 6.888134 3.133914 10.287053 6.729209 16 C 4.965304 6.461589 1.301107 8.866069 6.183423 17 C 6.448864 8.093857 2.300771 7.744608 7.703597 18 C 5.726548 7.611436 1.376269 6.844332 7.031890 19 C 8.870130 11.088841 6.465762 1.159165 9.978355 20 C 6.204458 8.280988 2.455567 5.378260 7.499942 21 C 7.201113 9.237209 3.728504 4.819447 8.454372 22 C 7.945663 10.063138 4.866927 3.500990 9.153871 23 C 7.816422 10.028688 5.071022 2.586543 8.995780 24 C 6.908176 9.155921 4.228953 3.502545 8.104022 25 C 6.045086 8.246413 2.849689 4.821680 7.312732 26 C 3.639763 4.166815 4.413384 11.320063 4.272209 27 C 4.019939 4.535681 5.173058 11.537767 4.481440 28 C 4.987126 4.958793 6.515455 12.863232 5.143200 29 C 5.577343 5.074918 7.181751 13.920873 5.598589 30 C 5.306256 4.737854 6.659902 13.749203 5.426211 31 C 4.388579 4.271645 5.337409 12.510650 4.784037 32 H 2.094071 2.144407 6.871439 10.871501 1.077299 33 H 3.224688 2.146233 6.090838 12.475593 3.139757 34 H 3.477477 5.394074 1.976846 8.150307 4.720844 35 H 5.068267 5.872974 3.315122 10.915809 6.011627 36 H 7.335316 8.951953 3.340207 7.704441 8.568901 37 H 7.587627 9.486781 4.073718 5.620266 8.821082 38 H 8.809184 10.877728 5.824965 3.481229 9.984807 39 H 7.095829 9.354304 4.862770 3.484675 8.225715 40 H 5.515450 7.699926 2.492522 5.633741 6.776458 41 H 3.965594 4.901103 4.926605 10.764091 4.542954 42 H 6.489461 5.761344 8.250320 14.929335 6.365899 43 H 6.061438 5.212379 7.413747 14.637434 6.087100 44 H 3.281488 3.902384 3.765438 10.640001 4.106206 45 H 2.609650 4.194217 2.692473 8.935646 3.808057 46 H 5.622652 7.067048 2.926124 9.532324 6.707718 47 H 6.655168 7.842920 3.442532 10.482061 7.720821 48 H 5.889263 6.796278 4.133878 11.228910 6.768195 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434317 1.547732 0.000000 14 C 4.696647 2.529394 1.560584 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891765 2.504517 1.499468 2.477727 17 C 7.056482 4.643567 4.773651 3.904013 4.684183 18 C 6.702763 4.262981 4.240908 3.657027 4.327064 19 C 10.731250 8.840086 8.887360 8.883164 9.191944 20 C 7.543076 5.242818 5.253158 4.913389 5.438822 21 C 8.522828 6.303597 6.508252 6.130709 6.727510 22 C 9.478044 7.376851 7.568542 7.321240 7.830949 23 C 9.563572 7.551249 7.590096 7.509478 7.869089 24 C 8.703879 6.694769 6.549676 6.559678 6.806502 25 C 7.658410 5.494673 5.295516 5.201495 5.506266 26 C 3.282493 2.527399 1.516877 2.515965 3.004963 27 C 4.006153 3.633794 2.525196 3.555857 3.570382 28 C 4.587995 4.769670 3.793192 4.696825 4.574578 29 C 4.606979 5.105487 4.333715 5.071825 5.082257 30 C 3.983276 4.384749 3.832076 4.405577 4.702850 31 C 3.269313 3.083173 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123003 6.638073 7.567855 33 H 1.077284 2.825529 3.692158 4.707527 5.891255 34 H 4.685738 2.629680 1.919823 2.489248 3.020637 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922928 5.584479 5.823639 4.937169 5.689695 37 H 8.692385 6.476365 6.810630 6.305102 7.012932 38 H 10.300676 8.246693 8.533906 8.253616 8.808241 39 H 9.012331 7.143752 6.881427 7.027706 7.141060 40 H 7.121782 4.993749 4.564509 4.567912 4.731838 41 H 4.508330 3.890294 2.720842 3.782161 3.658525 42 H 5.430344 6.152467 5.413039 6.115312 6.038827 43 H 4.444124 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135383 45 H 3.275135 1.087446 2.157117 2.843994 4.210122 46 H 6.175301 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815319 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016588 2.496445 3.708830 1.398606 22 C 5.964289 4.393477 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192230 5.725316 10.266965 6.739078 27 C 4.829669 7.190742 6.535532 10.546575 7.370380 28 C 6.072750 8.468958 7.879730 11.890304 8.746475 29 C 6.522131 8.910445 8.509875 12.909588 9.522332 30 C 5.827311 8.131674 7.910421 12.690192 9.049161 31 C 4.498132 6.778721 6.559768 11.432969 7.716140 32 H 7.052046 8.484727 7.715481 10.082946 8.017571 33 H 5.477828 7.192264 7.023142 11.447425 8.015594 34 H 2.482991 4.227689 3.217143 7.095503 3.813914 35 H 2.117256 4.258448 4.326150 9.775386 5.690978 36 H 3.479251 1.076081 2.206761 6.598117 2.933463 37 H 4.824347 2.720951 2.721536 4.571227 2.155254 38 H 6.851550 5.052540 4.635229 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029909 2.675846 4.581718 2.143747 41 H 4.850896 7.107875 6.276021 9.815095 6.929817 42 H 7.579454 9.970216 9.581974 13.932380 10.590941 43 H 6.471760 8.679153 8.599749 13.561375 9.809293 44 H 3.046475 4.663560 4.600963 9.540977 5.745963 45 H 2.627846 3.925895 3.451816 7.858120 4.312738 46 H 2.745331 4.785577 4.143126 8.473756 5.016481 47 H 2.699558 4.527767 4.395853 9.378569 5.559715 48 H 3.427598 5.714363 5.376022 10.151377 6.476065 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015657 9.055799 9.006739 7.895936 6.684626 27 C 8.710141 9.624318 9.379909 8.153311 7.059989 28 C 10.087050 11.005972 10.743987 9.499089 8.426183 29 C 10.820684 11.836532 11.702801 10.517669 9.367359 30 C 10.277182 11.386831 11.413553 10.326499 9.094332 31 C 8.920606 10.049473 10.131266 9.093691 7.833748 32 H 8.930909 9.494492 9.221131 8.336631 7.697503 33 H 8.978456 10.029732 10.220559 9.389466 8.261713 34 H 5.155873 6.033385 5.851862 4.713791 3.531439 35 H 6.800916 8.063124 8.378449 7.512703 6.140760 36 H 2.911773 4.236149 5.266601 5.286221 4.291446 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137188 1.079697 41 H 8.292138 9.094442 8.717526 7.434479 6.438750 42 H 11.895438 12.902678 12.743282 11.538732 10.407958 43 H 10.986002 12.145936 12.257749 11.220846 9.958798 44 H 6.703883 7.875579 8.210840 7.454252 6.206416 45 H 5.301597 6.350080 6.570093 5.804521 4.638609 46 H 6.367060 7.341695 7.213362 6.059391 4.839683 47 H 6.751956 7.895605 8.041526 7.077661 5.777213 48 H 7.782834 8.869965 8.853364 7.735699 6.466080 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156886 5.156717 5.741514 6.295240 6.289776 33 H 3.372137 4.275002 4.701490 4.417194 3.537015 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235218 8.259364 9.530753 9.937004 9.109765 37 H 8.321502 9.153135 10.512163 11.130677 10.464689 38 H 10.034522 10.649902 12.032380 12.830689 12.332747 39 H 8.115966 8.191286 9.489128 10.602129 10.550909 40 H 5.859830 6.114954 7.463000 8.459482 8.282754 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359918 3.613790 4.719065 5.486414 5.324584 47 H 3.996869 4.613471 5.525061 5.914066 5.448593 48 H 2.664277 3.040381 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744162 0.000000 33 H 2.917075 4.151683 0.000000 34 H 4.416984 5.363596 5.229074 0.000000 35 H 2.800939 7.010856 4.403122 3.497059 0.000000 36 H 7.760219 9.330480 8.029685 5.263577 5.198601 37 H 9.090224 9.370103 9.046035 5.700955 6.825393 38 H 10.980974 10.307987 10.831902 7.061963 8.935435 39 H 9.390469 8.351663 9.765021 4.975123 8.040537 40 H 7.078926 7.175931 7.736699 2.709753 5.586509 41 H 3.358034 5.072432 4.971967 3.152418 4.414309 42 H 3.376654 6.981811 5.190636 6.903738 5.944637 43 H 2.129093 6.970863 3.771612 6.532973 4.526656 44 H 2.967605 5.151716 2.549499 3.531454 2.453365 45 H 4.131517 4.674170 3.711533 2.388723 3.253961 46 H 4.352686 7.436753 6.379476 2.562854 3.053879 47 H 4.501119 8.583179 6.690093 3.850242 2.510662 48 H 3.199863 7.605623 5.764080 3.660753 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269055 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181126 8.846338 10.143809 7.368301 5.441959 42 H 10.992155 12.208832 13.901573 11.584603 9.481032 43 H 9.604293 11.088586 13.057994 11.499210 9.193518 44 H 5.524498 6.708694 8.680304 7.995956 5.790388 45 H 4.823519 5.486604 7.197565 6.331456 4.286257 46 H 5.803053 6.808356 8.363349 6.282931 3.964074 47 H 5.430720 6.943165 8.821895 7.489519 5.120557 48 H 6.718812 8.075279 9.859760 7.988773 5.621797 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710688 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375711 6.438433 6.187963 4.650317 4.327080 47 H 4.724579 6.817898 6.074930 4.769784 4.903826 48 H 3.318896 5.105521 4.706293 4.427600 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458856441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060450699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3102 1553. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000227 0.000003422 0.000000900 2 9 0.000001996 0.000003057 0.000001402 3 9 -0.000001106 -0.000000838 -0.000000501 4 8 -0.000000673 -0.000000718 -0.000000368 5 7 0.000003161 -0.000000836 0.000000351 6 7 0.000002859 -0.000002245 0.000000054 7 7 0.000004916 -0.000001700 0.000000481 8 7 -0.000001154 0.000000645 0.000000210 9 7 -0.000002944 -0.000005506 -0.000002250 10 6 0.000004005 -0.000003041 0.000000050 11 6 0.000004016 -0.000000323 0.000001029 12 6 0.000001917 0.000000279 0.000000572 13 6 0.000000419 0.000000719 0.000000267 14 6 -0.000000642 0.000002060 0.000000484 15 6 -0.000002293 0.000002358 0.000000161 16 6 -0.000000403 0.000001908 0.000000487 17 6 -0.000000240 0.000002149 0.000000537 18 6 -0.000000826 0.000000762 -0.000000122 19 6 -0.000002674 -0.000004411 -0.000001964 20 6 -0.000001345 -0.000000523 -0.000000639 21 6 -0.000000966 -0.000000644 -0.000000471 22 6 -0.000001300 -0.000001944 -0.000000849 23 6 -0.000002322 -0.000003049 -0.000001460 24 6 -0.000002565 -0.000003074 -0.000001433 25 6 -0.000002259 -0.000001746 -0.000000963 26 6 0.000000251 0.000000889 0.000000469 27 6 -0.000000375 -0.000000088 -0.000000249 28 6 -0.000000509 0.000000267 -0.000000042 29 6 0.000000534 0.000001273 0.000000568 30 6 0.000001479 0.000002233 0.000000852 31 6 0.000001366 0.000002005 0.000000843 32 1 0.000004198 -0.000004141 -0.000000290 33 1 0.000004391 0.000000692 0.000001212 34 1 -0.000000792 -0.000000745 -0.000000395 35 1 0.000000035 0.000003191 0.000000943 36 1 -0.000000337 0.000002644 0.000000730 37 1 -0.000000453 0.000000346 0.000000030 38 1 -0.000001148 -0.000001904 -0.000000873 39 1 -0.000003165 -0.000004037 -0.000001904 40 1 -0.000002412 -0.000001776 -0.000001029 41 1 -0.000001072 -0.000001088 -0.000000559 42 1 0.000000534 0.000001445 0.000000637 43 1 0.000002030 0.000003241 0.000001421 44 1 0.000002606 0.000001518 0.000001032 45 1 0.000001883 0.000000006 0.000000375 46 1 -0.000003022 0.000001324 -0.000000296 47 1 -0.000002993 0.000003354 0.000000317 48 1 -0.000002379 0.000002591 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005506 RMS 0.000001876 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 0.000000052 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= 7.23D-11 DEPred=-3.33D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.71873201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168204D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.428941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901372 8.099807 6.702074 2 9 0 -1.709358 11.024758 3.033196 3 9 0 2.316031 9.186776 -0.080013 4 8 0 1.179729 8.318051 4.482406 5 7 0 1.080740 11.283599 4.984204 6 7 0 2.361078 11.070202 5.349703 7 7 0 2.169876 13.016200 4.216808 8 7 0 -0.477956 7.325379 6.511306 9 7 0 3.571162 4.011362 12.033631 10 6 0 2.970098 12.136207 4.868167 11 6 0 0.988203 12.440463 4.307657 12 6 0 0.046283 10.312471 5.238152 13 6 0 0.063994 9.133614 4.235427 14 6 0 -1.255445 8.315258 4.392886 15 6 0 -1.255347 7.085051 3.484840 16 6 0 -1.424483 7.891931 5.821390 17 6 0 -2.169803 7.374118 8.069775 18 6 0 -0.875854 7.028287 7.794868 19 6 0 2.817534 4.523274 11.316935 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285331 10.081247 22 6 0 0.691503 5.673561 10.937464 23 6 0 1.888504 5.153255 10.435211 24 6 0 2.174780 5.253263 9.071262 25 6 0 1.270568 5.864739 8.223005 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219076 9.180636 1.990391 28 6 0 1.312071 9.638371 0.689186 29 6 0 0.412574 10.539336 0.150880 30 6 0 -0.617433 11.000313 0.958859 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028835 12.286869 4.998361 33 1 0 0.053865 12.812400 3.921371 34 1 0 1.008404 7.866696 5.325712 35 1 0 -2.084546 8.968648 4.122048 36 1 0 -2.727078 7.229994 8.978963 37 1 0 -1.115787 6.699101 10.485747 38 1 0 0.474506 5.601341 11.993165 39 1 0 3.099703 4.850761 8.684585 40 1 0 1.485500 5.937205 7.167402 41 1 0 1.940646 8.479194 2.377230 42 1 0 0.521419 10.872257 -0.870342 43 1 0 -1.345846 11.710593 0.596897 44 1 0 -0.908371 10.830176 5.203857 45 1 0 0.195558 9.918119 6.240521 46 1 0 -0.401547 6.452381 3.719449 47 1 0 -2.168118 6.509006 3.625456 48 1 0 -1.191340 7.382904 2.439829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841167 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650800 4.215839 4.781374 0.000000 5 N 5.380039 3.414393 5.618622 3.009332 0.000000 6 N 6.192377 4.683665 5.747273 3.118033 1.348478 7 N 7.487658 4.518322 5.757475 4.808694 2.185639 8 N 2.551289 5.224844 7.397070 2.801741 4.519854 9 N 9.329232 12.572965 13.232560 9.015959 10.429864 10 C 7.357303 5.147791 5.797537 4.234685 2.076073 11 C 6.301058 3.302319 5.621499 4.130558 1.343359 12 C 3.965806 2.907139 5.890826 2.415278 1.441416 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843914 3.065319 5.789802 2.436821 3.823411 15 C 3.753628 3.991415 5.466276 2.906033 5.033210 16 C 1.732056 4.203544 7.105958 2.959118 4.298888 17 C 1.712432 6.237492 9.477736 4.997958 5.947337 18 C 2.538716 6.272163 8.767038 4.106253 5.462213 19 C 8.172785 11.462215 12.324374 7.987085 9.424539 20 C 3.975968 7.545808 9.497689 4.781329 6.237367 21 C 4.689597 8.625908 10.863476 6.114811 7.253311 22 C 6.060854 9.842606 11.677610 6.992815 8.189343 23 C 6.749918 10.109846 11.270405 6.778952 8.243002 24 C 6.283564 9.211673 9.961843 5.607196 7.366541 25 C 4.971302 7.901890 9.003834 4.474268 6.315846 26 C 5.201641 2.364701 3.614795 2.347822 2.873778 27 C 6.351869 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605158 29 C 7.736387 3.611922 2.346460 4.927956 4.935726 30 C 6.827432 2.344307 3.601858 4.779091 4.378065 31 C 5.525198 1.356578 4.054270 3.667801 3.344505 32 H 8.274170 6.195293 6.191459 4.912753 3.114164 33 H 6.218863 2.663358 5.854368 4.667066 2.126339 34 H 4.151513 4.755545 5.716149 0.971719 3.434689 35 H 2.842292 2.356682 6.088512 3.347929 4.015139 36 H 2.443599 7.126579 10.551161 6.055249 6.847576 37 H 4.412082 8.637369 11.384252 6.628008 7.490615 38 H 6.755333 10.698773 12.728243 8.018064 9.043291 39 H 7.106303 9.653160 9.809860 5.776392 7.690932 40 H 4.913046 7.292597 7.985895 3.601545 5.789137 41 H 6.503334 4.498079 2.584498 2.244265 3.924340 42 H 8.760334 4.498581 2.585749 5.967349 5.895570 43 H 7.261586 2.556965 4.498578 5.743262 5.031810 44 H 3.697516 2.321898 6.404437 3.345359 2.051926 45 H 3.620810 3.891052 6.706744 2.572893 2.055824 46 H 4.226014 4.804991 5.412768 2.561887 5.209362 47 H 3.540323 4.577472 6.403792 3.900652 5.932791 48 H 4.648107 3.726060 4.680300 3.266281 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840779 6.682902 0.000000 9 N 9.796246 12.006392 7.607506 0.000000 10 C 1.318768 1.356102 6.142724 10.849805 0.000000 11 C 2.201876 1.317602 5.759321 11.722291 2.081982 12 C 2.438211 3.586494 3.289144 9.915003 3.465775 13 C 3.204463 4.416962 2.956865 9.967431 4.226271 14 C 4.645908 5.819165 2.464154 10.010027 5.716709 15 C 5.695409 6.888139 3.133942 10.287108 6.729203 16 C 4.965317 6.461597 1.301107 8.866072 6.183435 17 C 6.448931 8.093902 2.300771 7.744608 7.703659 18 C 5.726573 7.611444 1.376269 6.844333 7.031911 19 C 8.870089 11.088781 6.465765 1.159165 9.978308 20 C 6.204461 8.280973 2.455568 5.378261 7.499943 21 C 7.201181 9.237250 3.728509 4.819446 8.454438 22 C 7.945709 10.063158 4.866931 3.500989 9.153915 23 C 7.816392 10.028640 5.071024 2.586543 8.995746 24 C 6.908075 9.155815 4.228954 3.502546 8.103917 25 C 6.044991 8.246318 2.849688 4.821681 7.312636 26 C 3.639732 4.166818 4.413381 11.320059 4.272186 27 C 4.019901 4.535692 5.173062 11.537780 4.481414 28 C 4.987081 4.958798 6.515460 12.863249 5.143163 29 C 5.577297 5.074912 7.181753 13.920880 5.598546 30 C 5.306216 4.737839 6.659899 13.749194 5.426170 31 C 4.388545 4.271633 5.337403 12.510636 4.784005 32 H 2.094071 2.144406 6.871430 10.871454 1.077299 33 H 3.224688 2.146234 6.090812 12.475512 3.139757 34 H 3.477464 5.394078 1.976847 8.150308 4.720839 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335398 8.952009 3.340207 7.704441 8.568979 37 H 7.587757 9.486881 4.073725 5.620265 8.821212 38 H 8.809267 10.877782 5.824969 3.481227 9.984891 39 H 7.095665 9.354144 4.862769 3.484677 8.225544 40 H 5.515281 7.699775 2.492519 5.633741 6.776293 41 H 3.965562 4.901124 4.926612 10.764116 4.542937 42 H 6.489413 5.761336 8.250322 14.929345 6.365853 43 H 6.061398 5.212357 7.413742 14.637419 6.087057 44 H 3.281490 3.902380 3.765406 10.639937 4.106206 45 H 2.609660 4.194216 2.692443 8.935581 3.808063 46 H 5.622642 7.067058 2.926163 9.532399 6.707714 47 H 6.655160 7.842924 3.442563 10.482126 7.720815 48 H 5.889246 6.796282 4.133903 11.228970 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434331 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864383 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891770 2.504520 1.499468 2.477727 17 C 7.056514 4.643602 4.773667 3.904012 4.684167 18 C 6.702761 4.262980 4.240912 3.657030 4.327075 19 C 10.731184 8.840036 8.887349 8.883173 9.191996 20 C 7.543051 5.242796 5.253155 4.913394 5.438850 21 C 8.522850 6.303615 6.508272 6.130717 6.727523 22 C 9.478045 7.376852 7.568556 7.321248 7.830973 23 C 9.563518 7.551206 7.590087 7.509486 7.869136 24 C 8.703778 6.694686 6.549645 6.559685 6.806566 25 C 7.658318 5.494592 5.295483 5.201500 5.506326 26 C 3.282513 2.527398 1.516877 2.515965 3.004962 27 C 4.006182 3.633792 2.525196 3.555857 3.570382 28 C 4.588022 4.769668 3.793192 4.696825 4.574578 29 C 4.606997 5.105485 4.333715 5.071826 5.082257 30 C 3.983284 4.384746 3.832076 4.405578 4.702849 31 C 3.269320 3.083170 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122993 6.638066 7.567843 33 H 1.077285 2.825529 3.692180 4.707537 5.891275 34 H 4.685744 2.629669 1.919821 2.489254 3.020654 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922967 5.584520 5.823658 4.937166 5.689674 37 H 8.692457 6.476426 6.810671 6.305111 7.012927 38 H 10.300704 8.246716 8.533930 8.253625 8.808257 39 H 9.012187 7.143637 6.881378 7.027712 7.141139 40 H 7.121644 4.993626 4.564448 4.567916 4.731920 41 H 4.508364 3.890295 2.720843 3.782161 3.658526 42 H 5.430362 6.152464 5.413039 6.115313 6.038827 43 H 4.444124 5.043215 4.676256 5.093723 5.453811 44 H 2.644465 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.843999 4.210129 46 H 6.175316 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687292 3.498993 2.164362 1.088462 48 H 5.815333 4.236117 2.804465 2.165138 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257796 1.427379 2.791720 24 C 5.520773 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725320 10.266961 6.739079 27 C 4.829671 7.190752 6.535541 10.546588 7.370390 28 C 6.072751 8.468966 7.879738 11.890319 8.746485 29 C 6.522133 8.910453 8.509880 12.909594 9.522337 30 C 5.827313 8.131683 7.910423 12.690184 9.049160 31 C 4.498134 6.778732 6.559769 11.432956 7.716135 32 H 7.052059 8.484799 7.715511 10.082908 8.017582 33 H 5.477828 7.192277 7.023127 11.447350 8.015558 34 H 2.482997 4.227707 3.217155 7.095504 3.813922 35 H 2.117255 4.258444 4.326147 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666325 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396988 40 H 3.755091 4.029917 2.675848 4.581718 2.143747 41 H 4.850898 7.107886 6.276034 9.815119 6.929834 42 H 7.579456 9.970222 9.581980 13.932388 10.590948 43 H 6.471762 8.679161 8.599749 13.561361 9.809288 44 H 3.046474 4.663586 4.600952 9.540918 5.745932 45 H 2.627859 3.925945 3.451818 7.858059 4.312712 46 H 2.745335 4.785569 4.143148 8.473827 5.016524 47 H 2.699555 4.527736 4.395861 9.378630 5.559744 48 H 3.427597 5.714347 5.376033 10.151432 6.476093 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382405 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684604 27 C 8.710169 9.624345 9.379921 8.153304 7.059979 28 C 10.087078 11.006000 10.744001 9.499087 8.426177 29 C 10.820706 11.836552 11.702807 10.517659 9.367348 30 C 10.277196 11.386842 11.413547 10.326477 9.094311 31 C 8.920619 10.049480 10.131255 9.093663 7.833721 32 H 8.930993 9.494555 9.221107 8.336526 7.697410 33 H 8.978456 10.029714 10.220495 9.389367 8.261622 34 H 5.155903 6.033409 5.851865 4.713769 3.531412 35 H 6.800915 8.063122 8.378447 7.512700 6.140757 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126518 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137187 1.079696 41 H 8.292173 9.094478 8.717548 7.434481 6.438747 42 H 11.895460 12.902699 12.743290 11.538726 10.407950 43 H 10.986012 12.145941 12.257738 11.220820 9.958773 44 H 6.703886 7.875565 8.210787 7.454167 6.206335 45 H 5.301620 6.350079 6.570040 5.804421 4.638510 46 H 6.367087 7.341735 7.213427 6.059476 4.839764 47 H 6.751958 7.895623 8.041580 7.077744 5.777292 48 H 7.782850 8.869992 8.853413 7.735765 6.466139 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156855 5.156677 5.741459 6.295180 6.289723 33 H 3.372179 4.275057 4.701549 4.417250 3.537058 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937362 4.875457 4.947003 4.035573 36 H 7.235231 8.259375 9.530762 9.937012 9.109774 37 H 8.321540 9.153178 10.512203 11.130712 10.464721 38 H 10.034548 10.649940 12.032417 12.830718 12.332767 39 H 8.115928 8.191264 9.489112 10.602106 10.550874 40 H 5.859785 6.114922 7.462975 8.459454 8.282717 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159355 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359913 3.613784 4.719059 5.486408 5.324580 47 H 3.996870 4.613473 5.525064 5.914069 5.448596 48 H 2.664278 3.040385 3.797229 4.216027 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744122 0.000000 33 H 2.917110 4.151684 0.000000 34 H 4.416984 5.363590 5.229082 0.000000 35 H 2.800941 7.010844 4.403123 3.497062 0.000000 36 H 7.760230 9.330570 8.029703 5.263597 5.198595 37 H 9.090256 9.370255 9.046078 5.701002 6.825394 38 H 10.980991 10.308095 10.831905 7.061997 8.935434 39 H 9.390426 8.351481 9.764887 4.975080 8.040533 40 H 7.078881 7.175760 7.736575 2.709683 5.586507 41 H 3.358035 5.072401 4.972021 3.152423 4.414310 42 H 3.376654 6.981746 5.190691 6.903740 5.944639 43 H 2.129093 6.970809 3.771644 6.532973 4.526658 44 H 2.967607 5.151717 2.549485 3.531443 2.453361 45 H 4.131515 4.674179 3.711521 2.388709 3.253966 46 H 4.352682 7.436744 6.379500 2.562875 3.053879 47 H 4.501122 8.583170 6.690108 3.850257 2.510663 48 H 3.199862 7.605603 5.764107 3.660772 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300697 4.942762 4.289723 0.000000 40 H 4.764333 4.284693 4.941952 2.467358 0.000000 41 H 8.181139 8.846387 10.143855 7.368288 5.441931 42 H 10.992162 12.208867 13.901603 11.584584 9.481008 43 H 9.604302 11.088613 13.058008 11.499170 9.193480 44 H 5.524531 6.708738 8.680309 7.995845 5.790276 45 H 4.823576 5.486679 7.197590 6.331321 4.286109 46 H 5.803040 6.808363 8.363379 6.283034 3.964182 47 H 5.430681 6.943135 8.821897 7.489626 5.120670 48 H 6.718791 8.075277 9.859779 7.988854 5.621875 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181987 6.118773 1.767818 0.000000 46 H 3.375706 6.438428 6.187959 4.650315 4.327087 47 H 4.724580 6.817900 6.074934 4.769782 4.903833 48 H 3.318902 5.105522 4.706290 4.427596 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458187283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059781638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000020 -0.000027 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2554 454. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 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 -0.000000051 0.000003575 0.000001099 2 9 0.000002085 0.000002979 0.000001390 3 9 -0.000001226 -0.000000803 -0.000000439 4 8 -0.000000358 -0.000000804 -0.000000253 5 7 0.000002586 -0.000000758 0.000000900 6 7 0.000003059 -0.000002487 -0.000000289 7 7 0.000004573 -0.000001888 0.000000752 8 7 -0.000000973 0.000000655 -0.000000143 9 7 -0.000002951 -0.000005539 -0.000002314 10 6 0.000003976 -0.000002566 0.000000116 11 6 0.000004362 -0.000000808 0.000000224 12 6 0.000002073 0.000000638 0.000000615 13 6 0.000000079 0.000000676 0.000000427 14 6 -0.000000415 0.000002284 0.000000434 15 6 -0.000002443 0.000002310 0.000000130 16 6 -0.000000819 0.000001859 0.000000528 17 6 -0.000000452 0.000002177 0.000000582 18 6 -0.000000939 0.000000853 0.000000046 19 6 -0.000002734 -0.000004338 -0.000001944 20 6 -0.000001467 -0.000000533 -0.000000450 21 6 -0.000001004 -0.000000578 -0.000000297 22 6 -0.000001661 -0.000001744 -0.000000877 23 6 -0.000002016 -0.000003228 -0.000001313 24 6 -0.000002657 -0.000003015 -0.000001733 25 6 -0.000001938 -0.000001959 -0.000001069 26 6 0.000000466 0.000000852 0.000000294 27 6 -0.000000428 -0.000000199 0.000000034 28 6 -0.000000190 0.000000127 -0.000000361 29 6 0.000000564 0.000001292 0.000000547 30 6 0.000001219 0.000002333 0.000001170 31 6 0.000001176 0.000002113 0.000000680 32 1 0.000004222 -0.000004197 -0.000000226 33 1 0.000004569 0.000000873 0.000001298 34 1 -0.000000836 -0.000000708 -0.000000495 35 1 0.000000032 0.000003110 0.000000926 36 1 -0.000000292 0.000002539 0.000000717 37 1 -0.000000350 0.000000351 0.000000012 38 1 -0.000001171 -0.000001881 -0.000000778 39 1 -0.000003107 -0.000004085 -0.000001939 40 1 -0.000002406 -0.000001810 -0.000001065 41 1 -0.000001143 -0.000001003 -0.000000507 42 1 0.000000593 0.000001456 0.000000515 43 1 0.000002018 0.000003231 0.000001431 44 1 0.000002641 0.000001468 0.000001070 45 1 0.000001887 -0.000000125 0.000000374 46 1 -0.000002960 0.000001334 -0.000000299 47 1 -0.000002897 0.000003457 0.000000339 48 1 -0.000002296 0.000002514 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005539 RMS 0.000001880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000073 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= 1.09D-11 DEPred=-3.43D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-8.86823153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43467 0.56533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 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0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D98 -3.13378 0.00000 0.00000 0.00000 0.00000 -3.13378 D99 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000035 0.000004 NO Predicted change in Energy=-3.920078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099846 6.702090 2 9 0 -1.709371 11.024742 3.033178 3 9 0 2.316051 9.186778 -0.079998 4 8 0 1.179735 8.318074 4.482422 5 7 0 1.080718 11.283619 4.984207 6 7 0 2.361050 11.070239 5.349736 7 7 0 2.169856 13.016214 4.216802 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571151 4.011306 12.033605 10 6 0 2.970072 12.136241 4.868195 11 6 0 0.988187 12.440469 4.307634 12 6 0 0.046265 10.312486 5.238149 13 6 0 0.063993 9.133624 4.235431 14 6 0 -1.255440 8.315256 4.392887 15 6 0 -1.255323 7.085042 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169787 7.374154 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523231 11.316915 20 6 0 0.070062 6.386975 8.713326 21 6 0 -0.202976 6.285366 10.081253 22 6 0 0.691526 5.673583 10.937464 23 6 0 1.888500 5.153227 10.435198 24 6 0 2.174752 5.253199 9.071241 25 6 0 1.270545 5.864689 8.222990 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180642 1.990401 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000294 0.958846 31 6 0 -0.707422 10.540677 2.257238 32 1 0 4.028804 12.286915 4.998411 33 1 0 0.053854 12.812391 3.921323 34 1 0 1.008405 7.866713 5.325723 35 1 0 -2.084545 8.968636 4.122040 36 1 0 -2.727058 7.230041 8.978982 37 1 0 -1.115737 6.699177 10.485763 38 1 0 0.474548 5.601391 11.993171 39 1 0 3.099655 4.850659 8.684554 40 1 0 1.485458 5.937128 7.167381 41 1 0 1.940662 8.479210 2.377249 42 1 0 0.521428 10.872236 -0.870348 43 1 0 -1.345853 11.710565 0.596875 44 1 0 -0.908393 10.830185 5.203843 45 1 0 0.195534 9.918140 6.240521 46 1 0 -0.401519 6.452382 3.719470 47 1 0 -2.168089 6.508990 3.625463 48 1 0 -1.191310 7.382888 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380004 3.414400 5.618627 3.009327 0.000000 6 N 6.192335 4.683679 5.747301 3.118037 1.348478 7 N 7.487625 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519866 9 N 9.329232 12.572982 13.232542 9.015957 10.429899 10 C 7.357263 5.147806 5.797559 4.234681 2.076074 11 C 6.301029 3.302324 5.621481 4.130542 1.343359 12 C 3.965774 2.907140 5.890827 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237486 9.477731 4.997949 5.947312 18 C 2.538716 6.272166 8.767031 4.106248 5.462210 19 C 8.172784 11.462231 12.324357 7.987083 9.424570 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625907 10.863458 6.114794 7.253294 22 C 6.060854 9.842609 11.677590 6.992800 8.189337 23 C 6.749917 10.109860 11.270390 6.778949 8.243028 24 C 6.283562 9.211696 9.961837 5.607208 7.366595 25 C 4.971300 7.901911 9.003831 4.474282 6.315896 26 C 5.201633 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274128 6.195311 6.191495 4.912752 3.114164 33 H 6.218843 2.663354 5.854330 4.667047 2.126339 34 H 4.151502 4.755547 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055238 6.847545 37 H 4.412085 8.637357 11.384228 6.627981 7.490570 38 H 6.755335 10.698772 12.728219 8.018043 9.043270 39 H 7.106301 9.653190 9.809859 5.776415 7.691011 40 H 4.913042 7.292626 7.985902 3.601580 5.789217 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031820 44 H 3.697485 2.321897 6.404436 3.345359 2.051927 45 H 3.620768 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412769 2.561888 5.209360 47 H 3.540358 4.577471 6.403789 3.900653 5.932791 48 H 4.648127 3.726063 4.680296 3.266280 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796273 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722333 2.081982 12 C 2.438211 3.586493 3.289159 9.915034 3.465775 13 C 3.204470 4.416958 2.956869 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133926 10.287076 6.729206 16 C 4.965310 6.461593 1.301107 8.866070 6.183428 17 C 6.448893 8.093878 2.300771 7.744608 7.703625 18 C 5.726559 7.611441 1.376269 6.844332 7.031899 19 C 8.870113 11.088816 6.465763 1.159165 9.978335 20 C 6.204460 8.280982 2.455568 5.378260 7.499943 21 C 7.201145 9.237231 3.728506 4.819447 8.454404 22 C 7.945685 10.063150 4.866928 3.500989 9.153893 23 C 7.816409 10.028668 5.071023 2.586543 8.995766 24 C 6.908130 9.155873 4.228953 3.502546 8.103974 25 C 6.045043 8.246370 2.849688 4.821681 7.312688 26 C 3.639751 4.166816 4.413383 11.320061 4.272200 27 C 4.019925 4.535685 5.173060 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863239 5.143186 29 C 5.577325 5.074916 7.181752 13.920876 5.598572 30 C 5.306240 4.737848 6.659901 13.749199 5.426195 31 C 4.388565 4.271640 5.337407 12.510644 4.784024 32 H 2.094071 2.144406 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475560 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335352 8.951979 3.340207 7.704440 8.568935 37 H 7.587688 9.486830 4.073721 5.620266 8.821143 38 H 8.809223 10.877756 5.824967 3.481228 9.984848 39 H 7.095754 9.354231 4.862769 3.484676 8.225637 40 H 5.515372 7.699856 2.492520 5.633741 6.776381 41 H 3.965582 4.901111 4.926608 10.764101 4.542948 42 H 6.489442 5.761341 8.250320 14.929339 6.365881 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902382 3.765425 10.639975 4.106206 45 H 2.609654 4.194217 2.692460 8.935619 3.808059 46 H 5.622647 7.067051 2.926140 9.532355 6.707716 47 H 6.655164 7.842921 3.442545 10.482087 7.720818 48 H 5.889256 6.796279 4.133889 11.228935 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684175 18 C 6.702763 4.262982 4.240910 3.657028 4.327068 19 C 10.731223 8.840065 8.887355 8.883167 9.191965 20 C 7.543066 5.242810 5.253157 4.913391 5.438833 21 C 8.522841 6.303607 6.508262 6.130713 6.727514 22 C 9.478048 7.376854 7.568549 7.321244 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869109 24 C 8.703834 6.694732 6.549662 6.559680 6.806529 25 C 7.658369 5.494637 5.295501 5.201496 5.506291 26 C 3.282500 2.527399 1.516877 2.515965 3.004962 27 C 4.006165 3.633793 2.525196 3.555856 3.570381 28 C 4.588006 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629675 1.919822 2.489250 3.020644 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922947 5.584498 5.823647 4.937167 5.689685 37 H 8.692422 6.476396 6.810649 6.305106 7.012928 38 H 10.300693 8.246706 8.533918 8.253620 8.808246 39 H 9.012266 7.143700 6.881405 7.027708 7.141094 40 H 7.121718 4.993694 4.564481 4.567913 4.731873 41 H 4.508344 3.890294 2.720842 3.782161 3.658524 42 H 5.430351 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043217 4.676256 5.093722 5.453810 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739079 27 C 4.829670 7.190746 6.535535 10.546580 7.370384 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522132 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559769 11.432964 7.716138 32 H 7.052052 8.484758 7.715494 10.082930 8.017576 33 H 5.477829 7.192272 7.023137 11.447394 8.015580 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720946 2.721536 4.571226 2.155255 38 H 6.851550 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396988 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815105 6.929824 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046476 4.663573 4.600960 9.540953 5.745951 45 H 2.627852 3.925918 3.451818 7.858095 4.312728 46 H 2.745332 4.785573 4.143135 8.473785 5.016499 47 H 2.699557 4.527752 4.395855 9.378594 5.559726 48 H 3.427598 5.714355 5.376026 10.151400 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015667 9.055807 9.006738 7.895926 6.684616 27 C 8.710154 9.624330 9.379914 8.153307 7.059983 28 C 10.087063 11.005985 10.743993 9.499087 8.426179 29 C 10.820694 11.836541 11.702804 10.517664 9.367353 30 C 10.277189 11.386837 11.413551 10.326488 9.094322 31 C 8.920613 10.049477 10.131261 9.093679 7.833736 32 H 8.930948 9.494522 9.221120 8.336583 7.697460 33 H 8.978460 10.029728 10.220533 9.389423 8.261673 34 H 5.155886 6.033396 5.851863 4.713780 3.531426 35 H 6.800916 8.063123 8.378448 7.512701 6.140758 36 H 2.911768 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292153 9.094458 8.717535 7.434479 6.438747 42 H 11.895448 12.902688 12.743285 11.538728 10.407953 43 H 10.986007 12.145939 12.257745 11.220834 9.958786 44 H 6.703888 7.875576 8.210818 7.454215 6.206381 45 H 5.301610 6.350082 6.570072 5.804477 4.638566 46 H 6.367071 7.341711 7.213389 6.059428 4.839718 47 H 6.751955 7.895610 8.041548 7.077696 5.777247 48 H 7.782840 8.869976 8.853384 7.735727 6.466105 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156701 5.741492 6.295216 6.289755 33 H 3.372154 4.275024 4.701514 4.417217 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235224 8.259369 9.530757 9.937008 9.109769 37 H 8.321520 9.153155 10.512182 11.130694 10.464705 38 H 10.034535 10.649920 12.032398 12.830703 12.332757 39 H 8.115948 8.191275 9.489119 10.602118 10.550892 40 H 5.859809 6.114938 7.462987 8.459468 8.282736 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719061 5.486410 5.324582 47 H 3.996870 4.613471 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917089 4.151684 0.000000 34 H 4.416984 5.363593 5.229077 0.000000 35 H 2.800940 7.010851 4.403123 3.497060 0.000000 36 H 7.760224 9.330519 8.029696 5.263586 5.198598 37 H 9.090240 9.370174 9.046060 5.700976 6.825394 38 H 10.980983 10.308037 10.831908 7.061979 8.935435 39 H 9.390449 8.351579 9.764961 4.975103 8.040535 40 H 7.078905 7.175851 7.736642 2.709720 5.586508 41 H 3.358034 5.072420 4.971988 3.152420 4.414309 42 H 3.376654 6.981786 5.190658 6.903739 5.944638 43 H 2.129093 6.970842 3.771625 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674174 3.711529 2.388717 3.253963 46 H 4.352684 7.436749 6.379485 2.562863 3.053879 47 H 4.501120 8.583175 6.690099 3.850248 2.510663 48 H 3.199862 7.605615 5.764091 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269043 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846360 10.143830 7.368293 5.441945 42 H 10.992158 12.208848 13.901587 11.584593 9.481020 43 H 9.604298 11.088600 13.058002 11.499191 9.193500 44 H 5.524514 6.708718 8.680310 7.995907 5.790338 45 H 4.823545 5.486641 7.197579 6.331396 4.286191 46 H 5.803047 6.808357 8.363360 6.282976 3.964121 47 H 5.430702 6.943149 8.821893 7.489565 5.120607 48 H 6.718803 8.075277 9.859767 7.988808 5.621831 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438429 6.187960 4.650316 4.327083 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318898 5.105521 4.706291 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458432456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060026756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2914 2699. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003431 0.000001009 2 9 0.000002048 0.000003017 0.000001381 3 9 -0.000001151 -0.000000822 -0.000000483 4 8 -0.000000545 -0.000000711 -0.000000333 5 7 0.000003109 -0.000000755 0.000000564 6 7 0.000002904 -0.000002321 -0.000000117 7 7 0.000004798 -0.000001781 0.000000596 8 7 -0.000001030 0.000000696 -0.000000047 9 7 -0.000003000 -0.000005464 -0.000002318 10 6 0.000003943 -0.000002918 0.000000081 11 6 0.000004144 -0.000000470 0.000000766 12 6 0.000002054 0.000000431 0.000000567 13 6 0.000000258 0.000000559 0.000000258 14 6 -0.000000612 0.000002162 0.000000476 15 6 -0.000002367 0.000002377 0.000000171 16 6 -0.000000575 0.000001904 0.000000448 17 6 -0.000000511 0.000002205 0.000000584 18 6 -0.000000885 0.000000799 -0.000000060 19 6 -0.000002596 -0.000004464 -0.000001872 20 6 -0.000001381 -0.000000567 -0.000000435 21 6 -0.000001047 -0.000000595 -0.000000413 22 6 -0.000001470 -0.000001865 -0.000000873 23 6 -0.000002168 -0.000003134 -0.000001439 24 6 -0.000002540 -0.000003076 -0.000001504 25 6 -0.000002120 -0.000001810 -0.000001043 26 6 0.000000428 0.000000839 0.000000355 27 6 -0.000000400 -0.000000129 -0.000000146 28 6 -0.000000299 0.000000102 -0.000000045 29 6 0.000000528 0.000001315 0.000000510 30 6 0.000001315 0.000002324 0.000000961 31 6 0.000001194 0.000002100 0.000000869 32 1 0.000004200 -0.000004161 -0.000000269 33 1 0.000004416 0.000000767 0.000001229 34 1 -0.000000820 -0.000000742 -0.000000412 35 1 0.000000057 0.000003156 0.000000937 36 1 -0.000000298 0.000002605 0.000000702 37 1 -0.000000392 0.000000334 0.000000009 38 1 -0.000001164 -0.000001906 -0.000000797 39 1 -0.000003139 -0.000004046 -0.000001915 40 1 -0.000002408 -0.000001774 -0.000001079 41 1 -0.000001122 -0.000001036 -0.000000557 42 1 0.000000562 0.000001465 0.000000547 43 1 0.000002034 0.000003236 0.000001429 44 1 0.000002533 0.000001523 0.000001034 45 1 0.000001877 -0.000000069 0.000000439 46 1 -0.000002976 0.000001304 -0.000000294 47 1 -0.000002951 0.000003398 0.000000324 48 1 -0.000002347 0.000002567 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 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= -7.00D-11 DEPred=-3.92D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.92485565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66861 0.33139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 -0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 -0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 -0.00000 -0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 -0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 -0.00000 0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 -0.00000 0.00000 2.12089 A11 2.14983 -0.00000 -0.00000 0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 -0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 -0.00000 0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 -0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 -0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 0.00000 1.92732 A35 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A36 1.89906 0.00000 -0.00000 0.00000 0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A38 1.89457 0.00000 -0.00000 0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 0.00000 -0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 -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 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.453992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099835 6.702085 2 9 0 -1.709367 11.024748 3.033184 3 9 0 2.316044 9.186775 -0.080003 4 8 0 1.179733 8.318067 4.482417 5 7 0 1.080725 11.283612 4.984206 6 7 0 2.361060 11.070227 5.349725 7 7 0 2.169863 13.016209 4.216803 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571156 4.011325 12.033613 10 6 0 2.970081 12.136230 4.868186 11 6 0 0.988193 12.440466 4.307640 12 6 0 0.046271 10.312482 5.238150 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315257 4.392887 15 6 0 -1.255331 7.085045 3.484847 16 6 0 -1.424481 7.891936 5.821393 17 6 0 -2.169793 7.374143 8.069785 18 6 0 -0.875849 7.028295 7.794871 19 6 0 2.817529 4.523246 11.316921 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285351 10.081250 22 6 0 0.691517 5.673572 10.937463 23 6 0 1.888501 5.153236 10.435202 24 6 0 2.174763 5.253223 9.071248 25 6 0 1.270554 5.864709 8.222995 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638368 0.689190 29 6 0 0.412579 10.539325 0.150877 30 6 0 -0.617434 11.000300 0.958850 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028815 12.286900 4.998395 33 1 0 0.053858 12.812394 3.921337 34 1 0 1.008404 7.866707 5.325719 35 1 0 -2.084546 8.968641 4.122043 36 1 0 -2.727065 7.230026 8.978977 37 1 0 -1.115756 6.699146 10.485757 38 1 0 0.474532 5.601368 11.993168 39 1 0 3.099673 4.850698 8.684564 40 1 0 1.485474 5.937159 7.167389 41 1 0 1.940656 8.479204 2.377243 42 1 0 0.521425 10.872242 -0.870346 43 1 0 -1.345850 11.710574 0.596882 44 1 0 -0.908385 10.830183 5.203848 45 1 0 0.195542 9.918133 6.240521 46 1 0 -0.401528 6.452382 3.719464 47 1 0 -2.168099 6.508996 3.625462 48 1 0 -1.191320 7.382893 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841158 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380015 3.414397 5.618625 3.009328 0.000000 6 N 6.192349 4.683674 5.747292 3.118035 1.348478 7 N 7.487635 4.518329 5.757471 4.808685 2.185639 8 N 2.551289 5.224849 7.397067 2.801742 4.519862 9 N 9.329232 12.572976 13.232547 9.015957 10.429887 10 C 7.357276 5.147801 5.797553 4.234682 2.076074 11 C 6.301039 3.302321 5.621486 4.130546 1.343359 12 C 3.965785 2.907140 5.890827 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753643 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203544 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477733 4.997952 5.947320 18 C 2.538716 6.272165 8.767033 4.106249 5.462211 19 C 8.172784 11.462225 12.324361 7.987082 9.424560 20 C 3.975968 7.545814 9.497682 4.781326 6.237374 21 C 4.689598 8.625908 10.863464 6.114800 7.253302 22 C 6.060854 9.842609 11.677596 6.992806 8.189341 23 C 6.749917 10.109855 11.270394 6.778949 8.243020 24 C 6.283563 9.211687 9.961837 5.607203 7.366575 25 C 4.971301 7.901903 9.003831 4.474275 6.315878 26 C 5.201636 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935732 30 C 6.827428 2.344307 3.601858 4.779091 4.378070 31 C 5.525192 1.356578 4.054270 3.667802 3.344510 32 H 8.274142 6.195305 6.191485 4.912752 3.114164 33 H 6.218850 2.663354 5.854342 4.667053 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434691 35 H 2.842294 2.356682 6.088511 3.347930 4.015141 36 H 2.443600 7.126575 10.551158 6.055241 6.847556 37 H 4.412084 8.637363 11.384237 6.627991 7.490589 38 H 6.755334 10.698774 12.728227 8.018050 9.043280 39 H 7.106302 9.653178 9.809857 5.776405 7.690981 40 H 4.913044 7.292614 7.985897 3.601566 5.789186 41 H 6.503331 4.498079 2.584499 2.244265 3.924339 42 H 8.760332 4.498581 2.585749 5.967349 5.895576 43 H 7.261581 2.556965 4.498578 5.743262 5.031816 44 H 3.697495 2.321898 6.404437 3.345359 2.051927 45 H 3.620782 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804992 5.412768 2.561887 5.209360 47 H 3.540347 4.577471 6.403789 3.900652 5.932791 48 H 4.648121 3.726063 4.680296 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682909 0.000000 9 N 9.796264 12.006418 7.607504 0.000000 10 C 1.318768 1.356101 6.142729 10.849825 0.000000 11 C 2.201876 1.317602 5.759330 11.722319 2.081982 12 C 2.438211 3.586494 3.289155 9.915024 3.465775 13 C 3.204468 4.416959 2.956868 9.967435 4.226274 14 C 4.645910 5.819164 2.464152 10.010023 5.716711 15 C 5.695413 6.888136 3.133930 10.287085 6.729205 16 C 4.965312 6.461594 1.301107 8.866070 6.183431 17 C 6.448906 8.093886 2.300771 7.744608 7.703636 18 C 5.726564 7.611442 1.376269 6.844333 7.031904 19 C 8.870104 11.088804 6.465764 1.159165 9.978326 20 C 6.204461 8.280980 2.455568 5.378261 7.499943 21 C 7.201160 9.237240 3.728507 4.819447 8.454418 22 C 7.945695 10.063155 4.866929 3.500989 9.153902 23 C 7.816404 10.028659 5.071023 2.586543 8.995759 24 C 6.908109 9.155851 4.228953 3.502546 8.103953 25 C 6.045023 8.246350 2.849688 4.821681 7.312668 26 C 3.639745 4.166816 4.413382 11.320059 4.272195 27 C 4.019917 4.535687 5.173060 11.537774 4.481425 28 C 4.987100 4.958796 6.515458 12.863241 5.143179 29 C 5.577316 5.074914 7.181752 13.920876 5.598564 30 C 5.306232 4.737845 6.659901 13.749197 5.426187 31 C 4.388559 4.271637 5.337405 12.510641 4.784018 32 H 2.094071 2.144406 6.871434 10.871471 1.077299 33 H 3.224688 2.146233 6.090823 12.475544 3.139757 34 H 3.477470 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915808 6.011622 36 H 7.335367 8.951989 3.340207 7.704441 8.568950 37 H 7.587715 9.486852 4.073723 5.620265 8.821171 38 H 8.809241 10.877769 5.824968 3.481228 9.984866 39 H 7.095720 9.354197 4.862769 3.484676 8.225601 40 H 5.515337 7.699825 2.492519 5.633741 6.776347 41 H 3.965576 4.901115 4.926608 10.764104 4.542945 42 H 6.489433 5.761339 8.250321 14.929340 6.365872 43 H 6.061414 5.212365 7.413744 14.637424 6.087075 44 H 3.281489 3.902382 3.765419 10.639962 4.106206 45 H 2.609656 4.194217 2.692455 8.935606 3.808060 46 H 5.622645 7.067052 2.926147 9.532368 6.707715 47 H 6.655163 7.842922 3.442550 10.482099 7.720817 48 H 5.889253 6.796280 4.133893 11.228946 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056504 4.643590 4.773661 3.904013 4.684172 18 C 6.702763 4.262981 4.240911 3.657029 4.327070 19 C 10.731210 8.840055 8.887353 8.883169 9.191974 20 C 7.543062 5.242806 5.253156 4.913392 5.438838 21 C 8.522847 6.303612 6.508267 6.130714 6.727516 22 C 9.478050 7.376855 7.568552 7.321245 7.830962 23 C 9.563540 7.551223 7.590090 7.509482 7.869117 24 C 8.703814 6.694715 6.549655 6.559681 6.806541 25 C 7.658350 5.494620 5.295494 5.201497 5.506302 26 C 3.282503 2.527399 1.516877 2.515965 3.004962 27 C 4.006170 3.633793 2.525196 3.555856 3.570381 28 C 4.588010 4.769669 3.793192 4.696824 4.574577 29 C 4.606989 5.105486 4.333715 5.071826 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077285 2.825529 3.692171 4.707533 5.891267 34 H 4.685741 2.629674 1.919822 2.489251 3.020646 35 H 4.640015 2.755355 2.157844 1.089807 2.154425 36 H 7.922955 5.584506 5.823651 4.937167 5.689682 37 H 8.692439 6.476409 6.810658 6.305109 7.012927 38 H 10.300701 8.246712 8.533923 8.253622 8.808249 39 H 9.012236 7.143677 6.881394 7.027709 7.141109 40 H 7.121690 4.993668 4.564468 4.567913 4.731889 41 H 4.508350 3.890295 2.720842 3.782160 3.658524 42 H 5.430353 6.152465 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135382 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175308 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535537 10.546582 7.370385 28 C 6.072750 8.468963 7.879735 11.890312 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522334 30 C 5.827313 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716137 32 H 7.052055 8.484772 7.715500 10.082922 8.017578 33 H 5.477829 7.192275 7.023135 11.447380 8.015574 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396988 40 H 3.755090 4.029915 2.675848 4.581718 2.143747 41 H 4.850897 7.107881 6.276028 9.815108 6.929826 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561366 9.809290 44 H 3.046475 4.663578 4.600958 9.540941 5.745945 45 H 2.627855 3.925927 3.451818 7.858083 4.312724 46 H 2.745333 4.785571 4.143138 8.473798 5.016506 47 H 2.699556 4.527747 4.395856 9.378605 5.559731 48 H 3.427598 5.714353 5.376028 10.151410 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710159 9.624335 9.379916 8.153304 7.059980 28 C 10.087068 11.005990 10.743995 9.499085 8.426177 29 C 10.820699 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386839 11.413549 10.326483 9.094317 31 C 8.920616 10.049479 10.131259 9.093672 7.833729 32 H 8.930966 9.494535 9.221116 8.336561 7.697441 33 H 8.978462 10.029726 10.220521 9.389403 8.261655 34 H 5.155892 6.033401 5.851863 4.713775 3.531420 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236144 5.266602 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292160 9.094465 8.717539 7.434478 6.438745 42 H 11.895453 12.902692 12.743286 11.538726 10.407951 43 H 10.986010 12.145941 12.257742 11.220828 9.958781 44 H 6.703889 7.875574 8.210808 7.454198 6.206364 45 H 5.301616 6.350083 6.570061 5.804457 4.638546 46 H 6.367074 7.341717 7.213400 6.059443 4.839732 47 H 6.751954 7.895613 8.041557 7.077712 5.777261 48 H 7.782842 8.869980 8.853393 7.735739 6.466116 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156694 5.741482 6.295205 6.289745 33 H 3.372162 4.275034 4.701525 4.417226 3.537039 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035572 36 H 7.235226 8.259371 9.530759 9.937009 9.109771 37 H 8.321529 9.153164 10.512190 11.130702 10.464712 38 H 10.034540 10.649927 12.032405 12.830709 12.332762 39 H 8.115939 8.191269 9.489114 10.602111 10.550884 40 H 5.859798 6.114930 7.462981 8.459461 8.282728 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613785 4.719060 5.486410 5.324581 47 H 3.996870 4.613471 5.525061 5.914067 5.448595 48 H 2.664277 3.040383 3.797227 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744139 0.000000 33 H 2.917095 4.151684 0.000000 34 H 4.416984 5.363593 5.229079 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760227 9.330536 8.029700 5.263590 5.198598 37 H 9.090247 9.370205 9.046071 5.700986 6.825395 38 H 10.980987 10.308060 10.831911 7.061986 8.935436 39 H 9.390439 8.351541 9.764933 4.975094 8.040534 40 H 7.078895 7.175816 7.736617 2.709705 5.586507 41 H 3.358034 5.072415 4.971998 3.152421 4.414309 42 H 3.376654 6.981773 5.190668 6.903739 5.944638 43 H 2.129093 6.970831 3.771630 6.532973 4.526657 44 H 2.967607 5.151716 2.549492 3.531448 2.453363 45 H 4.131516 4.674175 3.711527 2.388714 3.253965 46 H 4.352683 7.436747 6.379489 2.562865 3.053879 47 H 4.501121 8.583173 6.690102 3.850250 2.510663 48 H 3.199863 7.605611 5.764096 3.660764 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300695 4.942763 4.289724 0.000000 40 H 4.764330 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846370 10.143838 7.368288 5.441937 42 H 10.992160 12.208856 13.901593 11.584587 9.481014 43 H 9.604300 11.088607 13.058006 11.499182 9.193491 44 H 5.524520 6.708728 8.680312 7.995884 5.790314 45 H 4.823556 5.486657 7.197585 6.331368 4.286160 46 H 5.803044 6.808357 8.363365 6.282995 3.964141 47 H 5.430695 6.943143 8.821892 7.489586 5.120629 48 H 6.718799 8.075276 9.859770 7.988822 5.621845 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438429 6.187960 4.650316 4.327084 47 H 4.724578 6.817899 6.074933 4.769784 4.903830 48 H 3.318898 5.105521 4.706291 4.427598 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458599305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060193609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000049 0.000003440 0.000001007 2 9 0.000002088 0.000002990 0.000001348 3 9 -0.000001129 -0.000000827 -0.000000500 4 8 -0.000000546 -0.000000740 -0.000000322 5 7 0.000002909 -0.000000733 0.000000525 6 7 0.000002903 -0.000002356 -0.000000025 7 7 0.000004736 -0.000001814 0.000000573 8 7 -0.000001012 0.000000648 -0.000000053 9 7 -0.000002997 -0.000005488 -0.000002321 10 6 0.000004010 -0.000002802 0.000000040 11 6 0.000004210 -0.000000529 0.000000759 12 6 0.000002043 0.000000438 0.000000573 13 6 0.000000244 0.000000652 0.000000255 14 6 -0.000000586 0.000002156 0.000000476 15 6 -0.000002368 0.000002358 0.000000156 16 6 -0.000000670 0.000001958 0.000000414 17 6 -0.000000428 0.000002220 0.000000557 18 6 -0.000000930 0.000000772 0.000000059 19 6 -0.000002483 -0.000004525 -0.000001759 20 6 -0.000001382 -0.000000554 -0.000000463 21 6 -0.000001017 -0.000000574 -0.000000449 22 6 -0.000001577 -0.000001790 -0.000000832 23 6 -0.000002242 -0.000003100 -0.000001445 24 6 -0.000002552 -0.000003071 -0.000001671 25 6 -0.000002165 -0.000001812 -0.000001038 26 6 0.000000364 0.000000888 0.000000320 27 6 -0.000000459 -0.000000107 -0.000000065 28 6 -0.000000299 0.000000131 -0.000000105 29 6 0.000000502 0.000001327 0.000000514 30 6 0.000001298 0.000002292 0.000001051 31 6 0.000001262 0.000002043 0.000000858 32 1 0.000004208 -0.000004166 -0.000000252 33 1 0.000004481 0.000000747 0.000001242 34 1 -0.000000805 -0.000000740 -0.000000421 35 1 0.000000068 0.000003133 0.000000950 36 1 -0.000000287 0.000002600 0.000000699 37 1 -0.000000373 0.000000356 0.000000016 38 1 -0.000001138 -0.000001894 -0.000000792 39 1 -0.000003126 -0.000004089 -0.000001914 40 1 -0.000002413 -0.000001802 -0.000001072 41 1 -0.000001098 -0.000001046 -0.000000549 42 1 0.000000567 0.000001458 0.000000547 43 1 0.000002033 0.000003231 0.000001415 44 1 0.000002596 0.000001503 0.000001047 45 1 0.000001879 -0.000000053 0.000000410 46 1 -0.000002985 0.000001309 -0.000000299 47 1 -0.000002948 0.000003401 0.000000323 48 1 -0.000002342 0.000002558 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005488 RMS 0.000001875 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 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= 6.96D-11 DEPred=-7.45D-12 R=-9.33D+00 Trust test=-9.33D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.79515198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 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 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.395522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901344 8.099875 6.702101 2 9 0 -1.709382 11.024730 3.033164 3 9 0 2.316068 9.186781 -0.079987 4 8 0 1.179740 8.318091 4.482433 5 7 0 1.080701 11.283633 4.984209 6 7 0 2.361029 11.070266 5.349761 7 7 0 2.169840 13.016226 4.216800 8 7 0 -0.477955 7.325370 6.511303 9 7 0 3.571144 4.011266 12.033585 10 6 0 2.970051 12.136267 4.868217 11 6 0 0.988174 12.440473 4.307619 12 6 0 0.046250 10.312497 5.238147 13 6 0 0.063992 9.133631 4.235434 14 6 0 -1.255435 8.315253 4.392887 15 6 0 -1.255304 7.085035 3.484856 16 6 0 -1.424477 7.891941 5.821395 17 6 0 -2.169776 7.374180 8.069799 18 6 0 -0.875842 7.028307 7.794875 19 6 0 2.817520 4.523200 11.316900 20 6 0 0.070064 6.386974 8.713324 21 6 0 -0.202954 6.285397 10.081258 22 6 0 0.691546 5.673603 10.937465 23 6 0 1.888497 5.153206 10.435187 24 6 0 2.174730 5.253147 9.071224 25 6 0 1.270525 5.864647 8.222977 26 6 0 0.188454 9.632096 2.808213 27 6 0 1.219095 9.180648 1.990408 28 6 0 1.312094 9.638368 0.689197 29 6 0 0.412587 10.539311 0.150873 30 6 0 -0.617437 11.000280 0.958837 31 6 0 -0.707426 10.540668 2.257230 32 1 0 4.028780 12.286950 4.998449 33 1 0 0.053844 12.812385 3.921288 34 1 0 1.008406 7.866725 5.325731 35 1 0 -2.084544 8.968626 4.122033 36 1 0 -2.727042 7.230077 8.978996 37 1 0 -1.115697 6.699241 10.485775 38 1 0 0.474583 5.601435 11.993176 39 1 0 3.099615 4.850575 8.684528 40 1 0 1.485422 5.937063 7.167364 41 1 0 1.940674 8.479223 2.377264 42 1 0 0.521435 10.872222 -0.870351 43 1 0 -1.345859 11.710543 0.596860 44 1 0 -0.908409 10.830190 5.203833 45 1 0 0.195515 9.918154 6.240521 46 1 0 -0.401497 6.452382 3.719487 47 1 0 -2.168067 6.508978 3.625467 48 1 0 -1.191285 7.382875 2.439842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841141 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650784 4.215839 4.781374 0.000000 5 N 5.379976 3.414406 5.618630 3.009323 0.000000 6 N 6.192303 4.683689 5.747321 3.118039 1.348478 7 N 7.487598 4.518341 5.757465 4.808672 2.185640 8 N 2.551289 5.224856 7.397062 2.801743 4.519875 9 N 9.329231 12.572995 13.232528 9.015956 10.429925 10 C 7.357232 5.147818 5.797576 4.234679 2.076074 11 C 6.301006 3.302328 5.621467 4.130531 1.343359 12 C 3.965749 2.907141 5.890828 2.415276 1.441415 13 C 3.993284 2.857719 4.868010 1.403926 2.493365 14 C 2.843919 3.065318 5.789801 2.436823 3.823411 15 C 3.753666 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203542 7.105955 2.959117 4.298880 17 C 1.712432 6.237481 9.477728 4.997942 5.947292 18 C 2.538715 6.272167 8.767026 4.106243 5.462207 19 C 8.172784 11.462243 12.324345 7.987081 9.424594 20 C 3.975968 7.545822 9.497672 4.781321 6.237383 21 C 4.689599 8.625904 10.863443 6.114779 7.253278 22 C 6.060855 9.842611 11.677574 6.992788 8.189330 23 C 6.749917 10.109870 11.270379 6.778947 8.243047 24 C 6.283561 9.211713 9.961833 5.607218 7.366637 25 C 4.971298 7.901927 9.003830 4.474293 6.315937 26 C 5.201626 2.364701 3.614795 2.347822 2.873785 27 C 6.351861 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018618 4.605167 29 C 7.736379 3.611921 2.346460 4.927956 4.935740 30 C 6.827420 2.344306 3.601858 4.779091 4.378080 31 C 5.525181 1.356578 4.054270 3.667802 3.344519 32 H 8.274095 6.195325 6.191521 4.912752 3.114164 33 H 6.218827 2.663352 5.854303 4.667034 2.126339 34 H 4.151494 4.755547 5.716145 0.971719 3.434694 35 H 2.842295 2.356681 6.088510 3.347930 4.015144 36 H 2.443601 7.126566 10.551153 6.055229 6.847521 37 H 4.412087 8.637345 11.384208 6.627958 7.490530 38 H 6.755336 10.698769 12.728199 8.018025 9.043250 39 H 7.106299 9.653215 9.809860 5.776434 7.691074 40 H 4.913039 7.292649 7.985909 3.601610 5.789281 41 H 6.503327 4.498079 2.584500 2.244264 3.924338 42 H 8.760329 4.498581 2.585748 5.967349 5.895584 43 H 7.261572 2.556964 4.498578 5.743262 5.031827 44 H 3.697460 2.321897 6.404436 3.345359 2.051927 45 H 3.620736 3.891051 6.706748 2.572892 2.055823 46 H 4.226045 4.804994 5.412772 2.561888 5.209359 47 H 3.540385 4.577470 6.403787 3.900653 5.932790 48 H 4.648144 3.726065 4.680293 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840791 6.682919 0.000000 9 N 9.796294 12.006461 7.607502 0.000000 10 C 1.318768 1.356101 6.142736 10.849860 0.000000 11 C 2.201876 1.317602 5.759343 11.722364 2.081982 12 C 2.438211 3.586493 3.289171 9.915058 3.465775 13 C 3.204476 4.416954 2.956873 9.967443 4.226277 14 C 4.645914 5.819163 2.464149 10.010017 5.716714 15 C 5.695420 6.888133 3.133913 10.287051 6.729209 16 C 4.965304 6.461589 1.301107 8.866069 6.183424 17 C 6.448864 8.093859 2.300771 7.744608 7.703598 18 C 5.726548 7.611437 1.376269 6.844332 7.031890 19 C 8.870130 11.088842 6.465762 1.159165 9.978355 20 C 6.204458 8.280988 2.455567 5.378260 7.499942 21 C 7.201114 9.237212 3.728504 4.819447 8.454374 22 C 7.945664 10.063141 4.866927 3.500990 9.153872 23 C 7.816422 10.028688 5.071021 2.586543 8.995780 24 C 6.908174 9.155919 4.228953 3.502546 8.104020 25 C 6.045084 8.246412 2.849688 4.821680 7.312730 26 C 3.639765 4.166815 4.413384 11.320063 4.272210 27 C 4.019941 4.535680 5.173058 11.537766 4.481442 28 C 4.987129 4.958793 6.515455 12.863232 5.143202 29 C 5.577345 5.074919 7.181751 13.920873 5.598591 30 C 5.306258 4.737855 6.659902 13.749203 5.426213 31 C 4.388580 4.271645 5.337409 12.510650 4.784038 32 H 2.094071 2.144407 6.871438 10.871500 1.077299 33 H 3.224688 2.146233 6.090839 12.475595 3.139757 34 H 3.477477 5.394073 1.976846 8.150306 4.720843 35 H 5.068267 5.872974 3.315122 10.915809 6.011628 36 H 7.335317 8.951955 3.340207 7.704440 8.568902 37 H 7.587630 9.486786 4.073718 5.620267 8.821085 38 H 8.809186 10.877732 5.824965 3.481229 9.984810 39 H 7.095826 9.354301 4.862770 3.484675 8.225711 40 H 5.515446 7.699923 2.492522 5.633741 6.776454 41 H 3.965595 4.901102 4.926604 10.764090 4.542955 42 H 6.489463 5.761345 8.250319 14.929335 6.365901 43 H 6.061439 5.212380 7.413747 14.637434 6.087102 44 H 3.281487 3.902385 3.765439 10.640002 4.106206 45 H 2.609649 4.194217 2.692473 8.935647 3.808056 46 H 5.622651 7.067046 2.926123 9.532322 6.707717 47 H 6.655168 7.842920 3.442531 10.482059 7.720820 48 H 5.889263 6.796277 4.133877 11.228909 6.768195 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696646 2.529394 1.560583 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477727 17 C 7.056484 4.643569 4.773651 3.904013 4.684182 18 C 6.702765 4.262982 4.240908 3.657027 4.327063 19 C 10.731251 8.840087 8.887360 8.883164 9.191942 20 C 7.543077 5.242819 5.253158 4.913389 5.438821 21 C 8.522831 6.303599 6.508253 6.130709 6.727508 22 C 9.478047 7.376853 7.568543 7.321240 7.830947 23 C 9.563573 7.551250 7.590096 7.509477 7.869088 24 C 8.703878 6.694768 6.549675 6.559677 6.806501 25 C 7.658409 5.494672 5.295515 5.201494 5.506265 26 C 3.282491 2.527400 1.516877 2.515965 3.004963 27 C 4.006151 3.633794 2.525196 3.555856 3.570381 28 C 4.587994 4.769670 3.793193 4.696824 4.574577 29 C 4.606978 5.105487 4.333715 5.071825 5.082256 30 C 3.983275 4.384749 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123003 6.638073 7.567855 33 H 1.077284 2.825530 3.692157 4.707527 5.891255 34 H 4.685737 2.629680 1.919823 2.489248 3.020636 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922930 5.584480 5.823639 4.937169 5.689694 37 H 8.692389 6.476368 6.810631 6.305102 7.012930 38 H 10.300680 8.246696 8.533907 8.253616 8.808240 39 H 9.012329 7.143751 6.881426 7.027706 7.141059 40 H 7.121779 4.993748 4.564508 4.567911 4.731837 41 H 4.508328 3.890294 2.720842 3.782160 3.658524 42 H 5.430343 6.152467 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453811 44 H 2.644473 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843993 4.210122 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753504 4.687291 3.498993 2.164362 1.088462 48 H 5.815318 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716445 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713759 3.016588 2.496445 3.708830 1.398606 22 C 5.964289 4.393476 3.764013 2.446869 2.417010 23 C 6.305834 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937243 3.753165 2.447256 2.417287 25 C 4.140115 3.760030 2.478763 3.710126 1.397989 26 C 3.835225 6.192230 5.725316 10.266965 6.739078 27 C 4.829669 7.190742 6.535531 10.546575 7.370379 28 C 6.072749 8.468958 7.879730 11.890304 8.746475 29 C 6.522131 8.910445 8.509874 12.909588 9.522331 30 C 5.827311 8.131675 7.910421 12.690192 9.049161 31 C 4.498132 6.778722 6.559768 11.432969 7.716140 32 H 7.052046 8.484727 7.715481 10.082945 8.017571 33 H 5.477829 7.192267 7.023144 11.447427 8.015596 34 H 2.482990 4.227689 3.217143 7.095503 3.813914 35 H 2.117256 4.258448 4.326150 9.775386 5.690977 36 H 3.479251 1.076081 2.206761 6.598117 2.933463 37 H 4.824347 2.720950 2.721536 4.571227 2.155254 38 H 6.851549 5.052539 4.635228 2.666326 3.396783 39 H 6.157504 5.874773 4.619335 2.667608 3.396989 40 H 3.755089 4.029909 2.675846 4.581718 2.143747 41 H 4.850895 7.107874 6.276021 9.815094 6.929816 42 H 7.579454 9.970216 9.581974 13.932379 10.590941 43 H 6.471760 8.679154 8.599749 13.561375 9.809293 44 H 3.046476 4.663562 4.600965 9.540978 5.745964 45 H 2.627847 3.925896 3.451817 7.858121 4.312740 46 H 2.745330 4.785576 4.143125 8.473754 5.016479 47 H 2.699558 4.527766 4.395851 9.378568 5.559713 48 H 3.427598 5.714362 5.376021 10.151375 6.476064 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015658 9.055799 9.006739 7.895935 6.684626 27 C 8.710141 9.624318 9.379908 8.153309 7.059987 28 C 10.087050 11.005973 10.743986 9.499088 8.426182 29 C 10.820684 11.836532 11.702801 10.517668 9.367358 30 C 10.277182 11.386832 11.413553 10.326498 9.094331 31 C 8.920607 10.049473 10.131266 9.093691 7.833747 32 H 8.930910 9.494493 9.221130 8.336629 7.697501 33 H 8.978460 10.029736 10.220561 9.389466 8.261713 34 H 5.155873 6.033386 5.851862 4.713790 3.531438 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911772 4.236148 5.266600 5.286220 4.291445 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862193 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292137 9.094442 8.717525 7.434477 6.438748 42 H 11.895438 12.902678 12.743281 11.538731 10.407957 43 H 10.986002 12.145937 12.257749 11.220845 9.958797 44 H 6.703886 7.875581 8.210841 7.454252 6.206416 45 H 5.301600 6.350082 6.570095 5.804521 4.638609 46 H 6.367058 7.341692 7.213360 6.059389 4.839682 47 H 6.751954 7.895603 8.041524 7.077659 5.777212 48 H 7.782833 8.869964 8.853362 7.735698 6.466079 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156888 5.156719 5.741517 6.295243 6.289779 33 H 3.372136 4.275000 4.701488 4.417192 3.537013 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947001 4.035571 36 H 7.235218 8.259364 9.530753 9.937004 9.109765 37 H 8.321503 9.153136 10.512163 11.130678 10.464691 38 H 10.034523 10.649903 12.032381 12.830690 12.332748 39 H 8.115965 8.191284 9.489126 10.602128 10.550908 40 H 5.859829 6.114953 7.462999 8.459480 8.282753 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359917 3.613788 4.719063 5.486413 5.324584 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040380 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744164 0.000000 33 H 2.917074 4.151683 0.000000 34 H 4.416984 5.363596 5.229073 0.000000 35 H 2.800939 7.010857 4.403123 3.497059 0.000000 36 H 7.760220 9.330480 8.029689 5.263577 5.198601 37 H 9.090226 9.370106 9.046041 5.700955 6.825393 38 H 10.980975 10.307989 10.831906 7.061964 8.935436 39 H 9.390468 8.351659 9.765019 4.975121 8.040536 40 H 7.078925 7.175927 7.736697 2.709751 5.586509 41 H 3.358034 5.072434 4.971965 3.152418 4.414308 42 H 3.376654 6.981815 5.190634 6.903738 5.944637 43 H 2.129093 6.970866 3.771611 6.532973 4.526656 44 H 2.967606 5.151716 2.549500 3.531454 2.453366 45 H 4.131517 4.674169 3.711534 2.388723 3.253961 46 H 4.352686 7.436752 6.379475 2.562853 3.053879 47 H 4.501119 8.583179 6.690093 3.850241 2.510662 48 H 3.199863 7.605623 5.764080 3.660752 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269053 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181125 8.846338 10.143809 7.368299 5.441957 42 H 10.992155 12.208832 13.901573 11.584601 9.481030 43 H 9.604294 11.088588 13.057995 11.499208 9.193517 44 H 5.524500 6.708698 8.680307 7.995955 5.790387 45 H 4.823520 5.486607 7.197568 6.331455 4.286255 46 H 5.803052 6.808354 8.363347 6.282930 3.964073 47 H 5.430719 6.943163 8.821893 7.489518 5.120557 48 H 6.718812 8.075278 9.859759 7.988772 5.621797 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651217 6.240347 4.710689 0.000000 45 H 4.476702 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438432 6.187963 4.650317 4.327079 47 H 4.724577 6.817896 6.074930 4.769785 4.903826 48 H 3.318895 5.105520 4.706293 4.427600 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458744605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060338863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2390 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2022 78. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000147 0.000003330 0.000000932 2 9 0.000002043 0.000003044 0.000001358 3 9 -0.000001087 -0.000000836 -0.000000518 4 8 -0.000000705 -0.000000670 -0.000000406 5 7 0.000003413 -0.000000730 0.000000210 6 7 0.000002863 -0.000002186 0.000000149 7 7 0.000004913 -0.000001724 0.000000440 8 7 -0.000001113 0.000000676 0.000000071 9 7 -0.000003002 -0.000005459 -0.000002291 10 6 0.000003944 -0.000003198 0.000000039 11 6 0.000003966 -0.000000164 0.000001182 12 6 0.000001927 0.000000233 0.000000548 13 6 0.000000431 0.000000586 0.000000189 14 6 -0.000000740 0.000002009 0.000000493 15 6 -0.000002255 0.000002393 0.000000183 16 6 -0.000000354 0.000001968 0.000000419 17 6 -0.000000432 0.000002220 0.000000579 18 6 -0.000000891 0.000000767 -0.000000139 19 6 -0.000002620 -0.000004452 -0.000001939 20 6 -0.000001311 -0.000000579 -0.000000463 21 6 -0.000001022 -0.000000618 -0.000000492 22 6 -0.000001259 -0.000001962 -0.000000882 23 6 -0.000002294 -0.000003060 -0.000001501 24 6 -0.000002481 -0.000003137 -0.000001299 25 6 -0.000002262 -0.000001726 -0.000000975 26 6 0.000000378 0.000000837 0.000000385 27 6 -0.000000380 -0.000000060 -0.000000287 28 6 -0.000000409 0.000000101 0.000000193 29 6 0.000000515 0.000001317 0.000000479 30 6 0.000001398 0.000002298 0.000000812 31 6 0.000001217 0.000002068 0.000001041 32 1 0.000004190 -0.000004134 -0.000000296 33 1 0.000004342 0.000000647 0.000001182 34 1 -0.000000801 -0.000000760 -0.000000353 35 1 0.000000059 0.000003211 0.000000945 36 1 -0.000000311 0.000002666 0.000000690 37 1 -0.000000425 0.000000334 0.000000011 38 1 -0.000001147 -0.000001909 -0.000000851 39 1 -0.000003192 -0.000004025 -0.000001893 40 1 -0.000002413 -0.000001762 -0.000001082 41 1 -0.000001101 -0.000001060 -0.000000599 42 1 0.000000534 0.000001469 0.000000580 43 1 0.000002035 0.000003243 0.000001417 44 1 0.000002538 0.000001533 0.000001009 45 1 0.000001876 -0.000000001 0.000000449 46 1 -0.000003024 0.000001308 -0.000000295 47 1 -0.000003010 0.000003343 0.000000315 48 1 -0.000002393 0.000002610 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000058 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= 7.73D-12 DEPred=-1.40D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.94043135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33546 0.66454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 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0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D105 0.02944 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 -0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.994512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901356 8.099847 6.702090 2 9 0 -1.709372 11.024741 3.033177 3 9 0 2.316052 9.186779 -0.079998 4 8 0 1.179736 8.318074 4.482422 5 7 0 1.080717 11.283619 4.984207 6 7 0 2.361049 11.070240 5.349737 7 7 0 2.169855 13.016215 4.216803 8 7 0 -0.477956 7.325374 6.511304 9 7 0 3.571151 4.011306 12.033604 10 6 0 2.970071 12.136242 4.868196 11 6 0 0.988186 12.440469 4.307634 12 6 0 0.046264 10.312486 5.238149 13 6 0 0.063992 9.133624 4.235431 14 6 0 -1.255440 8.315255 4.392886 15 6 0 -1.255322 7.085042 3.484850 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169787 7.374155 8.069789 18 6 0 -0.875847 7.028298 7.794872 19 6 0 2.817526 4.523231 11.316915 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202975 6.285369 10.081253 22 6 0 0.691527 5.673585 10.937464 23 6 0 1.888500 5.153226 10.435197 24 6 0 2.174751 5.253196 9.071240 25 6 0 1.270543 5.864686 8.222989 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219087 9.180643 1.990401 28 6 0 1.312084 9.638369 0.689192 29 6 0 0.412581 10.539321 0.150876 30 6 0 -0.617435 11.000294 0.958846 31 6 0 -0.707422 10.540676 2.257238 32 1 0 4.028803 12.286916 4.998412 33 1 0 0.053853 12.812391 3.921323 34 1 0 1.008405 7.866712 5.325723 35 1 0 -2.084545 8.968636 4.122039 36 1 0 -2.727057 7.230042 8.978983 37 1 0 -1.115735 6.699181 10.485763 38 1 0 0.474551 5.601395 11.993171 39 1 0 3.099652 4.850654 8.684552 40 1 0 1.485455 5.937123 7.167380 41 1 0 1.940662 8.479211 2.377250 42 1 0 0.521428 10.872237 -0.870347 43 1 0 -1.345853 11.710564 0.596875 44 1 0 -0.908393 10.830184 5.203843 45 1 0 0.195533 9.918139 6.240521 46 1 0 -0.401518 6.452381 3.719471 47 1 0 -2.168088 6.508990 3.625463 48 1 0 -1.191308 7.382887 2.439837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841152 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215839 4.781374 0.000000 5 N 5.380003 3.414400 5.618626 3.009327 0.000000 6 N 6.192334 4.683679 5.747301 3.118036 1.348478 7 N 7.487623 4.518333 5.757469 4.808681 2.185639 8 N 2.551289 5.224851 7.397065 2.801742 4.519866 9 N 9.329232 12.572982 13.232541 9.015957 10.429899 10 C 7.357262 5.147806 5.797559 4.234681 2.076074 11 C 6.301028 3.302324 5.621480 4.130542 1.343359 12 C 3.965773 2.907140 5.890827 2.415276 1.441415 13 C 3.993293 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753651 3.991416 5.466274 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298883 17 C 1.712432 6.237485 9.477731 4.997948 5.947311 18 C 2.538716 6.272165 8.767031 4.106247 5.462209 19 C 8.172784 11.462231 12.324357 7.987082 9.424571 20 C 3.975968 7.545816 9.497679 4.781325 6.237377 21 C 4.689598 8.625906 10.863457 6.114793 7.253292 22 C 6.060854 9.842609 11.677589 6.992799 8.189336 23 C 6.749917 10.109860 11.270389 6.778949 8.243029 24 C 6.283562 9.211696 9.961837 5.607208 7.366597 25 C 4.971300 7.901912 9.003831 4.474282 6.315898 26 C 5.201632 2.364701 3.614795 2.347822 2.873782 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736382 3.611922 2.346460 4.927956 4.935734 30 C 6.827425 2.344307 3.601858 4.779091 4.378073 31 C 5.525188 1.356578 4.054270 3.667802 3.344513 32 H 8.274126 6.195311 6.191495 4.912752 3.114164 33 H 6.218842 2.663354 5.854330 4.667047 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088511 3.347930 4.015142 36 H 2.443600 7.126572 10.551156 6.055237 6.847544 37 H 4.412085 8.637356 11.384227 6.627979 7.490567 38 H 6.755335 10.698771 12.728217 8.018041 9.043268 39 H 7.106301 9.653192 9.809860 5.776416 7.691014 40 H 4.913042 7.292627 7.985903 3.601582 5.789220 41 H 6.503330 4.498079 2.584499 2.244265 3.924339 42 H 8.760331 4.498581 2.585749 5.967349 5.895579 43 H 7.261578 2.556965 4.498578 5.743262 5.031819 44 H 3.697483 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891052 6.706747 2.572892 2.055823 46 H 4.226032 4.804993 5.412770 2.561888 5.209360 47 H 3.540359 4.577471 6.403789 3.900653 5.932791 48 H 4.648129 3.726063 4.680296 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682912 0.000000 9 N 9.796274 12.006432 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849837 0.000000 11 C 2.201876 1.317602 5.759334 11.722334 2.081982 12 C 2.438211 3.586493 3.289160 9.915035 3.465775 13 C 3.204470 4.416958 2.956869 9.967438 4.226275 14 C 4.645912 5.819164 2.464151 10.010022 5.716712 15 C 5.695415 6.888135 3.133925 10.287075 6.729206 16 C 4.965310 6.461592 1.301107 8.866070 6.183428 17 C 6.448892 8.093877 2.300771 7.744608 7.703624 18 C 5.726559 7.611440 1.376269 6.844333 7.031899 19 C 8.870113 11.088816 6.465763 1.159165 9.978336 20 C 6.204460 8.280982 2.455568 5.378261 7.499943 21 C 7.201143 9.237229 3.728506 4.819447 8.454401 22 C 7.945684 10.063149 4.866928 3.500990 9.153891 23 C 7.816410 10.028668 5.071023 2.586543 8.995766 24 C 6.908132 9.155875 4.228953 3.502546 8.103977 25 C 6.045045 8.246372 2.849688 4.821681 7.312691 26 C 3.639751 4.166816 4.413383 11.320061 4.272200 27 C 4.019924 4.535685 5.173060 11.537772 4.481430 28 C 4.987109 4.958795 6.515457 12.863239 5.143186 29 C 5.577325 5.074916 7.181752 13.920876 5.598572 30 C 5.306240 4.737848 6.659901 13.749199 5.426195 31 C 4.388565 4.271640 5.337407 12.510644 4.784024 32 H 2.094071 2.144407 6.871435 10.871481 1.077299 33 H 3.224688 2.146233 6.090828 12.475560 3.139757 34 H 3.477472 5.394075 1.976846 8.150307 4.720842 35 H 5.068263 5.872972 3.315121 10.915809 6.011624 36 H 7.335351 8.951977 3.340207 7.704441 8.568934 37 H 7.587684 9.486827 4.073721 5.620266 8.821139 38 H 8.809221 10.877754 5.824967 3.481229 9.984845 39 H 7.095758 9.354234 4.862769 3.484676 8.225641 40 H 5.515377 7.699860 2.492520 5.633741 6.776386 41 H 3.965581 4.901111 4.926607 10.764100 4.542948 42 H 6.489442 5.761341 8.250320 14.929339 6.365881 43 H 6.061422 5.212370 7.413745 14.637428 6.087083 44 H 3.281489 3.902383 3.765425 10.639975 4.106206 45 H 2.609654 4.194217 2.692461 8.935619 3.808059 46 H 5.622647 7.067051 2.926139 9.532353 6.707716 47 H 6.655164 7.842921 3.442544 10.482087 7.720818 48 H 5.889256 6.796279 4.133888 11.228934 6.768189 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434322 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056497 4.643583 4.773658 3.904013 4.684176 18 C 6.702763 4.262981 4.240910 3.657028 4.327068 19 C 10.731223 8.840065 8.887355 8.883168 9.191965 20 C 7.543066 5.242810 5.253157 4.913391 5.438833 21 C 8.522840 6.303606 6.508261 6.130712 6.727514 22 C 9.478047 7.376853 7.568548 7.321243 7.830958 23 C 9.563550 7.551232 7.590092 7.509481 7.869108 24 C 8.703836 6.694734 6.549662 6.559680 6.806528 25 C 7.658371 5.494638 5.295502 5.201496 5.506290 26 C 3.282500 2.527399 1.516877 2.515965 3.004963 27 C 4.006164 3.633793 2.525196 3.555856 3.570381 28 C 4.588005 4.769669 3.793192 4.696824 4.574577 29 C 4.606986 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405578 4.702849 31 C 3.269316 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692167 4.707531 5.891263 34 H 4.685740 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922946 5.584497 5.823647 4.937168 5.689686 37 H 8.692419 6.476393 6.810648 6.305106 7.012929 38 H 10.300691 8.246704 8.533917 8.253620 8.808246 39 H 9.012269 7.143703 6.881406 7.027708 7.141092 40 H 7.121722 4.993696 4.564482 4.567913 4.731872 41 H 4.508343 3.890294 2.720842 3.782161 3.658524 42 H 5.430350 6.152466 5.413039 6.115312 6.038827 43 H 4.444123 5.043217 4.676256 5.093722 5.453811 44 H 2.644470 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843996 4.210125 46 H 6.175306 4.172206 2.769833 2.157074 1.088250 47 H 6.753508 4.687291 3.498993 2.164362 1.088462 48 H 5.815324 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937244 3.753165 2.447256 2.417287 25 C 4.140116 3.760032 2.478763 3.710126 1.397988 26 C 3.835226 6.192235 5.725318 10.266963 6.739078 27 C 4.829670 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522132 8.910448 8.509877 12.909590 9.522333 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498133 6.778726 6.559768 11.432964 7.716138 32 H 7.052052 8.484757 7.715494 10.082930 8.017576 33 H 5.477829 7.192271 7.023137 11.447395 8.015580 34 H 2.482993 4.227697 3.217148 7.095503 3.813917 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824348 2.720946 2.721536 4.571227 2.155255 38 H 6.851550 5.052537 4.635229 2.666326 3.396783 39 H 6.157504 5.874775 4.619335 2.667608 3.396989 40 H 3.755090 4.029913 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276026 9.815104 6.929823 42 H 7.579455 9.970219 9.581976 13.932383 10.590944 43 H 6.471761 8.679157 8.599749 13.561369 9.809291 44 H 3.046475 4.663572 4.600959 9.540953 5.745951 45 H 2.627852 3.925916 3.451817 7.858095 4.312728 46 H 2.745332 4.785573 4.143134 8.473784 5.016497 47 H 2.699557 4.527753 4.395855 9.378594 5.559726 48 H 3.427598 5.714356 5.376026 10.151399 6.476076 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895926 6.684616 27 C 8.710153 9.624329 9.379914 8.153307 7.059984 28 C 10.087062 11.005984 10.743992 9.499087 8.426179 29 C 10.820693 11.836540 11.702804 10.517664 9.367354 30 C 10.277188 11.386836 11.413551 10.326489 9.094322 31 C 8.920612 10.049476 10.131261 9.093679 7.833736 32 H 8.930946 9.494520 9.221121 8.336585 7.697463 33 H 8.978459 10.029727 10.220533 9.389424 8.261675 34 H 5.155886 6.033396 5.851863 4.713781 3.531427 35 H 6.800916 8.063123 8.378448 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292152 9.094457 8.717535 7.434479 6.438747 42 H 11.895447 12.902687 12.743285 11.538728 10.407954 43 H 10.986007 12.145939 12.257745 11.220834 9.958787 44 H 6.703886 7.875575 8.210818 7.454216 6.206382 45 H 5.301609 6.350081 6.570072 5.804479 4.638567 46 H 6.367070 7.341709 7.213388 6.059425 4.839716 47 H 6.751955 7.895611 8.041547 7.077695 5.777245 48 H 7.782840 8.869975 8.853383 7.735725 6.466104 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156874 5.156701 5.741492 6.295216 6.289755 33 H 3.372154 4.275024 4.701514 4.417216 3.537032 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235223 8.259369 9.530757 9.937008 9.109769 37 H 8.321519 9.153154 10.512180 11.130692 10.464704 38 H 10.034534 10.649919 12.032396 12.830702 12.332756 39 H 8.115949 8.191275 9.489120 10.602118 10.550893 40 H 5.859810 6.114939 7.462988 8.459469 8.282737 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258356 45 H 3.444215 4.433406 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324582 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744147 0.000000 33 H 2.917089 4.151683 0.000000 34 H 4.416984 5.363594 5.229077 0.000000 35 H 2.800940 7.010852 4.403123 3.497060 0.000000 36 H 7.760224 9.330518 8.029695 5.263586 5.198599 37 H 9.090239 9.370169 9.046057 5.700975 6.825394 38 H 10.980982 10.308034 10.831907 7.061978 8.935435 39 H 9.390450 8.351584 9.764964 4.975104 8.040535 40 H 7.078906 7.175856 7.736646 2.709722 5.586508 41 H 3.358034 5.072420 4.971988 3.152420 4.414309 42 H 3.376654 6.981786 5.190658 6.903739 5.944638 43 H 2.129093 6.970842 3.771625 6.532973 4.526657 44 H 2.967606 5.151716 2.549494 3.531450 2.453364 45 H 4.131516 4.674173 3.711529 2.388717 3.253964 46 H 4.352684 7.436749 6.379485 2.562862 3.053879 47 H 4.501120 8.583175 6.690099 3.850247 2.510662 48 H 3.199863 7.605614 5.764091 3.660760 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284692 4.941953 2.467359 0.000000 41 H 8.181131 8.846359 10.143828 7.368293 5.441945 42 H 10.992158 12.208847 13.901586 11.584594 9.481021 43 H 9.604298 11.088599 13.058001 11.499192 9.193501 44 H 5.524513 6.708715 8.680308 7.995909 5.790340 45 H 4.823544 5.486638 7.197577 6.331399 4.286194 46 H 5.803046 6.808357 8.363360 6.282973 3.964118 47 H 5.430703 6.943151 8.821894 7.489563 5.120604 48 H 6.718803 8.075277 9.859767 7.988806 5.621829 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375708 6.438430 6.187961 4.650316 4.327082 47 H 4.724578 6.817898 6.074932 4.769784 4.903829 48 H 3.318897 5.105521 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458520449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060114744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000009 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2031 101. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1274 734. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000073 0.000003417 0.000000980 2 9 0.000002074 0.000003011 0.000001359 3 9 -0.000001109 -0.000000836 -0.000000511 4 8 -0.000000587 -0.000000731 -0.000000350 5 7 0.000002975 -0.000000722 0.000000427 6 7 0.000002925 -0.000002324 0.000000033 7 7 0.000004766 -0.000001806 0.000000547 8 7 -0.000001047 0.000000645 -0.000000007 9 7 -0.000002967 -0.000005509 -0.000002286 10 6 0.000004010 -0.000002879 0.000000034 11 6 0.000004148 -0.000000445 0.000000849 12 6 0.000001961 0.000000374 0.000000570 13 6 0.000000304 0.000000700 0.000000258 14 6 -0.000000600 0.000002107 0.000000482 15 6 -0.000002321 0.000002354 0.000000157 16 6 -0.000000609 0.000001970 0.000000410 17 6 -0.000000380 0.000002202 0.000000553 18 6 -0.000000945 0.000000772 0.000000044 19 6 -0.000002647 -0.000004414 -0.000001926 20 6 -0.000001365 -0.000000547 -0.000000501 21 6 -0.000000986 -0.000000608 -0.000000427 22 6 -0.000001430 -0.000001861 -0.000000865 23 6 -0.000002236 -0.000003102 -0.000001417 24 6 -0.000002556 -0.000003090 -0.000001520 25 6 -0.000002164 -0.000001813 -0.000000996 26 6 0.000000338 0.000000894 0.000000344 27 6 -0.000000443 -0.000000096 -0.000000112 28 6 -0.000000367 0.000000158 -0.000000055 29 6 0.000000514 0.000001314 0.000000518 30 6 0.000001342 0.000002277 0.000001001 31 6 0.000001291 0.000002022 0.000000880 32 1 0.000004204 -0.000004160 -0.000000264 33 1 0.000004464 0.000000715 0.000001237 34 1 -0.000000799 -0.000000746 -0.000000403 35 1 0.000000056 0.000003158 0.000000949 36 1 -0.000000301 0.000002620 0.000000701 37 1 -0.000000400 0.000000352 0.000000017 38 1 -0.000001145 -0.000001892 -0.000000838 39 1 -0.000003156 -0.000004062 -0.000001911 40 1 -0.000002410 -0.000001790 -0.000001076 41 1 -0.000001093 -0.000001054 -0.000000560 42 1 0.000000557 0.000001458 0.000000566 43 1 0.000002030 0.000003236 0.000001415 44 1 0.000002625 0.000001494 0.000001040 45 1 0.000001884 -0.000000034 0.000000404 46 1 -0.000003008 0.000001321 -0.000000300 47 1 -0.000002970 0.000003380 0.000000323 48 1 -0.000002357 0.000002570 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005509 RMS 0.000001875 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 0.000000012 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.00D-10 DEPred=-2.99D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.68069627D-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= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 -0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 -0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 -0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 -0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00000 0.00000 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11885 D5 1.22531 -0.00000 0.00000 0.00000 0.00000 1.22532 D6 -0.87093 -0.00000 0.00000 0.00000 0.00000 -0.87093 D7 -2.95283 0.00000 0.00000 0.00000 0.00000 -2.95283 D8 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07648 -0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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=-8.046448D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901351 8.099857 6.702094 2 9 0 -1.709375 11.024737 3.033173 3 9 0 2.316058 9.186779 -0.079994 4 8 0 1.179738 8.318081 4.482426 5 7 0 1.080711 11.283624 4.984208 6 7 0 2.361042 11.070250 5.349745 7 7 0 2.169849 13.016219 4.216801 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571148 4.011290 12.033598 10 6 0 2.970063 12.136252 4.868203 11 6 0 0.988181 12.440471 4.307628 12 6 0 0.046259 10.312490 5.238149 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315255 4.392887 15 6 0 -1.255315 7.085039 3.484852 16 6 0 -1.424478 7.891939 5.821394 17 6 0 -2.169783 7.374164 8.069793 18 6 0 -0.875845 7.028301 7.794873 19 6 0 2.817523 4.523219 11.316910 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202968 6.285379 10.081255 22 6 0 0.691534 5.673591 10.937465 23 6 0 1.888498 5.153218 10.435194 24 6 0 2.174743 5.253178 9.071235 25 6 0 1.270537 5.864672 8.222985 26 6 0 0.188453 9.632095 2.808212 27 6 0 1.219090 9.180644 1.990403 28 6 0 1.312088 9.638369 0.689194 29 6 0 0.412583 10.539317 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540673 2.257235 32 1 0 4.028795 12.286929 4.998424 33 1 0 0.053849 12.812389 3.921310 34 1 0 1.008406 7.866717 5.325726 35 1 0 -2.084545 8.968632 4.122037 36 1 0 -2.727051 7.230054 8.978987 37 1 0 -1.115721 6.699203 10.485768 38 1 0 0.474562 5.601409 11.993173 39 1 0 3.099639 4.850625 8.684544 40 1 0 1.485444 5.937102 7.167375 41 1 0 1.940666 8.479215 2.377254 42 1 0 0.521430 10.872231 -0.870349 43 1 0 -1.345855 11.710557 0.596869 44 1 0 -0.908399 10.830187 5.203839 45 1 0 0.195527 9.918145 6.240521 46 1 0 -0.401510 6.452382 3.719477 47 1 0 -2.168080 6.508985 3.625465 48 1 0 -1.191300 7.382883 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841148 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650788 4.215839 4.781374 0.000000 5 N 5.379993 3.414402 5.618628 3.009325 0.000000 6 N 6.192323 4.683682 5.747309 3.118038 1.348478 7 N 7.487614 4.518336 5.757468 4.808678 2.185639 8 N 2.551289 5.224853 7.397064 2.801743 4.519870 9 N 9.329232 12.572988 13.232538 9.015957 10.429910 10 C 7.357251 5.147810 5.797566 4.234681 2.076074 11 C 6.301020 3.302325 5.621476 4.130538 1.343359 12 C 3.965765 2.907141 5.890828 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753656 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298882 17 C 1.712432 6.237484 9.477730 4.997946 5.947304 18 C 2.538715 6.272166 8.767030 4.106246 5.462209 19 C 8.172784 11.462236 12.324353 7.987083 9.424580 20 C 3.975968 7.545818 9.497677 4.781324 6.237380 21 C 4.689599 8.625905 10.863452 6.114788 7.253288 22 C 6.060855 9.842610 11.677584 6.992796 8.189335 23 C 6.749917 10.109864 11.270386 6.778949 8.243036 24 C 6.283562 9.211703 9.961836 5.607212 7.366612 25 C 4.971299 7.901917 9.003831 4.474287 6.315913 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736381 3.611921 2.346460 4.927956 4.935736 30 C 6.827423 2.344306 3.601858 4.779091 4.378076 31 C 5.525185 1.356578 4.054270 3.667802 3.344515 32 H 8.274115 6.195316 6.191505 4.912752 3.114164 33 H 6.218836 2.663353 5.854321 4.667042 2.126339 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126570 10.551155 6.055235 6.847536 37 H 4.412085 8.637352 11.384220 6.627972 7.490554 38 H 6.755335 10.698770 12.728211 8.018036 9.043262 39 H 7.106300 9.653200 9.809861 5.776423 7.691036 40 H 4.913041 7.292635 7.985905 3.601592 5.789243 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895581 43 H 7.261576 2.556965 4.498578 5.743262 5.031822 44 H 3.697475 2.321897 6.404436 3.345359 2.051927 45 H 3.620756 3.891051 6.706747 2.572892 2.055823 46 H 4.226037 4.804993 5.412771 2.561888 5.209360 47 H 3.540368 4.577470 6.403788 3.900653 5.932791 48 H 4.648134 3.726064 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682915 0.000000 9 N 9.796283 12.006444 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849847 0.000000 11 C 2.201876 1.317602 5.759338 11.722346 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204472 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819163 2.464151 10.010020 5.716713 15 C 5.695417 6.888134 3.133921 10.287066 6.729207 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448882 8.093870 2.300771 7.744608 7.703615 18 C 5.726555 7.611440 1.376269 6.844332 7.031896 19 C 8.870121 11.088827 6.465763 1.159165 9.978344 20 C 6.204460 8.280985 2.455567 5.378260 7.499944 21 C 7.201133 9.237223 3.728505 4.819447 8.454393 22 C 7.945678 10.063147 4.866928 3.500990 9.153886 23 C 7.816415 10.028677 5.071022 2.586543 8.995773 24 C 6.908148 9.155892 4.228953 3.502546 8.103993 25 C 6.045060 8.246387 2.849688 4.821681 7.312705 26 C 3.639756 4.166815 4.413384 11.320062 4.272203 27 C 4.019931 4.535683 5.173059 11.537771 4.481434 28 C 4.987116 4.958794 6.515456 12.863237 5.143192 29 C 5.577332 5.074917 7.181752 13.920876 5.598579 30 C 5.306247 4.737850 6.659902 13.749201 5.426201 31 C 4.388571 4.271642 5.337408 12.510647 4.784029 32 H 2.094071 2.144407 6.871437 10.871491 1.077299 33 H 3.224688 2.146233 6.090832 12.475574 3.139757 34 H 3.477474 5.394074 1.976846 8.150307 4.720842 35 H 5.068265 5.872972 3.315121 10.915809 6.011625 36 H 7.335339 8.951970 3.340207 7.704440 8.568923 37 H 7.587665 9.486813 4.073720 5.620266 8.821121 38 H 8.809209 10.877747 5.824966 3.481229 9.984834 39 H 7.095783 9.354259 4.862770 3.484676 8.225668 40 H 5.515402 7.699883 2.492521 5.633741 6.776411 41 H 3.965587 4.901108 4.926606 10.764097 4.542950 42 H 6.489450 5.761342 8.250320 14.929338 6.365888 43 H 6.061428 5.212373 7.413746 14.637431 6.087090 44 H 3.281488 3.902383 3.765430 10.639985 4.106206 45 H 2.609652 4.194217 2.692465 8.935630 3.808058 46 H 5.622649 7.067049 2.926134 9.532342 6.707716 47 H 6.655166 7.842921 3.442540 10.482076 7.720819 48 H 5.889259 6.796278 4.133884 11.228925 6.768191 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643578 4.773655 3.904013 4.684178 18 C 6.702764 4.262982 4.240909 3.657028 4.327066 19 C 10.731234 8.840074 8.887358 8.883166 9.191957 20 C 7.543071 5.242813 5.253157 4.913390 5.438828 21 C 8.522837 6.303604 6.508259 6.130711 6.727512 22 C 9.478048 7.376854 7.568547 7.321242 7.830954 23 C 9.563560 7.551239 7.590094 7.509480 7.869101 24 C 8.703852 6.694747 6.549667 6.559679 6.806518 25 C 7.658385 5.494651 5.295507 5.201496 5.506281 26 C 3.282497 2.527399 1.516877 2.515965 3.004963 27 C 4.006160 3.633794 2.525196 3.555856 3.570381 28 C 4.588002 4.769670 3.793193 4.696824 4.574577 29 C 4.606983 5.105487 4.333715 5.071825 5.082256 30 C 3.983277 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567851 33 H 1.077284 2.825529 3.692163 4.707530 5.891260 34 H 4.685739 2.629677 1.919822 2.489250 3.020641 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922941 5.584491 5.823644 4.937168 5.689689 37 H 8.692409 6.476384 6.810642 6.305105 7.012929 38 H 10.300688 8.246702 8.533914 8.253618 8.808244 39 H 9.012292 7.143720 6.881414 7.027708 7.141081 40 H 7.121743 4.993715 4.564492 4.567913 4.731859 41 H 4.508338 3.890294 2.720842 3.782160 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038826 43 H 4.444124 5.043218 4.676256 5.093721 5.453811 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397988 26 C 3.835226 6.192233 5.725317 10.266964 6.739078 27 C 4.829669 7.190745 6.535534 10.546579 7.370382 28 C 6.072750 8.468960 7.879732 11.890309 8.746478 29 C 6.522131 8.910447 8.509876 12.909590 9.522333 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778724 6.559768 11.432966 7.716139 32 H 7.052050 8.484747 7.715489 10.082938 8.017575 33 H 5.477829 7.192270 7.023140 11.447407 8.015586 34 H 2.482992 4.227694 3.217146 7.095504 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667608 3.396989 40 H 3.755089 4.029911 2.675846 4.581718 2.143747 41 H 4.850896 7.107878 6.276024 9.815102 6.929821 42 H 7.579454 9.970217 9.581975 13.932382 10.590943 43 H 6.471760 8.679155 8.599749 13.561372 9.809292 44 H 3.046475 4.663568 4.600961 9.540963 5.745956 45 H 2.627850 3.925909 3.451817 7.858105 4.312733 46 H 2.745331 4.785574 4.143131 8.473773 5.016491 47 H 2.699557 4.527757 4.395854 9.378584 5.559721 48 H 3.427598 5.714358 5.376024 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015664 9.055804 9.006738 7.895930 6.684620 27 C 8.710149 9.624326 9.379912 8.153308 7.059985 28 C 10.087058 11.005980 10.743991 9.499088 8.426181 29 C 10.820690 11.836538 11.702803 10.517666 9.367356 30 C 10.277186 11.386835 11.413552 10.326492 9.094326 31 C 8.920611 10.049476 10.131263 9.093684 7.833740 32 H 8.930934 9.494512 9.221126 8.336602 7.697477 33 H 8.978460 10.029731 10.220544 9.389440 8.261689 34 H 5.155881 6.033392 5.851863 4.713785 3.531431 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911770 4.236146 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717532 7.434479 6.438748 42 H 11.895444 12.902684 12.743284 11.538730 10.407955 43 H 10.986005 12.145938 12.257747 11.220838 9.958791 44 H 6.703886 7.875578 8.210826 7.454229 6.206395 45 H 5.301606 6.350082 6.570081 5.804494 4.638583 46 H 6.367066 7.341704 7.213378 6.059413 4.839704 47 H 6.751955 7.895608 8.041539 7.077682 5.777233 48 H 7.782837 8.869971 8.853376 7.735716 6.466095 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156708 5.741501 6.295226 6.289764 33 H 3.372147 4.275016 4.701505 4.417208 3.537025 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235221 8.259367 9.530755 9.937006 9.109767 37 H 8.321513 9.153148 10.512174 11.130687 10.464699 38 H 10.034530 10.649913 12.032392 12.830698 12.332754 39 H 8.115956 8.191279 9.489123 10.602122 10.550899 40 H 5.859817 6.114945 7.462992 8.459473 8.282743 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192061 5.170398 5.230874 4.258355 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359916 3.613787 4.719062 5.486411 5.324583 47 H 3.996869 4.613471 5.525061 5.914066 5.448594 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917083 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800940 7.010853 4.403122 3.497060 0.000000 36 H 7.760222 9.330505 8.029693 5.263583 5.198599 37 H 9.090234 9.370148 9.046051 5.700968 6.825393 38 H 10.980980 10.308020 10.831907 7.061973 8.935435 39 H 9.390457 8.351612 9.764984 4.975111 8.040536 40 H 7.078913 7.175882 7.736664 2.709733 5.586508 41 H 3.358034 5.072425 4.971980 3.152419 4.414308 42 H 3.376654 6.981796 5.190650 6.903738 5.944637 43 H 2.129093 6.970850 3.771620 6.532973 4.526656 44 H 2.967606 5.151716 2.549496 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253963 46 H 4.352685 7.436750 6.379482 2.562859 3.053879 47 H 4.501120 8.583176 6.690097 3.850246 2.510662 48 H 3.199863 7.605617 5.764087 3.660758 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269047 0.000000 38 H 4.689150 2.450801 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764324 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846352 10.143822 7.368296 5.441950 42 H 10.992157 12.208842 13.901582 11.584597 9.481025 43 H 9.604296 11.088595 13.057999 11.499198 9.193507 44 H 5.524508 6.708709 8.680308 7.995926 5.790357 45 H 4.823535 5.486627 7.197575 6.331420 4.286216 46 H 5.803048 6.808356 8.363355 6.282958 3.964102 47 H 5.430709 6.943155 8.821893 7.489547 5.120587 48 H 6.718806 8.075277 9.859764 7.988794 5.621818 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327081 47 H 4.724578 6.817897 6.074931 4.769784 4.903828 48 H 3.318896 5.105520 4.706292 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458367585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059961870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000081 0.000003388 0.000000974 2 9 0.000002058 0.000003024 0.000001366 3 9 -0.000001114 -0.000000833 -0.000000508 4 8 -0.000000607 -0.000000707 -0.000000364 5 7 0.000003138 -0.000000722 0.000000410 6 7 0.000002914 -0.000002296 -0.000000008 7 7 0.000004816 -0.000001773 0.000000541 8 7 -0.000001042 0.000000691 -0.000000034 9 7 -0.000002966 -0.000005490 -0.000002277 10 6 0.000003971 -0.000002983 0.000000059 11 6 0.000004094 -0.000000376 0.000000917 12 6 0.000001969 0.000000341 0.000000563 13 6 0.000000333 0.000000631 0.000000240 14 6 -0.000000644 0.000002094 0.000000497 15 6 -0.000002316 0.000002375 0.000000171 16 6 -0.000000547 0.000001943 0.000000427 17 6 -0.000000463 0.000002207 0.000000559 18 6 -0.000000936 0.000000783 -0.000000019 19 6 -0.000002759 -0.000004353 -0.000002042 20 6 -0.000001348 -0.000000563 -0.000000477 21 6 -0.000001015 -0.000000627 -0.000000383 22 6 -0.000001299 -0.000001939 -0.000000910 23 6 -0.000002184 -0.000003129 -0.000001404 24 6 -0.000002542 -0.000003106 -0.000001338 25 6 -0.000002124 -0.000001807 -0.000001009 26 6 0.000000383 0.000000858 0.000000356 27 6 -0.000000413 -0.000000100 -0.000000172 28 6 -0.000000360 0.000000120 0.000000033 29 6 0.000000525 0.000001315 0.000000494 30 6 0.000001347 0.000002303 0.000000933 31 6 0.000001238 0.000002058 0.000000934 32 1 0.000004201 -0.000004153 -0.000000279 33 1 0.000004412 0.000000715 0.000001225 34 1 -0.000000805 -0.000000746 -0.000000391 35 1 0.000000057 0.000003173 0.000000943 36 1 -0.000000304 0.000002628 0.000000703 37 1 -0.000000419 0.000000340 0.000000007 38 1 -0.000001165 -0.000001898 -0.000000850 39 1 -0.000003177 -0.000004025 -0.000001914 40 1 -0.000002413 -0.000001766 -0.000001089 41 1 -0.000001108 -0.000001048 -0.000000574 42 1 0.000000552 0.000001465 0.000000563 43 1 0.000002033 0.000003241 0.000001420 44 1 0.000002571 0.000001515 0.000001027 45 1 0.000001881 -0.000000036 0.000000428 46 1 -0.000003004 0.000001314 -0.000000297 47 1 -0.000002975 0.000003374 0.000000320 48 1 -0.000002366 0.000002579 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005490 RMS 0.000001875 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 0.000000035 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 Trust test= 0.00D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.09139362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85708 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 0.000316 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.612362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901375 8.099799 6.702072 2 9 0 -1.709354 11.024762 3.033202 3 9 0 2.316024 9.186773 -0.080018 4 8 0 1.179728 8.318045 4.482403 5 7 0 1.080745 11.283595 4.984203 6 7 0 2.361085 11.070194 5.349694 7 7 0 2.169880 13.016196 4.216807 8 7 0 -0.477957 7.325380 6.511306 9 7 0 3.571164 4.011374 12.033637 10 6 0 2.970105 12.136200 4.868158 11 6 0 0.988208 12.440462 4.307660 12 6 0 0.046288 10.312468 5.238153 13 6 0 0.063994 9.133612 4.235427 14 6 0 -1.255446 8.315259 4.392886 15 6 0 -1.255353 7.085053 3.484838 16 6 0 -1.424484 7.891930 5.821390 17 6 0 -2.169806 7.374110 8.069772 18 6 0 -0.875855 7.028284 7.794867 19 6 0 2.817535 4.523284 11.316940 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203012 6.285318 10.081245 22 6 0 0.691495 5.673551 10.937463 23 6 0 1.888504 5.153261 10.435215 24 6 0 2.174788 5.253282 9.071268 25 6 0 1.270575 5.864755 8.223010 26 6 0 0.188450 9.632092 2.808211 27 6 0 1.219073 9.180634 1.990389 28 6 0 1.312067 9.638370 0.689184 29 6 0 0.412572 10.539338 0.150881 30 6 0 -0.617433 11.000317 0.958862 31 6 0 -0.707416 10.540691 2.257251 32 1 0 4.028843 12.286860 4.998347 33 1 0 0.053867 12.812402 3.921382 34 1 0 1.008403 7.866692 5.325709 35 1 0 -2.084546 8.968652 4.122050 36 1 0 -2.727083 7.229983 8.978959 37 1 0 -1.115802 6.699076 10.485743 38 1 0 0.474492 5.601321 11.993162 39 1 0 3.099718 4.850792 8.684594 40 1 0 1.485514 5.937230 7.167409 41 1 0 1.940642 8.479189 2.377226 42 1 0 0.521416 10.872261 -0.870341 43 1 0 -1.345844 11.710601 0.596902 44 1 0 -0.908365 10.830175 5.203861 45 1 0 0.195566 9.918114 6.240521 46 1 0 -0.401553 6.452381 3.719445 47 1 0 -2.168124 6.509010 3.625456 48 1 0 -1.191346 7.382907 2.439828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841170 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650803 4.215838 4.781374 0.000000 5 N 5.380048 3.414389 5.618622 3.009333 0.000000 6 N 6.192388 4.683660 5.747266 3.118032 1.348478 7 N 7.487666 4.518317 5.757477 4.808697 2.185639 8 N 2.551289 5.224842 7.397071 2.801741 4.519852 9 N 9.329232 12.572960 13.232564 9.015959 10.429856 10 C 7.357313 5.147785 5.797532 4.234685 2.076073 11 C 6.301064 3.302315 5.621504 4.130561 1.343359 12 C 3.965814 2.907138 5.890826 2.415278 1.441416 13 C 3.993310 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789802 2.436821 3.823411 15 C 3.753624 3.991416 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959118 4.298889 17 C 1.712432 6.237493 9.477737 4.997961 5.947343 18 C 2.538716 6.272162 8.767039 4.106255 5.462215 19 C 8.172785 11.462210 12.324378 7.987085 9.424532 20 C 3.975968 7.545806 9.497692 4.781330 6.237366 21 C 4.689597 8.625909 10.863482 6.114816 7.253319 22 C 6.060853 9.842606 11.677616 6.992820 8.189348 23 C 6.749918 10.109842 11.270408 6.778952 8.242997 24 C 6.283565 9.211666 9.961844 5.607192 7.366526 25 C 4.971303 7.901883 9.003834 4.474263 6.315832 26 C 5.201643 2.364701 3.614795 2.347822 2.873777 27 C 6.351870 3.614409 2.343058 2.637374 3.661217 28 C 7.501674 4.067615 1.342959 4.018617 4.605157 29 C 7.736388 3.611922 2.346460 4.927956 4.935724 30 C 6.827434 2.344307 3.601858 4.779091 4.378062 31 C 5.525200 1.356578 4.054270 3.667801 3.344503 32 H 8.274181 6.195287 6.191451 4.912753 3.114164 33 H 6.218868 2.663356 5.854378 4.667070 2.126339 34 H 4.151515 4.755544 5.716150 0.971719 3.434689 35 H 2.842292 2.356682 6.088511 3.347929 4.015139 36 H 2.443599 7.126581 10.551162 6.055252 6.847584 37 H 4.412082 8.637374 11.384259 6.628017 7.490633 38 H 6.755332 10.698775 12.728251 8.018070 9.043301 39 H 7.106304 9.653150 9.809858 5.776384 7.690910 40 H 4.913048 7.292587 7.985892 3.601533 5.789114 41 H 6.503334 4.498079 2.584498 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895568 43 H 7.261588 2.556965 4.498578 5.743262 5.031806 44 H 3.697522 2.321898 6.404438 3.345359 2.051926 45 H 3.620821 3.891052 6.706744 2.572892 2.055825 46 H 4.226010 4.804992 5.412767 2.561886 5.209362 47 H 3.540316 4.577472 6.403790 3.900651 5.932791 48 H 4.648103 3.726061 4.680299 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840778 6.682900 0.000000 9 N 9.796241 12.006384 7.607506 0.000000 10 C 1.318768 1.356102 6.142723 10.849800 0.000000 11 C 2.201876 1.317602 5.759319 11.722282 2.081982 12 C 2.438211 3.586494 3.289140 9.914995 3.465775 13 C 3.204461 4.416963 2.956864 9.967429 4.226270 14 C 4.645907 5.819165 2.464154 10.010029 5.716709 15 C 5.695407 6.888139 3.133945 10.287114 6.729201 16 C 4.965319 6.461598 1.301107 8.866072 6.183437 17 C 6.448941 8.093909 2.300771 7.744608 7.703669 18 C 5.726578 7.611446 1.376269 6.844333 7.031916 19 C 8.870085 11.088774 6.465766 1.159165 9.978304 20 C 6.204464 8.280973 2.455569 5.378261 7.499945 21 C 7.201195 9.237260 3.728509 4.819446 8.454452 22 C 7.945720 10.063165 4.866931 3.500989 9.153926 23 C 7.816390 10.028635 5.071025 2.586543 8.995744 24 C 6.908060 9.155800 4.228954 3.502546 8.103902 25 C 6.044978 8.246304 2.849688 4.821681 7.312623 26 C 3.639727 4.166818 4.413381 11.320058 4.272182 27 C 4.019896 4.535694 5.173062 11.537782 4.481411 28 C 4.987075 4.958799 6.515460 12.863251 5.143158 29 C 5.577290 5.074910 7.181753 13.920880 5.598539 30 C 5.306209 4.737836 6.659899 13.749193 5.426163 31 C 4.388539 4.271630 5.337402 12.510634 4.783999 32 H 2.094071 2.144406 6.871431 10.871451 1.077299 33 H 3.224688 2.146234 6.090809 12.475502 3.139757 34 H 3.477464 5.394079 1.976847 8.150308 4.720840 35 H 5.068256 5.872967 3.315119 10.915808 6.011616 36 H 7.335411 8.952017 3.340207 7.704441 8.568991 37 H 7.587781 9.486900 4.073726 5.620264 8.821237 38 H 8.809284 10.877795 5.824970 3.481227 9.984909 39 H 7.095640 9.354119 4.862769 3.484677 8.225518 40 H 5.515255 7.699751 2.492518 5.633741 6.776267 41 H 3.965558 4.901127 4.926613 10.764119 4.542936 42 H 6.489406 5.761334 8.250322 14.929346 6.365845 43 H 6.061391 5.212351 7.413741 14.637416 6.087049 44 H 3.281491 3.902379 3.765401 10.639928 4.106206 45 H 2.609662 4.194216 2.692439 8.935572 3.808064 46 H 5.622640 7.067059 2.926167 9.532407 6.707714 47 H 6.655159 7.842924 3.442566 10.482134 7.720814 48 H 5.889242 6.796282 4.133906 11.228977 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434333 1.547732 0.000000 14 C 4.696653 2.529394 1.560583 0.000000 15 C 5.864384 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056519 4.643607 4.773669 3.904012 4.684165 18 C 6.702761 4.262980 4.240913 3.657030 4.327076 19 C 10.731176 8.840029 8.887348 8.883174 9.192002 20 C 7.543049 5.242794 5.253155 4.913395 5.438853 21 C 8.522856 6.303620 6.508276 6.130718 6.727523 22 C 9.478049 7.376854 7.568558 7.321250 7.830975 23 C 9.563511 7.551200 7.590086 7.509487 7.869141 24 C 8.703763 6.694673 6.549640 6.559685 6.806574 25 C 7.658304 5.494579 5.295478 5.201500 5.506333 26 C 3.282515 2.527398 1.516877 2.515965 3.004962 27 C 4.006186 3.633793 2.525196 3.555856 3.570381 28 C 4.588026 4.769668 3.793192 4.696824 4.574577 29 C 4.606999 5.105484 4.333715 5.071826 5.082256 30 C 3.983283 4.384746 3.832076 4.405578 4.702849 31 C 3.269319 3.083170 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122991 6.638065 7.567841 33 H 1.077285 2.825529 3.692184 4.707538 5.891278 34 H 4.685745 2.629668 1.919821 2.489254 3.020655 35 H 4.640014 2.755355 2.157844 1.089808 2.154425 36 H 7.922974 5.584526 5.823660 4.937166 5.689671 37 H 8.692472 6.476438 6.810678 6.305113 7.012925 38 H 10.300713 8.246721 8.533935 8.253626 8.808257 39 H 9.012164 7.143619 6.881370 7.027712 7.141150 40 H 7.121622 4.993606 4.564438 4.567916 4.731931 41 H 4.508369 3.890295 2.720843 3.782161 3.658524 42 H 5.430363 6.152464 5.413039 6.115313 6.038827 43 H 4.444122 5.043215 4.676256 5.093723 5.453811 44 H 2.644464 1.086535 2.182126 2.665136 4.135381 45 H 3.275129 1.087446 2.157118 2.844000 4.210129 46 H 6.175318 4.172207 2.769833 2.157075 1.088250 47 H 6.753514 4.687292 3.498993 2.164362 1.088462 48 H 5.815334 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708829 1.398606 22 C 5.964292 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520773 4.937247 3.753167 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192244 5.725321 10.266960 6.739079 27 C 4.829671 7.190754 6.535542 10.546589 7.370391 28 C 6.072751 8.468967 7.879739 11.890321 8.746487 29 C 6.522133 8.910454 8.509881 12.909594 9.522338 30 C 5.827313 8.131684 7.910423 12.690183 9.049160 31 C 4.498134 6.778733 6.559769 11.432954 7.716134 32 H 7.052062 8.484810 7.715517 10.082906 8.017586 33 H 5.477828 7.192279 7.023125 11.447341 8.015553 34 H 2.482998 4.227710 3.217157 7.095504 3.813923 35 H 2.117254 4.258444 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052532 4.635228 2.666325 3.396783 39 H 6.157504 5.874779 4.619336 2.667608 3.396989 40 H 3.755091 4.029919 2.675849 4.581717 2.143747 41 H 4.850898 7.107888 6.276035 9.815122 6.929836 42 H 7.579456 9.970223 9.581980 13.932390 10.590949 43 H 6.471762 8.679162 8.599748 13.561359 9.809287 44 H 3.046473 4.663589 4.600950 9.540908 5.745927 45 H 2.627861 3.925952 3.451819 7.858050 4.312709 46 H 2.745335 4.785567 4.143150 8.473834 5.016528 47 H 2.699555 4.527732 4.395861 9.378637 5.559747 48 H 3.427597 5.714345 5.376034 10.151439 6.476096 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015682 9.055818 9.006736 7.895911 6.684599 27 C 8.710174 9.624350 9.379923 8.153302 7.059977 28 C 10.087082 11.006005 10.744003 9.499086 8.426175 29 C 10.820709 11.836555 11.702808 10.517657 9.367345 30 C 10.277199 11.386844 11.413546 10.326473 9.094307 31 C 8.920622 10.049482 10.131253 9.093659 7.833716 32 H 8.931010 9.494569 9.221107 8.336512 7.697397 33 H 8.978459 10.029714 10.220487 9.389352 8.261609 34 H 5.155908 6.033414 5.851865 4.713765 3.531407 35 H 6.800915 8.063123 8.378447 7.512700 6.140756 36 H 2.911762 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861775 3.384607 2.137186 1.079696 41 H 8.292179 9.094484 8.717551 7.434481 6.438746 42 H 11.895464 12.902703 12.743291 11.538724 10.407948 43 H 10.986014 12.145942 12.257736 11.220815 9.958769 44 H 6.703888 7.875564 8.210778 7.454153 6.206322 45 H 5.301625 6.350081 6.570032 5.804405 4.638495 46 H 6.367089 7.341738 7.213434 6.059487 4.839774 47 H 6.751956 7.895624 8.041586 7.077755 5.777302 48 H 7.782850 8.869995 8.853418 7.735772 6.466146 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156850 5.156671 5.741451 6.295170 6.289714 33 H 3.372185 4.275065 4.701559 4.417257 3.537063 34 H 3.182257 3.590987 4.972768 5.854648 5.615363 35 H 2.707921 3.937362 4.875456 4.947003 4.035572 36 H 7.235233 8.259377 9.530763 9.937013 9.109775 37 H 8.321547 9.153186 10.512210 11.130719 10.464727 38 H 10.034553 10.649946 12.032424 12.830723 12.332771 39 H 8.115922 8.191260 9.489109 10.602102 10.550867 40 H 5.859777 6.114916 7.462970 8.459448 8.282710 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230877 4.258357 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359913 3.613784 4.719058 5.486408 5.324580 47 H 3.996870 4.613472 5.525063 5.914068 5.448597 48 H 2.664278 3.040384 3.797228 4.216027 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744115 0.000000 33 H 2.917114 4.151684 0.000000 34 H 4.416983 5.363591 5.229084 0.000000 35 H 2.800941 7.010843 4.403123 3.497062 0.000000 36 H 7.760232 9.330585 8.029706 5.263601 5.198595 37 H 9.090262 9.370283 9.046088 5.701010 6.825395 38 H 10.980995 10.308117 10.831909 7.062003 8.935435 39 H 9.390418 8.351454 9.764867 4.975073 8.040532 40 H 7.078873 7.175733 7.736555 2.709670 5.586506 41 H 3.358035 5.072397 4.972029 3.152424 4.414309 42 H 3.376654 6.981735 5.190699 6.903741 5.944638 43 H 2.129093 6.970799 3.771647 6.532972 4.526658 44 H 2.967608 5.151717 2.549484 3.531441 2.453361 45 H 4.131515 4.674180 3.711520 2.388707 3.253968 46 H 4.352682 7.436743 6.379503 2.562877 3.053879 47 H 4.501122 8.583168 6.690110 3.850258 2.510663 48 H 3.199862 7.605599 5.764111 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289723 0.000000 40 H 4.764336 4.284693 4.941952 2.467358 0.000000 41 H 8.181140 8.846395 10.143863 7.368284 5.441925 42 H 10.992162 12.208873 13.901608 11.584580 9.481003 43 H 9.604303 11.088619 13.058011 11.499163 9.193473 44 H 5.524534 6.708746 8.680312 7.995826 5.790257 45 H 4.823585 5.486693 7.197596 6.331299 4.286085 46 H 5.803037 6.808362 8.363381 6.283047 3.964196 47 H 5.430676 6.943129 8.821895 7.489641 5.120687 48 H 6.718788 8.075276 9.859780 7.988864 5.621885 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240350 4.710691 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375705 6.438427 6.187959 4.650315 4.327087 47 H 4.724578 6.817900 6.074934 4.769782 4.903834 48 H 3.318901 5.105522 4.706291 4.427597 4.774523 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458386335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059980683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000017 -0.000024 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. 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 3096 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 1662. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 0.000003558 0.000001101 2 9 0.000002052 0.000002989 0.000001405 3 9 -0.000001263 -0.000000786 -0.000000414 4 8 -0.000000372 -0.000000790 -0.000000264 5 7 0.000002682 -0.000000856 0.000000945 6 7 0.000003015 -0.000002442 -0.000000317 7 7 0.000004666 -0.000001845 0.000000728 8 7 -0.000000920 0.000000646 -0.000000120 9 7 -0.000002982 -0.000005504 -0.000002340 10 6 0.000003936 -0.000002621 0.000000127 11 6 0.000004340 -0.000000758 0.000000265 12 6 0.000002125 0.000000641 0.000000612 13 6 0.000000089 0.000000595 0.000000423 14 6 -0.000000425 0.000002289 0.000000444 15 6 -0.000002465 0.000002322 0.000000140 16 6 -0.000000832 0.000001854 0.000000569 17 6 -0.000000477 0.000002200 0.000000534 18 6 -0.000000929 0.000000848 0.000000017 19 6 -0.000002613 -0.000004432 -0.000001828 20 6 -0.000001446 -0.000000536 -0.000000463 21 6 -0.000001038 -0.000000573 -0.000000308 22 6 -0.000001671 -0.000001751 -0.000000864 23 6 -0.000002063 -0.000003198 -0.000001361 24 6 -0.000002648 -0.000003003 -0.000001746 25 6 -0.000001953 -0.000001931 -0.000001107 26 6 0.000000486 0.000000820 0.000000337 27 6 -0.000000392 -0.000000199 -0.000000034 28 6 -0.000000205 0.000000150 -0.000000372 29 6 0.000000569 0.000001275 0.000000576 30 6 0.000001275 0.000002325 0.000001084 31 6 0.000001137 0.000002160 0.000000670 32 1 0.000004213 -0.000004192 -0.000000233 33 1 0.000004511 0.000000890 0.000001276 34 1 -0.000000843 -0.000000709 -0.000000483 35 1 0.000000036 0.000003114 0.000000923 36 1 -0.000000287 0.000002538 0.000000723 37 1 -0.000000363 0.000000349 0.000000012 38 1 -0.000001173 -0.000001890 -0.000000763 39 1 -0.000003096 -0.000004084 -0.000001943 40 1 -0.000002413 -0.000001803 -0.000001055 41 1 -0.000001139 -0.000001013 -0.000000500 42 1 0.000000586 0.000001450 0.000000542 43 1 0.000002024 0.000003229 0.000001434 44 1 0.000002581 0.000001500 0.000001068 45 1 0.000001883 -0.000000124 0.000000384 46 1 -0.000002943 0.000001320 -0.000000294 47 1 -0.000002895 0.000003456 0.000000335 48 1 -0.000002296 0.000002522 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005504 RMS 0.000001879 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 0.000000066 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= 1.14D-11 DEPred=-2.61D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.82847651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49024 0.50976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45873 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-3.14140 D97 0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00082 D98 -3.13378 0.00000 0.00000 -0.00000 0.00000 -3.13378 D99 3.13995 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D102 -0.01127 -0.00000 -0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000027 0.000004 NO Predicted change in Energy=-2.148879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099831 6.702084 2 9 0 -1.709365 11.024750 3.033186 3 9 0 2.316040 9.186774 -0.080006 4 8 0 1.179733 8.318064 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070223 5.349721 7 7 0 2.169866 13.016207 4.216802 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571157 4.011331 12.033616 10 6 0 2.970085 12.136226 4.868181 11 6 0 0.988196 12.440466 4.307642 12 6 0 0.046273 10.312481 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255334 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069783 18 6 0 -0.875850 7.028293 7.794871 19 6 0 2.817530 4.523250 11.316924 20 6 0 0.070060 6.386976 8.713326 21 6 0 -0.202992 6.285344 10.081249 22 6 0 0.691513 5.673567 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174767 5.253233 9.071251 25 6 0 1.270557 5.864717 8.222998 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990396 28 6 0 1.312077 9.638368 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617434 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257242 32 1 0 4.028819 12.286895 4.998388 33 1 0 0.053860 12.812395 3.921342 34 1 0 1.008404 7.866705 5.325718 35 1 0 -2.084545 8.968643 4.122044 36 1 0 -2.727067 7.230020 8.978974 37 1 0 -1.115765 6.699133 10.485755 38 1 0 0.474525 5.601358 11.993166 39 1 0 3.099681 4.850714 8.684569 40 1 0 1.485481 5.937172 7.167392 41 1 0 1.940654 8.479201 2.377241 42 1 0 0.521423 10.872244 -0.870345 43 1 0 -1.345849 11.710578 0.596885 44 1 0 -0.908382 10.830182 5.203850 45 1 0 0.195546 9.918131 6.240521 46 1 0 -0.401531 6.452382 3.719463 47 1 0 -2.168102 6.508998 3.625462 48 1 0 -1.191323 7.382895 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841160 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650795 4.215839 4.781374 0.000000 5 N 5.380020 3.414396 5.618625 3.009329 0.000000 6 N 6.192354 4.683672 5.747290 3.118034 1.348478 7 N 7.487640 4.518327 5.757472 4.808686 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232549 9.015957 10.429884 10 C 7.357281 5.147798 5.797551 4.234682 2.076074 11 C 6.301043 3.302320 5.621488 4.130548 1.343359 12 C 3.965789 2.907140 5.890827 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753640 3.991416 5.466273 2.906033 5.033210 16 C 1.732056 4.203544 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947324 18 C 2.538716 6.272165 8.767034 4.106250 5.462212 19 C 8.172784 11.462224 12.324363 7.987083 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625909 10.863467 6.114803 7.253307 22 C 6.060854 9.842610 11.677599 6.992808 8.189344 23 C 6.749917 10.109854 11.270395 6.778950 8.243017 24 C 6.283564 9.211684 9.961837 5.607201 7.366568 25 C 4.971301 7.901900 9.003830 4.474273 6.315871 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605161 29 C 7.736385 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274147 6.195303 6.191481 4.912752 3.114164 33 H 6.218854 2.663354 5.854346 4.667055 2.126339 34 H 4.151507 4.755546 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015141 36 H 2.443600 7.126576 10.551158 6.055243 6.847560 37 H 4.412083 8.637367 11.384241 6.627996 7.490598 38 H 6.755334 10.698775 12.728231 8.018054 9.043286 39 H 7.106302 9.653174 9.809856 5.776401 7.690970 40 H 4.913045 7.292609 7.985895 3.601560 5.789174 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697499 2.321898 6.404438 3.345359 2.051926 45 H 3.620788 3.891052 6.706746 2.572892 2.055824 46 H 4.226024 4.804993 5.412768 2.561887 5.209360 47 H 3.540343 4.577472 6.403788 3.900652 5.932791 48 H 4.648119 3.726063 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840783 6.682908 0.000000 9 N 9.796261 12.006414 7.607505 0.000000 10 C 1.318768 1.356101 6.142728 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586494 3.289153 9.915020 3.465775 13 C 3.204467 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010024 5.716711 15 C 5.695412 6.888136 3.133932 10.287089 6.729204 16 C 4.965313 6.461595 1.301107 8.866071 6.183431 17 C 6.448911 8.093890 2.300771 7.744608 7.703642 18 C 5.726566 7.611444 1.376269 6.844333 7.031906 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204462 8.280980 2.455568 5.378261 7.499944 21 C 7.201167 9.237245 3.728508 4.819447 8.454425 22 C 7.945701 10.063159 4.866930 3.500989 9.153908 23 C 7.816403 10.028656 5.071024 2.586543 8.995758 24 C 6.908102 9.155843 4.228953 3.502546 8.103945 25 C 6.045016 8.246343 2.849687 4.821681 7.312661 26 C 3.639743 4.166816 4.413382 11.320059 4.272194 27 C 4.019915 4.535688 5.173060 11.537775 4.481424 28 C 4.987098 4.958796 6.515458 12.863242 5.143177 29 C 5.577313 5.074913 7.181752 13.920877 5.598561 30 C 5.306229 4.737843 6.659900 13.749197 5.426184 31 C 4.388556 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144406 6.871434 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150307 4.720841 35 H 5.068261 5.872970 3.315120 10.915808 6.011621 36 H 7.335374 8.951994 3.340207 7.704441 8.568957 37 H 7.587727 9.486863 4.073724 5.620265 8.821184 38 H 8.809250 10.877776 5.824968 3.481228 9.984875 39 H 7.095707 9.354185 4.862769 3.484676 8.225588 40 H 5.515323 7.699812 2.492519 5.633741 6.776333 41 H 3.965574 4.901117 4.926609 10.764106 4.542944 42 H 6.489430 5.761338 8.250321 14.929341 6.365869 43 H 6.061411 5.212363 7.413744 14.637423 6.087071 44 H 3.281489 3.902382 3.765417 10.639958 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067053 2.926149 9.532372 6.707714 47 H 6.655162 7.842922 3.442552 10.482103 7.720816 48 H 5.889251 6.796279 4.133894 11.228949 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773662 3.904012 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327070 19 C 10.731207 8.840052 8.887352 8.883170 9.191977 20 C 7.543061 5.242805 5.253156 4.913392 5.438839 21 C 8.522851 6.303615 6.508269 6.130715 6.727516 22 C 9.478052 7.376857 7.568554 7.321246 7.830963 23 C 9.563537 7.551221 7.590090 7.509483 7.869120 24 C 8.703806 6.694709 6.549652 6.559682 6.806545 25 C 7.658343 5.494614 5.295491 5.201497 5.506306 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633793 2.525196 3.555856 3.570380 28 C 4.588012 4.769669 3.793192 4.696824 4.574576 29 C 4.606990 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825529 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020647 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922959 5.584509 5.823652 4.937167 5.689680 37 H 8.692447 6.476416 6.810662 6.305110 7.012925 38 H 10.300706 8.246715 8.533926 8.253622 8.808249 39 H 9.012224 7.143668 6.881390 7.027709 7.141114 40 H 7.121678 4.993658 4.564462 4.567913 4.731894 41 H 4.508352 3.890295 2.720843 3.782160 3.658523 42 H 5.430354 6.152465 5.413039 6.115312 6.038826 43 H 4.444122 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843997 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266962 6.739079 27 C 4.829670 7.190749 6.535537 10.546583 7.370386 28 C 6.072750 8.468963 7.879735 11.890314 8.746482 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827313 8.131681 7.910423 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484778 7.715503 10.082920 8.017580 33 H 5.477829 7.192277 7.023135 11.447376 8.015572 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720943 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143747 41 H 4.850897 7.107882 6.276029 9.815110 6.929827 42 H 7.579455 9.970220 9.581978 13.932385 10.590945 43 H 6.471761 8.679159 8.599749 13.561365 9.809290 44 H 3.046475 4.663580 4.600957 9.540937 5.745943 45 H 2.627856 3.925931 3.451819 7.858079 4.312722 46 H 2.745333 4.785570 4.143139 8.473801 5.016507 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714351 5.376028 10.151413 6.476083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895919 6.684608 27 C 8.710162 9.624338 9.379917 8.153303 7.059979 28 C 10.087071 11.005992 10.743996 9.499085 8.426176 29 C 10.820701 11.836547 11.702805 10.517659 9.367349 30 C 10.277194 11.386840 11.413549 10.326481 9.094315 31 C 8.920618 10.049480 10.131258 9.093670 7.833727 32 H 8.930974 9.494542 9.221115 8.336553 7.697433 33 H 8.978464 10.029727 10.220517 9.389395 8.261648 34 H 5.155895 6.033403 5.851864 4.713773 3.531418 35 H 6.800916 8.063124 8.378448 7.512700 6.140757 36 H 2.911766 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292163 9.094467 8.717540 7.434477 6.438744 42 H 11.895455 12.902694 12.743287 11.538725 10.407950 43 H 10.986011 12.145942 12.257742 11.220826 9.958779 44 H 6.703891 7.875574 8.210804 7.454191 6.206358 45 H 5.301619 6.350085 6.570058 5.804449 4.638538 46 H 6.367075 7.341718 7.213404 6.059448 4.839737 47 H 6.751953 7.895613 8.041561 7.077717 5.777267 48 H 7.782843 8.869981 8.853396 7.735742 6.466119 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156866 5.156691 5.741479 6.295201 6.289741 33 H 3.372164 4.275038 4.701529 4.417230 3.537042 34 H 3.182256 3.590985 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235227 8.259372 9.530759 9.937010 9.109772 37 H 8.321532 9.153168 10.512194 11.130705 10.464715 38 H 10.034543 10.649930 12.032408 12.830712 12.332764 39 H 8.115936 8.191266 9.489112 10.602109 10.550881 40 H 5.859794 6.114927 7.462978 8.459458 8.282724 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359914 3.613785 4.719059 5.486409 5.324581 47 H 3.996869 4.613470 5.525061 5.914067 5.448595 48 H 2.664277 3.040382 3.797226 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744136 0.000000 33 H 2.917097 4.151684 0.000000 34 H 4.416984 5.363592 5.229080 0.000000 35 H 2.800940 7.010849 4.403123 3.497061 0.000000 36 H 7.760228 9.330544 8.029702 5.263591 5.198598 37 H 9.090251 9.370220 9.046078 5.700990 6.825396 38 H 10.980989 10.308071 10.831914 7.061989 8.935436 39 H 9.390435 8.351527 9.764923 4.975090 8.040533 40 H 7.078891 7.175801 7.736606 2.709698 5.586506 41 H 3.358034 5.072413 4.972002 3.152421 4.414308 42 H 3.376654 6.981769 5.190671 6.903739 5.944638 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967607 5.151716 2.549491 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253965 46 H 4.352683 7.436746 6.379491 2.562866 3.053879 47 H 4.501121 8.583172 6.690103 3.850251 2.510663 48 H 3.199863 7.605609 5.764097 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368287 5.441934 42 H 10.992160 12.208859 13.901596 11.584585 9.481011 43 H 9.604300 11.088610 13.058007 11.499178 9.193488 44 H 5.524522 6.708733 8.680314 7.995875 5.790305 45 H 4.823560 5.486665 7.197589 6.331357 4.286148 46 H 5.803042 6.808356 8.363365 6.283001 3.964149 47 H 5.430692 6.943139 8.821891 7.489593 5.120637 48 H 6.718797 8.075276 9.859771 7.988827 5.621850 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187960 4.650316 4.327084 47 H 4.724577 6.817898 6.074933 4.769784 4.903831 48 H 3.318898 5.105521 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458507499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060101805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2372 628. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000009 0.000003404 0.000001004 2 9 0.000002104 0.000002992 0.000001344 3 9 -0.000001131 -0.000000830 -0.000000508 4 8 -0.000000544 -0.000000730 -0.000000329 5 7 0.000002979 -0.000000701 0.000000543 6 7 0.000002912 -0.000002374 -0.000000095 7 7 0.000004726 -0.000001806 0.000000606 8 7 -0.000000960 0.000000704 -0.000000142 9 7 -0.000002939 -0.000005510 -0.000002260 10 6 0.000003991 -0.000002840 0.000000048 11 6 0.000004195 -0.000000511 0.000000762 12 6 0.000002048 0.000000445 0.000000570 13 6 0.000000233 0.000000599 0.000000228 14 6 -0.000000591 0.000002166 0.000000506 15 6 -0.000002373 0.000002373 0.000000168 16 6 -0.000000724 0.000001967 0.000000397 17 6 -0.000000528 0.000002234 0.000000537 18 6 -0.000000966 0.000000768 0.000000108 19 6 -0.000002848 -0.000004289 -0.000002111 20 6 -0.000001368 -0.000000566 -0.000000441 21 6 -0.000001022 -0.000000618 -0.000000339 22 6 -0.000001334 -0.000001921 -0.000000929 23 6 -0.000002105 -0.000003180 -0.000001353 24 6 -0.000002571 -0.000003089 -0.000001353 25 6 -0.000002045 -0.000001853 -0.000001035 26 6 0.000000406 0.000000877 0.000000298 27 6 -0.000000465 -0.000000112 -0.000000068 28 6 -0.000000280 0.000000093 -0.000000057 29 6 0.000000506 0.000001337 0.000000495 30 6 0.000001287 0.000002314 0.000001043 31 6 0.000001217 0.000002061 0.000000897 32 1 0.000004208 -0.000004168 -0.000000264 33 1 0.000004466 0.000000757 0.000001254 34 1 -0.000000807 -0.000000740 -0.000000413 35 1 0.000000076 0.000003133 0.000000947 36 1 -0.000000284 0.000002591 0.000000708 37 1 -0.000000404 0.000000343 0.000000001 38 1 -0.000001174 -0.000001895 -0.000000840 39 1 -0.000003169 -0.000004030 -0.000001928 40 1 -0.000002414 -0.000001769 -0.000001104 41 1 -0.000001114 -0.000001041 -0.000000559 42 1 0.000000569 0.000001465 0.000000535 43 1 0.000002039 0.000003237 0.000001418 44 1 0.000002573 0.000001509 0.000001042 45 1 0.000001880 -0.000000063 0.000000431 46 1 -0.000002980 0.000001304 -0.000000299 47 1 -0.000002945 0.000003400 0.000000321 48 1 -0.000002341 0.000002559 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005510 RMS 0.000001875 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 0.000000035 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= -1.82D-11 DEPred=-2.15D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.99259824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 -0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 -0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 -0.00000 1.85707 A3 1.91579 -0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 -0.00000 2.12590 A5 2.23889 0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 -0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12090 A11 2.14983 0.00000 0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 0.00000 0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 -0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 0.00000 0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A18 1.93106 0.00000 0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A25 1.93929 0.00000 0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 0.00000 0.00000 1.91716 A29 1.87942 0.00000 0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 -0.00000 0.00000 -0.00000 -0.00000 1.91625 A31 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 -0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A38 1.89457 0.00000 0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 -0.00000 0.00000 -0.00000 -0.00000 1.98554 A40 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A41 2.14847 -0.00000 0.00000 0.00000 0.00000 2.14848 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 -0.00000 0.00000 0.00000 0.00000 2.24734 A45 1.98944 -0.00000 0.00000 -0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 0.00000 -0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A50 2.07550 -0.00000 0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A61 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A63 2.10798 -0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 0.00000 0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 -0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A74 2.13955 -0.00000 0.00000 0.00000 0.00000 2.13955 A75 2.06317 -0.00000 0.00000 -0.00000 -0.00000 2.06317 A76 2.09875 -0.00000 0.00000 0.00000 0.00000 2.09875 A77 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 -0.00000 0.00000 0.00000 0.00000 2.07762 A79 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 D1 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.13358 -0.00000 0.00000 -0.00001 -0.00001 3.13357 D3 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D4 -3.11885 0.00000 0.00000 -0.00000 -0.00000 -3.11885 D5 1.22531 0.00000 0.00000 -0.00001 -0.00001 1.22530 D6 -0.87094 -0.00000 0.00000 -0.00001 -0.00001 -0.87095 D7 -2.95284 0.00000 0.00000 -0.00001 -0.00001 -2.95285 D8 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D9 3.07647 0.00000 0.00000 -0.00000 -0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000038 0.000004 NO Predicted change in Energy=-1.220848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901379 8.099793 6.702070 2 9 0 -1.709350 11.024767 3.033207 3 9 0 2.316017 9.186769 -0.080022 4 8 0 1.179726 8.318040 4.482400 5 7 0 1.080751 11.283591 4.984202 6 7 0 2.361093 11.070186 5.349684 7 7 0 2.169886 13.016192 4.216806 8 7 0 -0.477958 7.325382 6.511307 9 7 0 3.571167 4.011388 12.033642 10 6 0 2.970112 12.136192 4.868150 11 6 0 0.988213 12.440460 4.307663 12 6 0 0.046294 10.312465 5.238154 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255448 8.315260 4.392886 15 6 0 -1.255358 7.085055 3.484838 16 6 0 -1.424486 7.891930 5.821390 17 6 0 -2.169811 7.374103 8.069770 18 6 0 -0.875858 7.028282 7.794867 19 6 0 2.817537 4.523294 11.316944 20 6 0 0.070055 6.386976 8.713328 21 6 0 -0.203022 6.285303 10.081242 22 6 0 0.691487 5.673540 10.937462 23 6 0 1.888505 5.153268 10.435217 24 6 0 2.174797 5.253303 9.071274 25 6 0 1.270583 5.864772 8.223014 26 6 0 0.188449 9.632091 2.808211 27 6 0 1.219070 9.180631 1.990386 28 6 0 1.312063 9.638368 0.689182 29 6 0 0.412570 10.539341 0.150882 30 6 0 -0.617432 11.000322 0.958865 31 6 0 -0.707415 10.540694 2.257254 32 1 0 4.028851 12.286849 4.998334 33 1 0 0.053871 12.812404 3.921391 34 1 0 1.008402 7.866687 5.325707 35 1 0 -2.084546 8.968656 4.122052 36 1 0 -2.727089 7.229973 8.978955 37 1 0 -1.115820 6.699047 10.485738 38 1 0 0.474477 5.601298 11.993159 39 1 0 3.099734 4.850827 8.684602 40 1 0 1.485528 5.937259 7.167415 41 1 0 1.940637 8.479183 2.377222 42 1 0 0.521413 10.872264 -0.870339 43 1 0 -1.345841 11.710608 0.596908 44 1 0 -0.908359 10.830174 5.203866 45 1 0 0.195573 9.918110 6.240521 46 1 0 -0.401560 6.452381 3.719443 47 1 0 -2.168131 6.509014 3.625455 48 1 0 -1.191352 7.382910 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841174 0.000000 3 F 8.625515 5.410546 0.000000 4 O 4.650805 4.215838 4.781374 0.000000 5 N 5.380056 3.414387 5.618621 3.009334 0.000000 6 N 6.192398 4.683656 5.747260 3.118030 1.348478 7 N 7.487673 4.518313 5.757479 4.808699 2.185639 8 N 2.551289 5.224840 7.397072 2.801741 4.519850 9 N 9.329232 12.572954 13.232567 9.015958 10.429847 10 C 7.357322 5.147781 5.797528 4.234686 2.076073 11 C 6.301071 3.302313 5.621507 4.130563 1.343359 12 C 3.965822 2.907138 5.890826 2.415278 1.441416 13 C 3.993313 2.857719 4.868010 1.403926 2.493366 14 C 2.843913 3.065319 5.789801 2.436821 3.823410 15 C 3.753619 3.991417 5.466274 2.906032 5.033210 16 C 1.732056 4.203544 7.105958 2.959119 4.298890 17 C 1.712432 6.237495 9.477738 4.997963 5.947350 18 C 2.538716 6.272161 8.767041 4.106256 5.462217 19 C 8.172785 11.462205 12.324380 7.987084 9.424524 20 C 3.975968 7.545804 9.497693 4.781331 6.237365 21 C 4.689596 8.625911 10.863487 6.114822 7.253328 22 C 6.060853 9.842606 11.677621 6.992824 8.189353 23 C 6.749918 10.109838 11.270410 6.778952 8.242991 24 C 6.283566 9.211658 9.961843 5.607187 7.366510 25 C 4.971304 7.901876 9.003832 4.474257 6.315816 26 C 5.201645 2.364701 3.614795 2.347822 2.873776 27 C 6.351871 3.614409 2.343058 2.637374 3.661216 28 C 7.501675 4.067615 1.342959 4.018617 4.605156 29 C 7.736389 3.611922 2.346460 4.927956 4.935722 30 C 6.827436 2.344307 3.601858 4.779091 4.378059 31 C 5.525203 1.356578 4.054270 3.667801 3.344500 32 H 8.274191 6.195282 6.191444 4.912753 3.114164 33 H 6.218873 2.663356 5.854386 4.667075 2.126339 34 H 4.151518 4.755544 5.716150 0.971719 3.434689 35 H 2.842293 2.356682 6.088510 3.347929 4.015138 36 H 2.443599 7.126583 10.551163 6.055255 6.847592 37 H 4.412081 8.637381 11.384267 6.628027 7.490652 38 H 6.755332 10.698778 12.728258 8.018077 9.043312 39 H 7.106305 9.653139 9.809854 5.776374 7.690884 40 H 4.913050 7.292576 7.985886 3.601520 5.789087 41 H 6.503335 4.498079 2.584499 2.244265 3.924341 42 H 8.760336 4.498581 2.585749 5.967349 5.895566 43 H 7.261590 2.556965 4.498578 5.743262 5.031803 44 H 3.697529 2.321899 6.404440 3.345359 2.051926 45 H 3.620831 3.891052 6.706743 2.572891 2.055825 46 H 4.226005 4.804992 5.412766 2.561885 5.209362 47 H 3.540308 4.577473 6.403789 3.900651 5.932791 48 H 4.648099 3.726062 4.680298 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840778 6.682899 0.000000 9 N 9.796234 12.006374 7.607506 0.000000 10 C 1.318768 1.356101 6.142723 10.849792 0.000000 11 C 2.201876 1.317602 5.759316 11.722272 2.081982 12 C 2.438211 3.586494 3.289137 9.914987 3.465775 13 C 3.204459 4.416964 2.956862 9.967427 4.226269 14 C 4.645906 5.819165 2.464154 10.010029 5.716708 15 C 5.695405 6.888139 3.133947 10.287120 6.729200 16 C 4.965322 6.461599 1.301107 8.866072 6.183439 17 C 6.448952 8.093916 2.300771 7.744609 7.703679 18 C 5.726583 7.611448 1.376270 6.844333 7.031920 19 C 8.870080 11.088766 6.465766 1.159165 9.978298 20 C 6.204466 8.280972 2.455569 5.378261 7.499947 21 C 7.201210 9.237271 3.728510 4.819446 8.454467 22 C 7.945730 10.063172 4.866932 3.500989 9.153937 23 C 7.816387 10.028629 5.071025 2.586543 8.995741 24 C 6.908043 9.155782 4.228954 3.502546 8.103884 25 C 6.044962 8.246288 2.849687 4.821681 7.312607 26 C 3.639723 4.166818 4.413380 11.320056 4.272179 27 C 4.019890 4.535695 5.173062 11.537782 4.481407 28 C 4.987068 4.958799 6.515460 12.863251 5.143153 29 C 5.577283 5.074908 7.181753 13.920879 5.598533 30 C 5.306202 4.737832 6.659898 13.749190 5.426157 31 C 4.388534 4.271627 5.337401 12.510630 4.783994 32 H 2.094071 2.144406 6.871431 10.871444 1.077299 33 H 3.224688 2.146234 6.090806 12.475491 3.139757 34 H 3.477463 5.394081 1.976847 8.150307 4.720840 35 H 5.068255 5.872966 3.315119 10.915807 6.011615 36 H 7.335423 8.952026 3.340207 7.704442 8.569003 37 H 7.587807 9.486923 4.073728 5.620264 8.821263 38 H 8.809302 10.877809 5.824971 3.481227 9.984928 39 H 7.095611 9.354091 4.862768 3.484677 8.225488 40 H 5.515224 7.699724 2.492517 5.633741 6.776237 41 H 3.965553 4.901130 4.926613 10.764120 4.542934 42 H 6.489398 5.761331 8.250322 14.929345 6.365838 43 H 6.061385 5.212346 7.413741 14.637413 6.087042 44 H 3.281491 3.902379 3.765397 10.639917 4.106206 45 H 2.609663 4.194216 2.692435 8.935561 3.808065 46 H 5.622638 7.067059 2.926170 9.532414 6.707713 47 H 6.655157 7.842924 3.442569 10.482141 7.720813 48 H 5.889239 6.796282 4.133908 11.228982 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864385 3.896741 2.549638 1.529038 0.000000 16 C 5.366713 2.891772 2.504521 1.499468 2.477727 17 C 7.056524 4.643613 4.773672 3.904012 4.684162 18 C 6.702762 4.262980 4.240913 3.657030 4.327077 19 C 10.731167 8.840021 8.887345 8.883174 9.192006 20 C 7.543047 5.242791 5.253155 4.913395 5.438855 21 C 8.522864 6.303625 6.508281 6.130719 6.727523 22 C 9.478053 7.376857 7.568561 7.321251 7.830976 23 C 9.563505 7.551194 7.590084 7.509487 7.869146 24 C 8.703746 6.694659 6.549633 6.559685 6.806581 25 C 7.658288 5.494565 5.295471 5.201500 5.506340 26 C 3.282516 2.527398 1.516877 2.515965 3.004962 27 C 4.006189 3.633793 2.525196 3.555856 3.570380 28 C 4.588028 4.769668 3.793192 4.696824 4.574577 29 C 4.607000 5.105484 4.333715 5.071826 5.082257 30 C 3.983282 4.384745 3.832076 4.405578 4.702850 31 C 3.269319 3.083169 2.547179 3.132702 3.707916 32 H 3.121875 4.451569 5.122990 6.638064 7.567839 33 H 1.077285 2.825529 3.692187 4.707539 5.891280 34 H 4.685746 2.629667 1.919820 2.489254 3.020655 35 H 4.640013 2.755356 2.157844 1.089807 2.154425 36 H 7.922980 5.584533 5.823663 4.937166 5.689668 37 H 8.692490 6.476452 6.810687 6.305115 7.012922 38 H 10.300723 8.246728 8.533940 8.253628 8.808257 39 H 9.012139 7.143598 6.881360 7.027712 7.141159 40 H 7.121596 4.993584 4.564426 4.567915 4.731942 41 H 4.508373 3.890295 2.720843 3.782160 3.658523 42 H 5.430364 6.152464 5.413039 6.115313 6.038827 43 H 4.444119 5.043214 4.676256 5.093723 5.453812 44 H 2.644463 1.086535 2.182126 2.665135 4.135381 45 H 3.275128 1.087446 2.157118 2.844001 4.210130 46 H 6.175319 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164362 1.088462 48 H 5.815335 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016581 2.496445 3.708829 1.398606 22 C 5.964293 4.393472 3.764014 2.446868 2.417011 23 C 6.305837 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937248 3.753167 2.447256 2.417287 25 C 4.140116 3.760036 2.478765 3.710126 1.397988 26 C 3.835227 6.192245 5.725322 10.266959 6.739079 27 C 4.829671 7.190755 6.535543 10.546590 7.370392 28 C 6.072751 8.468968 7.879740 11.890322 8.746488 29 C 6.522133 8.910455 8.509881 12.909594 9.522338 30 C 5.827313 8.131685 7.910423 12.690181 9.049159 31 C 4.498134 6.778735 6.559769 11.432951 7.716134 32 H 7.052064 8.484821 7.715523 10.082901 8.017589 33 H 5.477828 7.192282 7.023124 11.447331 8.015550 34 H 2.482999 4.227713 3.217159 7.095503 3.813924 35 H 2.117254 4.258444 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598119 2.933465 37 H 4.824353 2.720937 2.721537 4.571225 2.155255 38 H 6.851553 5.052531 4.635228 2.666325 3.396783 39 H 6.157504 5.874780 4.619336 2.667608 3.396989 40 H 3.755091 4.029921 2.675849 4.581717 2.143748 41 H 4.850898 7.107889 6.276037 9.815123 6.929837 42 H 7.579456 9.970224 9.581981 13.932389 10.590949 43 H 6.471762 8.679163 8.599749 13.561356 9.809286 44 H 3.046473 4.663592 4.600948 9.540899 5.745922 45 H 2.627864 3.925960 3.451820 7.858040 4.312706 46 H 2.745334 4.785564 4.143151 8.473841 5.016531 47 H 2.699554 4.527727 4.395861 9.378644 5.559750 48 H 3.427597 5.714343 5.376035 10.151443 6.476098 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015686 9.055821 9.006735 7.895905 6.684594 27 C 8.710179 9.624354 9.379923 8.153299 7.059973 28 C 10.087087 11.006009 10.744004 9.499083 8.426172 29 C 10.820713 11.836559 11.702808 10.517653 9.367342 30 C 10.277203 11.386846 11.413545 10.326468 9.094302 31 C 8.920625 10.049484 10.131251 9.093653 7.833710 32 H 8.931028 9.494583 9.221104 8.336494 7.697381 33 H 8.978463 10.029715 10.220478 9.389336 8.261594 34 H 5.155913 6.033418 5.851865 4.713760 3.531401 35 H 6.800916 8.063123 8.378447 7.512699 6.140755 36 H 2.911760 4.236141 5.266603 5.286230 4.291457 37 H 1.080740 2.126517 3.379046 3.862518 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141714 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292184 9.094489 8.717553 7.434478 6.438743 42 H 11.895468 12.902706 12.743291 11.538721 10.407944 43 H 10.986017 12.145944 12.257734 11.220809 9.958763 44 H 6.703891 7.875564 8.210770 7.454139 6.206308 45 H 5.301632 6.350084 6.570024 5.804388 4.638477 46 H 6.367089 7.341740 7.213440 6.059496 4.839783 47 H 6.751954 7.895623 8.041592 7.077766 5.777313 48 H 7.782851 8.869996 8.853423 7.735779 6.466152 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156846 5.156666 5.741444 6.295162 6.289706 33 H 3.372191 4.275072 4.701566 4.417264 3.537068 34 H 3.182257 3.590987 4.972769 5.854648 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035572 36 H 7.235235 8.259378 9.530764 9.937014 9.109777 37 H 8.321555 9.153194 10.512218 11.130727 10.464734 38 H 10.034559 10.649953 12.032430 12.830729 12.332775 39 H 8.115913 8.191253 9.489103 10.602095 10.550859 40 H 5.859766 6.114907 7.462963 8.459441 8.282701 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433403 5.669407 6.125089 5.452343 46 H 3.359913 3.613783 4.719058 5.486408 5.324581 47 H 3.996870 4.613471 5.525062 5.914069 5.448597 48 H 2.664278 3.040383 3.797228 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744109 0.000000 33 H 2.917118 4.151684 0.000000 34 H 4.416983 5.363591 5.229086 0.000000 35 H 2.800940 7.010841 4.403123 3.497062 0.000000 36 H 7.760234 9.330598 8.029709 5.263603 5.198595 37 H 9.090269 9.370313 9.046102 5.701019 6.825397 38 H 10.980999 10.308139 10.831915 7.062009 8.935436 39 H 9.390409 8.351422 9.764843 4.975064 8.040531 40 H 7.078863 7.175702 7.736533 2.709656 5.586505 41 H 3.358034 5.072394 4.972036 3.152424 4.414308 42 H 3.376654 6.981726 5.190705 6.903741 5.944638 43 H 2.129093 6.970791 3.771650 6.532972 4.526658 44 H 2.967609 5.151717 2.549483 3.531440 2.453362 45 H 4.131515 4.674181 3.711520 2.388705 3.253970 46 H 4.352683 7.436741 6.379506 2.562877 3.053879 47 H 4.501123 8.583167 6.690112 3.850258 2.510663 48 H 3.199863 7.605596 5.764115 3.660773 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269022 0.000000 38 H 4.689139 2.450798 0.000000 39 H 6.300701 4.942762 4.289723 0.000000 40 H 4.764339 4.284693 4.941952 2.467357 0.000000 41 H 8.181142 8.846403 10.143870 7.368278 5.441917 42 H 10.992164 12.208880 13.901614 11.584574 9.480996 43 H 9.604304 11.088626 13.058015 11.499154 9.193464 44 H 5.524539 6.708757 8.680315 7.995806 5.790237 45 H 4.823594 5.486710 7.197603 6.331275 4.286058 46 H 5.803034 6.808359 8.363381 6.283060 3.964210 47 H 5.430670 6.943122 8.821892 7.489656 5.120704 48 H 6.718785 8.075274 9.859781 7.988873 5.621894 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375704 6.438428 6.187960 4.650315 4.327087 47 H 4.724577 6.817900 6.074935 4.769782 4.903835 48 H 3.318899 5.105522 4.706292 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459085556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060679890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2409 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000115 0.000003545 0.000001060 2 9 0.000002033 0.000002995 0.000001412 3 9 -0.000001236 -0.000000796 -0.000000416 4 8 -0.000000429 -0.000000818 -0.000000282 5 7 0.000002623 -0.000000876 0.000000824 6 7 0.000003000 -0.000002404 -0.000000183 7 7 0.000004716 -0.000001818 0.000000645 8 7 -0.000000970 0.000000599 -0.000000012 9 7 -0.000002973 -0.000005523 -0.000002326 10 6 0.000003984 -0.000002641 0.000000094 11 6 0.000004300 -0.000000714 0.000000417 12 6 0.000002071 0.000000574 0.000000602 13 6 0.000000155 0.000000726 0.000000455 14 6 -0.000000440 0.000002233 0.000000415 15 6 -0.000002417 0.000002295 0.000000128 16 6 -0.000000768 0.000001898 0.000000562 17 6 -0.000000342 0.000002196 0.000000539 18 6 -0.000000932 0.000000827 -0.000000003 19 6 -0.000002504 -0.000004496 -0.000001745 20 6 -0.000001441 -0.000000519 -0.000000552 21 6 -0.000001004 -0.000000571 -0.000000346 22 6 -0.000001699 -0.000001729 -0.000000802 23 6 -0.000002176 -0.000003142 -0.000001370 24 6 -0.000002639 -0.000003005 -0.000001863 25 6 -0.000002040 -0.000001900 -0.000001080 26 6 0.000000377 0.000000845 0.000000393 27 6 -0.000000391 -0.000000178 -0.000000063 28 6 -0.000000286 0.000000235 -0.000000411 29 6 0.000000551 0.000001257 0.000000616 30 6 0.000001332 0.000002277 0.000001064 31 6 0.000001242 0.000002111 0.000000641 32 1 0.000004213 -0.000004189 -0.000000234 33 1 0.000004515 0.000000851 0.000001261 34 1 -0.000000828 -0.000000700 -0.000000487 35 1 0.000000027 0.000003122 0.000000929 36 1 -0.000000293 0.000002552 0.000000717 37 1 -0.000000369 0.000000366 0.000000016 38 1 -0.000001149 -0.000001888 -0.000000788 39 1 -0.000003094 -0.000004103 -0.000001929 40 1 -0.000002421 -0.000001814 -0.000001030 41 1 -0.000001103 -0.000001044 -0.000000495 42 1 0.000000577 0.000001439 0.000000580 43 1 0.000002023 0.000003228 0.000001429 44 1 0.000002645 0.000001480 0.000001073 45 1 0.000001877 -0.000000083 0.000000345 46 1 -0.000002972 0.000001330 -0.000000298 47 1 -0.000002921 0.000003440 0.000000333 48 1 -0.000002307 0.000002533 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005523 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000070 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= -1.68D-11 DEPred=-1.22D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.73806791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29555 0.70445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 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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 0.000026 0.000004 NO Predicted change in Energy=-3.310051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099820 6.702080 2 9 0 -1.709360 11.024756 3.033193 3 9 0 2.316032 9.186771 -0.080011 4 8 0 1.179731 8.318058 4.482411 5 7 0 1.080735 11.283605 4.984204 6 7 0 2.361072 11.070212 5.349710 7 7 0 2.169873 13.016203 4.216802 8 7 0 -0.477957 7.325379 6.511306 9 7 0 3.571160 4.011348 12.033623 10 6 0 2.970093 12.136216 4.868171 11 6 0 0.988201 12.440464 4.307647 12 6 0 0.046280 10.312477 5.238152 13 6 0 0.063993 9.133618 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255341 7.085049 3.484845 16 6 0 -1.424483 7.891935 5.821392 17 6 0 -2.169800 7.374128 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523263 11.316929 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203002 6.285330 10.081247 22 6 0 0.691504 5.673557 10.937462 23 6 0 1.888502 5.153247 10.435207 24 6 0 2.174777 5.253256 9.071258 25 6 0 1.270566 5.864735 8.223003 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312072 9.638367 0.689187 29 6 0 0.412575 10.539330 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707418 10.540685 2.257246 32 1 0 4.028829 12.286881 4.998372 33 1 0 0.053864 12.812398 3.921355 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084546 8.968647 4.122046 36 1 0 -2.727074 7.230006 8.978969 37 1 0 -1.115783 6.699103 10.485749 38 1 0 0.474509 5.601336 11.993163 39 1 0 3.099698 4.850752 8.684579 40 1 0 1.485496 5.937201 7.167399 41 1 0 1.940648 8.479196 2.377236 42 1 0 0.521420 10.872249 -0.870344 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908375 10.830180 5.203855 45 1 0 0.195554 9.918126 6.240521 46 1 0 -0.401540 6.452382 3.719459 47 1 0 -2.168110 6.509003 3.625460 48 1 0 -1.191331 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380031 3.414393 5.618625 3.009330 0.000000 6 N 6.192367 4.683667 5.747282 3.118033 1.348478 7 N 7.487650 4.518322 5.757474 4.808689 2.185639 8 N 2.551289 5.224846 7.397068 2.801741 4.519858 9 N 9.329232 12.572968 13.232553 9.015957 10.429873 10 C 7.357294 5.147793 5.797545 4.234683 2.076074 11 C 6.301051 3.302317 5.621494 4.130552 1.343359 12 C 3.965799 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789801 2.436821 3.823410 15 C 3.753635 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959119 4.298887 17 C 1.712432 6.237491 9.477734 4.997957 5.947333 18 C 2.538716 6.272164 8.767036 4.106252 5.462214 19 C 8.172784 11.462218 12.324368 7.987083 9.424547 20 C 3.975968 7.545810 9.497686 4.781328 6.237372 21 C 4.689597 8.625911 10.863473 6.114809 7.253315 22 C 6.060854 9.842609 11.677606 6.992813 8.189349 23 C 6.749918 10.109849 11.270399 6.778950 8.243010 24 C 6.283564 9.211675 9.961838 5.607195 7.366549 25 C 4.971302 7.901892 9.003830 4.474267 6.315853 26 C 5.201639 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661218 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935728 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274160 6.195296 6.191472 4.912752 3.114164 33 H 6.218860 2.663355 5.854358 4.667060 2.126339 34 H 4.151510 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088510 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055247 6.847571 37 H 4.412083 8.637372 11.384249 6.628006 7.490618 38 H 6.755333 10.698777 12.728239 8.018061 9.043296 39 H 7.106303 9.653162 9.809854 5.776392 7.690942 40 H 4.913046 7.292598 7.985891 3.601546 5.789146 41 H 6.503332 4.498079 2.584499 2.244265 3.924340 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031811 44 H 3.697508 2.321898 6.404439 3.345359 2.051926 45 H 3.620801 3.891052 6.706745 2.572891 2.055824 46 H 4.226018 4.804993 5.412767 2.561886 5.209361 47 H 3.540333 4.577472 6.403787 3.900652 5.932791 48 H 4.648114 3.726064 4.680295 3.266280 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796253 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849814 0.000000 11 C 2.201876 1.317602 5.759325 11.722303 2.081982 12 C 2.438211 3.586494 3.289149 9.915010 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695410 6.888137 3.133936 10.287097 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448924 8.093899 2.300771 7.744608 7.703653 18 C 5.726572 7.611446 1.376269 6.844333 7.031911 19 C 8.870096 11.088791 6.465764 1.159165 9.978316 20 C 6.204464 8.280978 2.455568 5.378261 7.499946 21 C 7.201182 9.237255 3.728509 4.819446 8.454440 22 C 7.945711 10.063165 4.866931 3.500989 9.153919 23 C 7.816398 10.028649 5.071024 2.586543 8.995753 24 C 6.908083 9.155824 4.228953 3.502546 8.103926 25 C 6.044999 8.246325 2.849687 4.821681 7.312644 26 C 3.639737 4.166816 4.413382 11.320058 4.272189 27 C 4.019908 4.535690 5.173061 11.537776 4.481419 28 C 4.987089 4.958797 6.515458 12.863244 5.143170 29 C 5.577304 5.074912 7.181752 13.920877 5.598553 30 C 5.306221 4.737840 6.659899 13.749194 5.426176 31 C 4.388550 4.271633 5.337404 12.510637 4.784009 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475525 3.139757 34 H 3.477467 5.394078 1.976846 8.150306 4.720841 35 H 5.068259 5.872969 3.315120 10.915808 6.011620 36 H 7.335389 8.952005 3.340207 7.704441 8.568971 37 H 7.587755 9.486884 4.073725 5.620265 8.821211 38 H 8.809268 10.877789 5.824969 3.481228 9.984894 39 H 7.095676 9.354154 4.862768 3.484676 8.225555 40 H 5.515291 7.699783 2.492518 5.633741 6.776302 41 H 3.965568 4.901121 4.926610 10.764109 4.542942 42 H 6.489421 5.761336 8.250321 14.929341 6.365860 43 H 6.061403 5.212357 7.413743 14.637420 6.087063 44 H 3.281490 3.902381 3.765411 10.639945 4.106206 45 H 2.609658 4.194216 2.692448 8.935590 3.808062 46 H 5.622642 7.067054 2.926154 9.532382 6.707714 47 H 6.655160 7.842922 3.442556 10.482113 7.720815 48 H 5.889247 6.796280 4.133898 11.228957 6.768183 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056513 4.643599 4.773665 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327072 19 C 10.731195 8.840043 8.887350 8.883170 9.191985 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522857 6.303620 6.508273 6.130716 6.727517 22 C 9.478054 7.376858 7.568556 7.321247 7.830966 23 C 9.563528 7.551213 7.590088 7.509484 7.869126 24 C 8.703787 6.694693 6.549646 6.559682 6.806555 25 C 7.658325 5.494599 5.295484 5.201497 5.506315 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006176 3.633793 2.525196 3.555856 3.570380 28 C 4.588016 4.769669 3.793192 4.696824 4.574576 29 C 4.606992 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692176 4.707535 5.891272 34 H 4.685743 2.629671 1.919821 2.489252 3.020649 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584517 5.823656 4.937167 5.689676 37 H 8.692464 6.476429 6.810671 6.305112 7.012923 38 H 10.300714 8.246721 8.533931 8.253624 8.808250 39 H 9.012196 7.143645 6.881379 7.027709 7.141126 40 H 7.121651 4.993634 4.564450 4.567913 4.731908 41 H 4.508358 3.890295 2.720843 3.782160 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175311 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266960 6.739079 27 C 4.829670 7.190751 6.535539 10.546584 7.370388 28 C 6.072751 8.468965 7.879737 11.890315 8.746483 29 C 6.522132 8.910452 8.509879 12.909591 9.522336 30 C 5.827313 8.131682 7.910423 12.690184 9.049160 31 C 4.498133 6.778731 6.559769 11.432957 7.716136 32 H 7.052058 8.484791 7.715509 10.082915 8.017583 33 H 5.477829 7.192279 7.023132 11.447363 8.015566 34 H 2.482996 4.227705 3.217153 7.095503 3.813920 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824351 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396988 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107884 6.276031 9.815113 6.929830 42 H 7.579455 9.970222 9.581979 13.932385 10.590946 43 H 6.471761 8.679161 8.599749 13.561362 9.809289 44 H 3.046474 4.663584 4.600955 9.540925 5.745937 45 H 2.627858 3.925941 3.451820 7.858067 4.312718 46 H 2.745333 4.785567 4.143141 8.473811 5.016513 47 H 2.699555 4.527739 4.395857 9.378618 5.559737 48 H 3.427598 5.714349 5.376030 10.151420 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055815 9.006736 7.895914 6.684603 27 C 8.710167 9.624343 9.379918 8.153301 7.059976 28 C 10.087076 11.005998 10.743998 9.499083 8.426174 29 C 10.820705 11.836551 11.702805 10.517656 9.367346 30 C 10.277197 11.386843 11.413548 10.326476 9.094310 31 C 8.920621 10.049482 10.131256 9.093664 7.833721 32 H 8.930992 9.494556 9.221112 8.336534 7.697416 33 H 8.978466 10.029726 10.220506 9.389377 8.261631 34 H 5.155901 6.033408 5.851864 4.713768 3.531412 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292169 9.094474 8.717543 7.434476 6.438743 42 H 11.895459 12.902698 12.743288 11.538723 10.407947 43 H 10.986014 12.145943 12.257739 11.220820 9.958773 44 H 6.703892 7.875572 8.210794 7.454175 6.206342 45 H 5.301625 6.350086 6.570048 5.804430 4.638519 46 H 6.367077 7.341723 7.213413 6.059461 4.839749 47 H 6.751952 7.895615 8.041569 7.077731 5.777280 48 H 7.782844 8.869985 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156685 5.741469 6.295190 6.289731 33 H 3.372172 4.275048 4.701540 4.417239 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035571 36 H 7.235230 8.259374 9.530761 9.937011 9.109773 37 H 8.321541 9.153177 10.512202 11.130713 10.464722 38 H 10.034548 10.649937 12.032415 12.830718 12.332768 39 H 8.115927 8.191260 9.489108 10.602103 10.550872 40 H 5.859784 6.114919 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170400 5.230877 4.258358 45 H 3.444214 4.433405 5.669408 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324582 47 H 3.996869 4.613470 5.525060 5.914067 5.448596 48 H 2.664277 3.040381 3.797226 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917103 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330561 8.029706 5.263595 5.198597 37 H 9.090258 9.370251 9.046089 5.701000 6.825397 38 H 10.980993 10.308095 10.831918 7.061996 8.935436 39 H 9.390426 8.351493 9.764897 4.975081 8.040532 40 H 7.078881 7.175769 7.736582 2.709684 5.586505 41 H 3.358034 5.072408 4.972012 3.152422 4.414308 42 H 3.376654 6.981757 5.190681 6.903740 5.944637 43 H 2.129093 6.970816 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531445 2.453364 45 H 4.131516 4.674177 3.711525 2.388711 3.253967 46 H 4.352684 7.436744 6.379495 2.562869 3.053879 47 H 4.501121 8.583170 6.690105 3.850252 2.510663 48 H 3.199863 7.605605 5.764103 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269031 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846383 10.143851 7.368282 5.441927 42 H 10.992161 12.208867 13.901602 11.584580 9.481005 43 H 9.604302 11.088616 13.058011 11.499169 9.193479 44 H 5.524528 6.708742 8.680316 7.995853 5.790283 45 H 4.823571 5.486681 7.197595 6.331331 4.286119 46 H 5.803039 6.808355 8.363368 6.283017 3.964166 47 H 5.430685 6.943133 8.821890 7.489612 5.120657 48 H 6.718794 8.075274 9.859772 7.988839 5.621862 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318897 5.105521 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458957544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060551847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000010 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1305 831. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000003429 0.000001033 2 9 0.000002048 0.000003017 0.000001382 3 9 -0.000001216 -0.000000793 -0.000000441 4 8 -0.000000530 -0.000000743 -0.000000345 5 7 0.000003074 -0.000000813 0.000000609 6 7 0.000003019 -0.000002299 -0.000000093 7 7 0.000004789 -0.000001799 0.000000597 8 7 -0.000000979 0.000000650 0.000000002 9 7 -0.000003055 -0.000005436 -0.000002375 10 6 0.000003876 -0.000002954 0.000000081 11 6 0.000004172 -0.000000364 0.000000695 12 6 0.000002000 0.000000428 0.000000579 13 6 0.000000263 0.000000548 0.000000335 14 6 -0.000000579 0.000002135 0.000000442 15 6 -0.000002340 0.000002356 0.000000170 16 6 -0.000000599 0.000001927 0.000000517 17 6 -0.000000462 0.000002222 0.000000546 18 6 -0.000000914 0.000000806 -0.000000084 19 6 -0.000002339 -0.000004633 -0.000001622 20 6 -0.000001387 -0.000000565 -0.000000426 21 6 -0.000001072 -0.000000565 -0.000000475 22 6 -0.000001633 -0.000001785 -0.000000826 23 6 -0.000002236 -0.000003085 -0.000001506 24 6 -0.000002534 -0.000003047 -0.000001696 25 6 -0.000002156 -0.000001795 -0.000001063 26 6 0.000000517 0.000000773 0.000000342 27 6 -0.000000367 -0.000000132 -0.000000203 28 6 -0.000000257 0.000000076 -0.000000056 29 6 0.000000566 0.000001280 0.000000513 30 6 0.000001323 0.000002345 0.000000896 31 6 0.000001084 0.000002170 0.000000915 32 1 0.000004196 -0.000004169 -0.000000270 33 1 0.000004403 0.000000773 0.000001227 34 1 -0.000000833 -0.000000720 -0.000000422 35 1 0.000000037 0.000003179 0.000000926 36 1 -0.000000288 0.000002594 0.000000693 37 1 -0.000000374 0.000000322 0.000000006 38 1 -0.000001152 -0.000001923 -0.000000759 39 1 -0.000003104 -0.000004063 -0.000001908 40 1 -0.000002409 -0.000001777 -0.000001057 41 1 -0.000001141 -0.000001024 -0.000000553 42 1 0.000000558 0.000001466 0.000000551 43 1 0.000002024 0.000003245 0.000001427 44 1 0.000002542 0.000001521 0.000001034 45 1 0.000001879 -0.000000070 0.000000432 46 1 -0.000002988 0.000001317 -0.000000295 47 1 -0.000002963 0.000003401 0.000000328 48 1 -0.000002342 0.000002572 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005436 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000046 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= 7.55D-11 DEPred=-3.31D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.38055392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70380 0.29620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 -0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00082 D98 -3.13378 -0.00000 -0.00000 0.00000 0.00000 -3.13378 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13378 -0.00000 0.00000 -0.00000 0.00000 3.13378 D102 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 0.00000 -0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 -0.00000 0.00000 0.00000 0.00391 D112 -3.13911 -0.00000 -0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 0.00000 0.00000 -3.13635 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=-5.297896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901371 8.099814 6.702078 2 9 0 -1.709357 11.024760 3.033196 3 9 0 2.316027 9.186768 -0.080014 4 8 0 1.179730 8.318054 4.482409 5 7 0 1.080740 11.283602 4.984203 6 7 0 2.361078 11.070206 5.349703 7 7 0 2.169878 13.016199 4.216801 8 7 0 -0.477957 7.325381 6.511307 9 7 0 3.571163 4.011357 12.033627 10 6 0 2.970099 12.136209 4.868165 11 6 0 0.988206 12.440463 4.307649 12 6 0 0.046283 10.312475 5.238153 13 6 0 0.063994 9.133617 4.235429 14 6 0 -1.255445 8.315260 4.392888 15 6 0 -1.255346 7.085052 3.484844 16 6 0 -1.424484 7.891935 5.821393 17 6 0 -2.169803 7.374121 8.069778 18 6 0 -0.875854 7.028288 7.794869 19 6 0 2.817534 4.523271 11.316933 20 6 0 0.070057 6.386976 8.713327 21 6 0 -0.203009 6.285318 10.081245 22 6 0 0.691497 5.673547 10.937462 23 6 0 1.888503 5.153252 10.435210 24 6 0 2.174784 5.253272 9.071262 25 6 0 1.270572 5.864749 8.223006 26 6 0 0.188450 9.632093 2.808212 27 6 0 1.219075 9.180633 1.990392 28 6 0 1.312069 9.638366 0.689185 29 6 0 0.412573 10.539331 0.150879 30 6 0 -0.617433 11.000311 0.958858 31 6 0 -0.707418 10.540688 2.257248 32 1 0 4.028836 12.286872 4.998361 33 1 0 0.053868 12.812400 3.921362 34 1 0 1.008402 7.866698 5.325714 35 1 0 -2.084546 8.968650 4.122049 36 1 0 -2.727078 7.229996 8.978966 37 1 0 -1.115797 6.699080 10.485745 38 1 0 0.474496 5.601317 11.993161 39 1 0 3.099712 4.850779 8.684586 40 1 0 1.485508 5.937224 7.167405 41 1 0 1.940644 8.479192 2.377233 42 1 0 0.521418 10.872251 -0.870343 43 1 0 -1.345845 11.710592 0.596895 44 1 0 -0.908371 10.830180 5.203858 45 1 0 0.195559 9.918123 6.240521 46 1 0 -0.401546 6.452382 3.719456 47 1 0 -2.168116 6.509007 3.625461 48 1 0 -1.191337 7.382902 2.439832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841168 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650801 4.215839 4.781374 0.000000 5 N 5.380039 3.414391 5.618624 3.009331 0.000000 6 N 6.192376 4.683664 5.747277 3.118032 1.348478 7 N 7.487658 4.518320 5.757475 4.808691 2.185639 8 N 2.551289 5.224845 7.397069 2.801741 4.519856 9 N 9.329233 12.572965 13.232556 9.015957 10.429867 10 C 7.357302 5.147790 5.797541 4.234683 2.076074 11 C 6.301058 3.302316 5.621496 4.130554 1.343359 12 C 3.965806 2.907139 5.890827 2.415277 1.441415 13 C 3.993307 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753630 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203544 7.105956 2.959119 4.298888 17 C 1.712432 6.237493 9.477735 4.997958 5.947339 18 C 2.538716 6.272164 8.767036 4.106253 5.462216 19 C 8.172785 11.462216 12.324370 7.987083 9.424542 20 C 3.975968 7.545810 9.497687 4.781329 6.237371 21 C 4.689597 8.625913 10.863477 6.114813 7.253323 22 C 6.060853 9.842611 11.677610 6.992817 8.189354 23 C 6.749918 10.109847 11.270401 6.778950 8.243006 24 C 6.283565 9.211670 9.961837 5.607191 7.366537 25 C 4.971303 7.901887 9.003828 4.474262 6.315841 26 C 5.201641 2.364701 3.614795 2.347822 2.873778 27 C 6.351869 3.614409 2.343058 2.637374 3.661218 28 C 7.501674 4.067615 1.342959 4.018617 4.605159 29 C 7.736387 3.611922 2.346460 4.927956 4.935727 30 C 6.827433 2.344307 3.601858 4.779091 4.378065 31 C 5.525199 1.356578 4.054270 3.667802 3.344505 32 H 8.274169 6.195293 6.191465 4.912751 3.114164 33 H 6.218866 2.663355 5.854364 4.667063 2.126340 34 H 4.151512 4.755545 5.716149 0.971719 3.434690 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126581 10.551160 6.055249 6.847578 37 H 4.412082 8.637379 11.384255 6.628013 7.490633 38 H 6.755333 10.698781 12.728245 8.018067 9.043306 39 H 7.106304 9.653154 9.809850 5.776384 7.690923 40 H 4.913047 7.292590 7.985886 3.601535 5.789125 41 H 6.503333 4.498079 2.584499 2.244265 3.924341 42 H 8.760335 4.498581 2.585749 5.967349 5.895571 43 H 7.261587 2.556965 4.498578 5.743262 5.031810 44 H 3.697515 2.321898 6.404439 3.345359 2.051926 45 H 3.620810 3.891052 6.706745 2.572891 2.055824 46 H 4.226014 4.804993 5.412766 2.561886 5.209361 47 H 3.540326 4.577473 6.403787 3.900652 5.932791 48 H 4.648110 3.726063 4.680294 3.266280 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840781 6.682904 0.000000 9 N 9.796249 12.006396 7.607506 0.000000 10 C 1.318768 1.356101 6.142726 10.849809 0.000000 11 C 2.201876 1.317602 5.759323 11.722296 2.081982 12 C 2.438211 3.586494 3.289146 9.915006 3.465775 13 C 3.204463 4.416961 2.956865 9.967431 4.226271 14 C 4.645908 5.819164 2.464153 10.010026 5.716709 15 C 5.695408 6.888137 3.133939 10.287102 6.729202 16 C 4.965318 6.461597 1.301107 8.866072 6.183435 17 C 6.448932 8.093905 2.300771 7.744609 7.703661 18 C 5.726575 7.611448 1.376269 6.844333 7.031914 19 C 8.870092 11.088785 6.465765 1.159165 9.978312 20 C 6.204465 8.280978 2.455568 5.378261 7.499947 21 C 7.201193 9.237265 3.728509 4.819447 8.454451 22 C 7.945720 10.063172 4.866931 3.500989 9.153928 23 C 7.816396 10.028645 5.071025 2.586543 8.995751 24 C 6.908070 9.155810 4.228953 3.502546 8.103911 25 C 6.044986 8.246312 2.849687 4.821681 7.312631 26 C 3.639734 4.166816 4.413381 11.320057 4.272187 27 C 4.019904 4.535690 5.173061 11.537777 4.481416 28 C 4.987085 4.958797 6.515459 12.863246 5.143166 29 C 5.577300 5.074910 7.181752 13.920877 5.598548 30 C 5.306217 4.737837 6.659899 13.749194 5.426171 31 C 4.388546 4.271631 5.337403 12.510636 4.784005 32 H 2.094071 2.144406 6.871432 10.871457 1.077299 33 H 3.224689 2.146233 6.090815 12.475518 3.139757 34 H 3.477466 5.394078 1.976846 8.150306 4.720840 35 H 5.068258 5.872968 3.315120 10.915808 6.011618 36 H 7.335400 8.952013 3.340207 7.704442 8.568981 37 H 7.587775 9.486903 4.073727 5.620265 8.821232 38 H 8.809282 10.877801 5.824970 3.481229 9.984909 39 H 7.095653 9.354131 4.862768 3.484677 8.225531 40 H 5.515267 7.699761 2.492517 5.633741 6.776277 41 H 3.965565 4.901122 4.926610 10.764111 4.542940 42 H 6.489416 5.761334 8.250321 14.929342 6.365855 43 H 6.061399 5.212354 7.413742 14.637419 6.087058 44 H 3.281490 3.902381 3.765408 10.639940 4.106206 45 H 2.609659 4.194217 2.692445 8.935584 3.808062 46 H 5.622641 7.067055 2.926158 9.532390 6.707713 47 H 6.655159 7.842922 3.442559 10.482120 7.720814 48 H 5.889245 6.796279 4.133900 11.228963 6.768181 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434329 1.547732 0.000000 14 C 4.696651 2.529394 1.560583 0.000000 15 C 5.864380 3.896741 2.549638 1.529038 0.000000 16 C 5.366712 2.891771 2.504520 1.499468 2.477727 17 C 7.056518 4.643604 4.773668 3.904012 4.684166 18 C 6.702765 4.262983 4.240913 3.657030 4.327072 19 C 10.731190 8.840039 8.887349 8.883172 9.191990 20 C 7.543057 5.242800 5.253156 4.913393 5.438845 21 C 8.522864 6.303625 6.508276 6.130717 6.727518 22 C 9.478059 7.376861 7.568559 7.321248 7.830967 23 C 9.563523 7.551209 7.590087 7.509485 7.869131 24 C 8.703775 6.694683 6.549641 6.559683 6.806561 25 C 7.658313 5.494588 5.295479 5.201498 5.506322 26 C 3.282508 2.527399 1.516877 2.515965 3.004962 27 C 4.006178 3.633794 2.525196 3.555855 3.570379 28 C 4.588018 4.769669 3.793192 4.696824 4.574575 29 C 4.606993 5.105485 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132702 3.707916 32 H 3.121875 4.451569 5.122993 6.638066 7.567842 33 H 1.077285 2.825530 3.692179 4.707536 5.891273 34 H 4.685743 2.629670 1.919821 2.489252 3.020650 35 H 4.640014 2.755356 2.157844 1.089808 2.154425 36 H 7.922973 5.584523 5.823658 4.937166 5.689673 37 H 8.692478 6.476441 6.810678 6.305113 7.012921 38 H 10.300723 8.246727 8.533936 8.253625 8.808250 39 H 9.012177 7.143630 6.881372 7.027709 7.141135 40 H 7.121631 4.993616 4.564440 4.567913 4.731917 41 H 4.508360 3.890295 2.720843 3.782159 3.658522 42 H 5.430357 6.152465 5.413039 6.115312 6.038826 43 H 4.444119 5.043216 4.676256 5.093723 5.453812 44 H 2.644466 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210128 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753511 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713763 3.016582 2.496445 3.708830 1.398606 22 C 5.964292 4.393473 3.764014 2.446869 2.417011 23 C 6.305837 5.195900 4.257797 1.427379 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760035 2.478764 3.710126 1.397988 26 C 3.835227 6.192242 5.725321 10.266960 6.739079 27 C 4.829671 7.190752 6.535540 10.546585 7.370388 28 C 6.072751 8.468966 7.879737 11.890317 8.746484 29 C 6.522132 8.910453 8.509880 12.909592 9.522336 30 C 5.827313 8.131684 7.910423 12.690184 9.049160 31 C 4.498134 6.778733 6.559770 11.432956 7.716136 32 H 7.052060 8.484800 7.715513 10.082911 8.017585 33 H 5.477830 7.192283 7.023132 11.447357 8.015564 34 H 2.482996 4.227707 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326148 9.775385 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720939 2.721537 4.571226 2.155255 38 H 6.851553 5.052533 4.635229 2.666326 3.396783 39 H 6.157504 5.874779 4.619336 2.667609 3.396989 40 H 3.755090 4.029919 2.675849 4.581718 2.143748 41 H 4.850897 7.107885 6.276032 9.815115 6.929831 42 H 7.579456 9.970222 9.581979 13.932386 10.590947 43 H 6.471762 8.679162 8.599750 13.561361 9.809288 44 H 3.046475 4.663588 4.600954 9.540920 5.745935 45 H 2.627860 3.925947 3.451821 7.858062 4.312716 46 H 2.745333 4.785565 4.143143 8.473818 5.016516 47 H 2.699555 4.527734 4.395858 9.378625 5.559739 48 H 3.427598 5.714347 5.376030 10.151426 6.476089 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015682 9.055818 9.006736 7.895910 6.684599 27 C 8.710171 9.624347 9.379919 8.153298 7.059973 28 C 10.087080 11.006001 10.743999 9.499081 8.426171 29 C 10.820708 11.836554 11.702806 10.517654 9.367343 30 C 10.277201 11.386845 11.413547 10.326473 9.094307 31 C 8.920624 10.049484 10.131255 9.093660 7.833717 32 H 8.931006 9.494567 9.221110 8.336519 7.697403 33 H 8.978471 10.029728 10.220501 9.389365 8.261620 34 H 5.155905 6.033411 5.851864 4.713765 3.531407 35 H 6.800917 8.063124 8.378448 7.512699 6.140755 36 H 2.911762 4.236142 5.266603 5.286229 4.291455 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292173 9.094478 8.717545 7.434475 6.438740 42 H 11.895462 12.902701 12.743288 11.538720 10.407944 43 H 10.986017 12.145945 12.257738 11.220816 9.958770 44 H 6.703895 7.875573 8.210789 7.454165 6.206332 45 H 5.301631 6.350089 6.570043 5.804417 4.638506 46 H 6.367078 7.341725 7.213419 6.059470 4.839758 47 H 6.751950 7.895615 8.041574 7.077741 5.777289 48 H 7.782845 8.869987 8.853407 7.735759 6.466134 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156856 5.156680 5.741463 6.295183 6.289725 33 H 3.372175 4.275053 4.701545 4.417244 3.537053 34 H 3.182256 3.590986 4.972768 5.854647 5.615363 35 H 2.707921 3.937361 4.875455 4.947002 4.035572 36 H 7.235232 8.259375 9.530762 9.937013 9.109775 37 H 8.321547 9.153183 10.512208 11.130719 10.464728 38 H 10.034553 10.649943 12.032421 12.830723 12.332773 39 H 8.115921 8.191255 9.489103 10.602098 10.550866 40 H 5.859776 6.114913 7.462966 8.459445 8.282709 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894400 4.192063 5.170401 5.230877 4.258358 45 H 3.444214 4.433404 5.669408 6.125090 5.452344 46 H 3.359914 3.613783 4.719058 5.486409 5.324581 47 H 3.996869 4.613469 5.525060 5.914067 5.448596 48 H 2.664277 3.040381 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744124 0.000000 33 H 2.917106 4.151683 0.000000 34 H 4.416984 5.363592 5.229083 0.000000 35 H 2.800940 7.010845 4.403123 3.497061 0.000000 36 H 7.760232 9.330572 8.029710 5.263597 5.198597 37 H 9.090264 9.370275 9.046100 5.701007 6.825398 38 H 10.980997 10.308113 10.831924 7.062001 8.935437 39 H 9.390419 8.351467 9.764879 4.975074 8.040531 40 H 7.078873 7.175743 7.736565 2.709673 5.586504 41 H 3.358035 5.072404 4.972017 3.152422 4.414307 42 H 3.376654 6.981749 5.190686 6.903740 5.944638 43 H 2.129093 6.970810 3.771638 6.532972 4.526658 44 H 2.967608 5.151717 2.549489 3.531444 2.453363 45 H 4.131516 4.674178 3.711524 2.388709 3.253967 46 H 4.352683 7.436743 6.379497 2.562871 3.053879 47 H 4.501122 8.583169 6.690107 3.850254 2.510663 48 H 3.199863 7.605602 5.764105 3.660768 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269027 0.000000 38 H 4.689141 2.450799 0.000000 39 H 6.300699 4.942762 4.289724 0.000000 40 H 4.764336 4.284693 4.941953 2.467358 0.000000 41 H 8.181137 8.846390 10.143856 7.368278 5.441921 42 H 10.992162 12.208873 13.901607 11.584575 9.481000 43 H 9.604304 11.088622 13.058015 11.499163 9.193473 44 H 5.524533 6.708752 8.680321 7.995838 5.790267 45 H 4.823579 5.486695 7.197602 6.331313 4.286098 46 H 5.803036 6.808354 8.363370 6.283029 3.964179 47 H 5.430680 6.943127 8.821888 7.489625 5.120671 48 H 6.718791 8.075273 9.859773 7.988848 5.621870 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375703 6.438428 6.187961 4.650315 4.327085 47 H 4.724575 6.817898 6.074934 4.769783 4.903833 48 H 3.318896 5.105520 4.706292 4.427599 4.774522 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458406803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060001112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3264. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003443 0.000000988 2 9 0.000002099 0.000002986 0.000001347 3 9 -0.000001104 -0.000000840 -0.000000513 4 8 -0.000000561 -0.000000736 -0.000000322 5 7 0.000002873 -0.000000717 0.000000521 6 7 0.000002853 -0.000002351 -0.000000031 7 7 0.000004740 -0.000001789 0.000000559 8 7 -0.000001043 0.000000663 -0.000000057 9 7 -0.000002950 -0.000005521 -0.000002275 10 6 0.000004049 -0.000002796 0.000000032 11 6 0.000004209 -0.000000585 0.000000795 12 6 0.000002060 0.000000441 0.000000562 13 6 0.000000245 0.000000687 0.000000251 14 6 -0.000000590 0.000002161 0.000000474 15 6 -0.000002365 0.000002355 0.000000159 16 6 -0.000000666 0.000001958 0.000000383 17 6 -0.000000422 0.000002215 0.000000573 18 6 -0.000000920 0.000000764 0.000000058 19 6 -0.000002695 -0.000004379 -0.000001970 20 6 -0.000001379 -0.000000556 -0.000000481 21 6 -0.000000978 -0.000000600 -0.000000408 22 6 -0.000001430 -0.000001862 -0.000000863 23 6 -0.000002221 -0.000003120 -0.000001395 24 6 -0.000002573 -0.000003089 -0.000001531 25 6 -0.000002133 -0.000001836 -0.000001007 26 6 0.000000295 0.000000927 0.000000340 27 6 -0.000000473 -0.000000105 -0.000000039 28 6 -0.000000329 0.000000170 -0.000000151 29 6 0.000000472 0.000001340 0.000000546 30 6 0.000001319 0.000002263 0.000001083 31 6 0.000001314 0.000002013 0.000000808 32 1 0.000004215 -0.000004161 -0.000000249 33 1 0.000004497 0.000000738 0.000001248 34 1 -0.000000795 -0.000000747 -0.000000422 35 1 0.000000072 0.000003125 0.000000952 36 1 -0.000000293 0.000002599 0.000000714 37 1 -0.000000390 0.000000370 0.000000019 38 1 -0.000001140 -0.000001883 -0.000000833 39 1 -0.000003154 -0.000004075 -0.000001913 40 1 -0.000002416 -0.000001799 -0.000001078 41 1 -0.000001080 -0.000001063 -0.000000540 42 1 0.000000567 0.000001454 0.000000556 43 1 0.000002041 0.000003223 0.000001418 44 1 0.000002616 0.000001492 0.000001050 45 1 0.000001875 -0.000000046 0.000000399 46 1 -0.000002988 0.000001309 -0.000000299 47 1 -0.000002948 0.000003402 0.000000322 48 1 -0.000002342 0.000002559 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005521 RMS 0.000001875 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 0.000000031 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -3.96D-11 DEPred=-5.30D-12 R= 7.47D+00 Trust test= 7.47D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.06737779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 -0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 0.00000 0.00000 0.00000 0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 -0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 -0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89906 A37 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 -0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 -0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 -0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 0.00000 0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10798 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 -0.00000 0.00000 0.00000 0.00000 2.08950 A70 2.08990 0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 -0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 -0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 -0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A81 2.07442 -0.00000 0.00000 -0.00000 -0.00000 2.07441 A82 2.05712 -0.00000 0.00000 -0.00000 -0.00000 2.05712 A83 2.15145 0.00000 0.00000 0.00000 0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11885 D5 1.22530 -0.00000 0.00000 0.00002 0.00002 1.22532 D6 -0.87094 0.00000 0.00000 0.00002 0.00002 -0.87093 D7 -2.95284 0.00000 0.00000 0.00002 0.00002 -2.95283 D8 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07647 D10 -0.00828 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.695279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099858 6.702095 2 9 0 -1.709374 11.024739 3.033174 3 9 0 2.316054 9.186774 -0.079995 4 8 0 1.179737 8.318081 4.482427 5 7 0 1.080713 11.283624 4.984207 6 7 0 2.361044 11.070249 5.349744 7 7 0 2.169853 13.016217 4.216798 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571150 4.011293 12.033597 10 6 0 2.970066 12.136250 4.868201 11 6 0 0.988185 12.440469 4.307625 12 6 0 0.046261 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315257 4.392888 15 6 0 -1.255316 7.085041 3.484854 16 6 0 -1.424480 7.891941 5.821395 17 6 0 -2.169784 7.374163 8.069793 18 6 0 -0.875846 7.028301 7.794874 19 6 0 2.817525 4.523221 11.316909 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202973 6.285369 10.081253 22 6 0 0.691529 5.673582 10.937463 23 6 0 1.888498 5.153220 10.435194 24 6 0 2.174748 5.253189 9.071236 25 6 0 1.270541 5.864682 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219088 9.180642 1.990403 28 6 0 1.312086 9.638366 0.689193 29 6 0 0.412582 10.539316 0.150875 30 6 0 -0.617436 11.000289 0.958843 31 6 0 -0.707423 10.540674 2.257235 32 1 0 4.028798 12.286926 4.998422 33 1 0 0.053853 12.812390 3.921308 34 1 0 1.008405 7.866717 5.325726 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727053 7.230052 8.978987 37 1 0 -1.115731 6.699185 10.485765 38 1 0 0.474553 5.601392 11.993170 39 1 0 3.099648 4.850644 8.684546 40 1 0 1.485451 5.937118 7.167377 41 1 0 1.940664 8.479213 2.377255 42 1 0 0.521429 10.872229 -0.870349 43 1 0 -1.345854 11.710558 0.596870 44 1 0 -0.908397 10.830189 5.203841 45 1 0 0.195529 9.918146 6.240521 46 1 0 -0.401512 6.452382 3.719480 47 1 0 -2.168082 6.508988 3.625466 48 1 0 -1.191299 7.382883 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379996 3.414401 5.618629 3.009325 0.000000 6 N 6.192325 4.683681 5.747310 3.118036 1.348478 7 N 7.487617 4.518334 5.757468 4.808676 2.185640 8 N 2.551289 5.224853 7.397063 2.801743 4.519870 9 N 9.329232 12.572986 13.232535 9.015955 10.429907 10 C 7.357254 5.147809 5.797567 4.234679 2.076074 11 C 6.301023 3.302323 5.621475 4.130536 1.343359 12 C 3.965767 2.907140 5.890829 2.415276 1.441415 13 C 3.993291 2.857719 4.868011 1.403926 2.493365 14 C 2.843918 3.065318 5.789800 2.436823 3.823410 15 C 3.753656 3.991417 5.466271 2.906032 5.033209 16 C 1.732055 4.203543 7.105955 2.959118 4.298883 17 C 1.712432 6.237485 9.477730 4.997947 5.947307 18 C 2.538716 6.272166 8.767029 4.106246 5.462210 19 C 8.172784 11.462234 12.324351 7.987081 9.424578 20 C 3.975968 7.545818 9.497676 4.781323 6.237381 21 C 4.689598 8.625909 10.863454 6.114790 7.253295 22 C 6.060854 9.842612 11.677585 6.992797 8.189340 23 C 6.749917 10.109863 11.270385 6.778947 8.243035 24 C 6.283562 9.211699 9.961832 5.607208 7.366605 25 C 4.971300 7.901914 9.003827 4.474282 6.315906 26 C 5.201631 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935736 30 C 6.827424 2.344307 3.601858 4.779091 4.378075 31 C 5.525186 1.356578 4.054270 3.667802 3.344515 32 H 8.274118 6.195315 6.191507 4.912751 3.114164 33 H 6.218840 2.663352 5.854320 4.667042 2.126340 34 H 4.151500 4.755546 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126572 10.551155 6.055236 6.847540 37 H 4.412085 8.637358 11.384224 6.627976 7.490567 38 H 6.755335 10.698774 12.728213 8.018039 9.043271 39 H 7.106301 9.653194 9.809854 5.776416 7.691024 40 H 4.913042 7.292629 7.985899 3.601584 5.789229 41 H 6.503328 4.498079 2.584500 2.244264 3.924340 42 H 8.760330 4.498581 2.585748 5.967349 5.895581 43 H 7.261577 2.556965 4.498578 5.743262 5.031822 44 H 3.697477 2.321898 6.404438 3.345359 2.051927 45 H 3.620759 3.891051 6.706748 2.572891 2.055823 46 H 4.226035 4.804994 5.412770 2.561888 5.209359 47 H 3.540367 4.577471 6.403785 3.900653 5.932790 48 H 4.648135 3.726066 4.680290 3.266277 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840789 6.682915 0.000000 9 N 9.796280 12.006441 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849844 0.000000 11 C 2.201876 1.317602 5.759338 11.722344 2.081982 12 C 2.438211 3.586493 3.289164 9.915042 3.465775 13 C 3.204472 4.416955 2.956871 9.967438 4.226275 14 C 4.645912 5.819163 2.464150 10.010019 5.716712 15 C 5.695416 6.888133 3.133920 10.287065 6.729206 16 C 4.965309 6.461592 1.301107 8.866069 6.183427 17 C 6.448886 8.093874 2.300771 7.744608 7.703618 18 C 5.726557 7.611442 1.376269 6.844332 7.031898 19 C 8.870119 11.088825 6.465763 1.159165 9.978342 20 C 6.204461 8.280987 2.455567 5.378260 7.499945 21 C 7.201142 9.237232 3.728506 4.819447 8.454401 22 C 7.945684 10.063154 4.866928 3.500990 9.153893 23 C 7.816414 10.028676 5.071022 2.586543 8.995772 24 C 6.908140 9.155884 4.228953 3.502546 8.103984 25 C 6.045052 8.246379 2.849687 4.821680 7.312697 26 C 3.639756 4.166814 4.413383 11.320060 4.272203 27 C 4.019931 4.535683 5.173058 11.537768 4.481435 28 C 4.987117 4.958794 6.515456 12.863235 5.143192 29 C 5.577332 5.074916 7.181751 13.920873 5.598579 30 C 5.306246 4.737849 6.659901 13.749199 5.426201 31 C 4.388570 4.271641 5.337407 12.510645 4.784029 32 H 2.094071 2.144407 6.871437 10.871487 1.077299 33 H 3.224688 2.146232 6.090833 12.475573 3.139757 34 H 3.477474 5.394074 1.976846 8.150306 4.720842 35 H 5.068265 5.872972 3.315121 10.915809 6.011626 36 H 7.335343 8.951975 3.340207 7.704441 8.568928 37 H 7.587680 9.486828 4.073721 5.620266 8.821136 38 H 8.809220 10.877759 5.824967 3.481229 9.984845 39 H 7.095768 9.354244 4.862769 3.484675 8.225651 40 H 5.515386 7.699868 2.492520 5.633741 6.776395 41 H 3.965587 4.901108 4.926605 10.764094 4.542951 42 H 6.489450 5.761341 8.250319 14.929336 6.365888 43 H 6.061427 5.212372 7.413745 14.637429 6.087089 44 H 3.281488 3.902384 3.765430 10.639983 4.106206 45 H 2.609652 4.194217 2.692465 8.935628 3.808058 46 H 5.622647 7.067048 2.926131 9.532339 6.707715 47 H 6.655165 7.842919 3.442539 10.482076 7.720818 48 H 5.889257 6.796276 4.133883 11.228922 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504518 1.499468 2.477727 17 C 7.056496 4.643580 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327064 19 C 10.731233 8.840072 8.887356 8.883165 9.191955 20 C 7.543072 5.242814 5.253157 4.913390 5.438826 21 C 8.522846 6.303609 6.508261 6.130712 6.727509 22 C 9.478054 7.376858 7.568549 7.321242 7.830952 23 C 9.563559 7.551238 7.590093 7.509479 7.869099 24 C 8.703845 6.694741 6.549663 6.559678 6.806518 25 C 7.658378 5.494645 5.295503 5.201494 5.506281 26 C 3.282495 2.527400 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555855 3.570379 28 C 4.588000 4.769671 3.793193 4.696823 4.574575 29 C 4.606981 5.105487 4.333715 5.071824 5.082255 30 C 3.983275 4.384748 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.123000 6.638070 7.567850 33 H 1.077284 2.825530 3.692163 4.707530 5.891260 34 H 4.685739 2.629678 1.919822 2.489249 3.020639 35 H 4.640016 2.755357 2.157845 1.089807 2.154425 36 H 7.922946 5.584494 5.823646 4.937168 5.689687 37 H 8.692423 6.476394 6.810647 6.305106 7.012926 38 H 10.300699 8.246709 8.533917 8.253619 8.808241 39 H 9.012278 7.143711 6.881407 7.027706 7.141081 40 H 7.121729 4.993704 4.564484 4.567910 4.731861 41 H 4.508337 3.890295 2.720842 3.782159 3.658521 42 H 5.430346 6.152467 5.413039 6.115311 6.038825 43 H 4.444121 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275135 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266963 6.739078 27 C 4.829669 7.190745 6.535534 10.546577 7.370381 28 C 6.072750 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909588 9.522332 30 C 5.827312 8.131678 7.910422 12.690189 9.049161 31 C 4.498132 6.778726 6.559769 11.432965 7.716139 32 H 7.052051 8.484750 7.715491 10.082935 8.017576 33 H 5.477830 7.192274 7.023143 11.447406 8.015588 34 H 2.482992 4.227694 3.217146 7.095502 3.813916 35 H 2.117256 4.258448 4.326150 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824349 2.720946 2.721536 4.571227 2.155255 38 H 6.851551 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029913 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815099 6.929820 42 H 7.579454 9.970218 9.581975 13.932380 10.590942 43 H 6.471760 8.679157 8.599749 13.561370 9.809292 44 H 3.046476 4.663571 4.600962 9.540961 5.745956 45 H 2.627851 3.925913 3.451819 7.858103 4.312734 46 H 2.745330 4.785571 4.143128 8.473770 5.016488 47 H 2.699557 4.527756 4.395852 9.378584 5.559720 48 H 3.427598 5.714357 5.376023 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006737 7.895926 6.684616 27 C 8.710150 9.624327 9.379911 8.153304 7.059981 28 C 10.087060 11.005982 10.743989 9.499084 8.426177 29 C 10.820692 11.836539 11.702802 10.517661 9.367352 30 C 10.277189 11.386837 11.413551 10.326488 9.094322 31 C 8.920614 10.049478 10.131262 9.093680 7.833737 32 H 8.930943 9.494519 9.221124 8.336592 7.697468 33 H 8.978468 10.029738 10.220544 9.389434 8.261684 34 H 5.155884 6.033394 5.851862 4.713781 3.531427 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911769 4.236146 5.266601 5.286223 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292148 9.094453 8.717530 7.434474 6.438743 42 H 11.895446 12.902686 12.743282 11.538726 10.407951 43 H 10.986008 12.145940 12.257746 11.220835 9.958787 44 H 6.703891 7.875581 8.210825 7.454224 6.206389 45 H 5.301612 6.350087 6.570079 5.804488 4.638576 46 H 6.367061 7.341699 7.213375 6.059411 4.839702 47 H 6.751951 7.895605 8.041538 7.077684 5.777235 48 H 7.782835 8.869969 8.853374 7.735714 6.466094 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156878 5.156708 5.741502 6.295226 6.289763 33 H 3.372147 4.275015 4.701504 4.417207 3.537024 34 H 3.182256 3.590984 4.972766 5.854645 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035570 36 H 7.235223 8.259367 9.530756 9.937007 9.109769 37 H 8.321518 9.153152 10.512179 11.130692 10.464705 38 H 10.034533 10.649916 12.032394 12.830701 12.332757 39 H 8.115949 8.191272 9.489116 10.602116 10.550893 40 H 5.859810 6.114937 7.462986 8.459466 8.282737 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258356 45 H 3.444215 4.433406 5.669411 6.125092 5.452345 46 H 3.359917 3.613787 4.719062 5.486412 5.324584 47 H 3.996868 4.613468 5.525058 5.914064 5.448593 48 H 2.664276 3.040378 3.797223 4.216025 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363595 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330509 8.029699 5.263583 5.198601 37 H 9.090240 9.370163 9.046066 5.700972 6.825396 38 H 10.980984 10.308032 10.831918 7.061976 8.935437 39 H 9.390450 8.351594 9.764973 4.975105 8.040534 40 H 7.078906 7.175865 7.736653 2.709724 5.586506 41 H 3.358034 5.072426 4.971979 3.152418 4.414307 42 H 3.376654 6.981797 5.190648 6.903738 5.944636 43 H 2.129093 6.970850 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531451 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253964 46 H 4.352686 7.436749 6.379482 2.562856 3.053879 47 H 4.501119 8.583175 6.690097 3.850244 2.510662 48 H 3.199864 7.605615 5.764087 3.660755 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269044 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300692 4.942763 4.289724 0.000000 40 H 4.764326 4.284693 4.941954 2.467359 0.000000 41 H 8.181128 8.846355 10.143824 7.368289 5.441942 42 H 10.992158 12.208846 13.901585 11.584590 9.481018 43 H 9.604298 11.088601 13.058003 11.499192 9.193501 44 H 5.524511 6.708719 8.680314 7.995917 5.790347 45 H 4.823539 5.486639 7.197582 6.331409 4.286204 46 H 5.803045 6.808350 8.363350 6.282958 3.964104 47 H 5.430707 6.943149 8.821889 7.489551 5.120593 48 H 6.718806 8.075275 9.859761 7.988793 5.621817 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181989 6.118775 1.767818 0.000000 46 H 3.375707 6.438431 6.187963 4.650317 4.327080 47 H 4.724575 6.817895 6.074931 4.769785 4.903828 48 H 3.318892 5.105519 4.706293 4.427601 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2459095586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060689842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3100 1480. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000062 0.000003297 0.000000921 2 9 0.000002078 0.000003028 0.000001324 3 9 -0.000001036 -0.000000853 -0.000000559 4 8 -0.000000728 -0.000000657 -0.000000405 5 7 0.000003413 -0.000000634 0.000000114 6 7 0.000002818 -0.000002213 0.000000207 7 7 0.000004881 -0.000001752 0.000000418 8 7 -0.000001085 0.000000681 -0.000000021 9 7 -0.000003018 -0.000005452 -0.000002303 10 6 0.000003997 -0.000003162 0.000000027 11 6 0.000003953 -0.000000205 0.000001259 12 6 0.000001947 0.000000219 0.000000539 13 6 0.000000432 0.000000602 0.000000110 14 6 -0.000000762 0.000002003 0.000000535 15 6 -0.000002257 0.000002407 0.000000182 16 6 -0.000000425 0.000002019 0.000000359 17 6 -0.000000479 0.000002246 0.000000566 18 6 -0.000000931 0.000000740 -0.000000011 19 6 -0.000002536 -0.000004507 -0.000001869 20 6 -0.000001295 -0.000000582 -0.000000444 21 6 -0.000001039 -0.000000604 -0.000000503 22 6 -0.000001301 -0.000001932 -0.000000874 23 6 -0.000002312 -0.000003055 -0.000001502 24 6 -0.000002452 -0.000003155 -0.000001337 25 6 -0.000002281 -0.000001713 -0.000000993 26 6 0.000000354 0.000000877 0.000000334 27 6 -0.000000441 -0.000000035 -0.000000216 28 6 -0.000000394 0.000000065 0.000000263 29 6 0.000000487 0.000001354 0.000000430 30 6 0.000001345 0.000002303 0.000000882 31 6 0.000001270 0.000002011 0.000001105 32 1 0.000004192 -0.000004134 -0.000000293 33 1 0.000004363 0.000000627 0.000001182 34 1 -0.000000791 -0.000000766 -0.000000340 35 1 0.000000084 0.000003190 0.000000959 36 1 -0.000000300 0.000002673 0.000000684 37 1 -0.000000415 0.000000339 0.000000005 38 1 -0.000001141 -0.000001904 -0.000000840 39 1 -0.000003189 -0.000004040 -0.000001898 40 1 -0.000002415 -0.000001768 -0.000001100 41 1 -0.000001094 -0.000001054 -0.000000619 42 1 0.000000538 0.000001474 0.000000554 43 1 0.000002036 0.000003244 0.000001404 44 1 0.000002548 0.000001527 0.000001009 45 1 0.000001876 0.000000006 0.000000461 46 1 -0.000003027 0.000001301 -0.000000298 47 1 -0.000003009 0.000003336 0.000000310 48 1 -0.000002398 0.000002605 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000054 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= -5.46D-11 DEPred=-1.70D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.62994008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43528 0.56472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.944964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901363 8.099831 6.702085 2 9 0 -1.709364 11.024750 3.033187 3 9 0 2.316039 9.186773 -0.080006 4 8 0 1.179733 8.318065 4.482416 5 7 0 1.080728 11.283611 4.984205 6 7 0 2.361063 11.070224 5.349721 7 7 0 2.169866 13.016207 4.216801 8 7 0 -0.477957 7.325378 6.511306 9 7 0 3.571157 4.011331 12.033615 10 6 0 2.970085 12.136226 4.868180 11 6 0 0.988196 12.440466 4.307641 12 6 0 0.046274 10.312481 5.238151 13 6 0 0.063993 9.133621 4.235430 14 6 0 -1.255442 8.315258 4.392887 15 6 0 -1.255333 7.085047 3.484847 16 6 0 -1.424482 7.891936 5.821393 17 6 0 -2.169795 7.374138 8.069784 18 6 0 -0.875851 7.028294 7.794871 19 6 0 2.817530 4.523250 11.316923 20 6 0 0.070059 6.386975 8.713326 21 6 0 -0.202992 6.285343 10.081249 22 6 0 0.691512 5.673566 10.937463 23 6 0 1.888501 5.153239 10.435203 24 6 0 2.174767 5.253234 9.071251 25 6 0 1.270557 5.864717 8.222997 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219081 9.180638 1.990397 28 6 0 1.312077 9.638367 0.689189 29 6 0 0.412577 10.539326 0.150878 30 6 0 -0.617435 11.000302 0.958852 31 6 0 -0.707420 10.540682 2.257243 32 1 0 4.028819 12.286895 4.998387 33 1 0 0.053861 12.812396 3.921341 34 1 0 1.008404 7.866706 5.325719 35 1 0 -2.084545 8.968643 4.122043 36 1 0 -2.727068 7.230019 8.978974 37 1 0 -1.115766 6.699131 10.485754 38 1 0 0.474524 5.601356 11.993166 39 1 0 3.099682 4.850716 8.684569 40 1 0 1.485481 5.937173 7.167392 41 1 0 1.940653 8.479201 2.377242 42 1 0 0.521423 10.872243 -0.870345 43 1 0 -1.345849 11.710578 0.596885 44 1 0 -0.908382 10.830183 5.203851 45 1 0 0.195546 9.918132 6.240521 46 1 0 -0.401531 6.452382 3.719465 47 1 0 -2.168102 6.508999 3.625461 48 1 0 -1.191320 7.382894 2.439835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841159 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650796 4.215838 4.781374 0.000000 5 N 5.380020 3.414396 5.618626 3.009328 0.000000 6 N 6.192354 4.683671 5.747290 3.118034 1.348478 7 N 7.487640 4.518326 5.757472 4.808685 2.185639 8 N 2.551289 5.224848 7.397067 2.801742 4.519861 9 N 9.329232 12.572974 13.232548 9.015957 10.429884 10 C 7.357281 5.147798 5.797551 4.234682 2.076074 11 C 6.301043 3.302320 5.621488 4.130547 1.343359 12 C 3.965789 2.907139 5.890828 2.415277 1.441415 13 C 3.993300 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753641 3.991417 5.466272 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298886 17 C 1.712432 6.237489 9.477733 4.997953 5.947325 18 C 2.538716 6.272164 8.767033 4.106250 5.462213 19 C 8.172785 11.462223 12.324363 7.987082 9.424557 20 C 3.975968 7.545813 9.497683 4.781327 6.237374 21 C 4.689598 8.625909 10.863467 6.114803 7.253308 22 C 6.060854 9.842610 11.677599 6.992808 8.189345 23 C 6.749917 10.109853 11.270395 6.778949 8.243018 24 C 6.283564 9.211683 9.961836 5.607200 7.366567 25 C 4.971301 7.901899 9.003830 4.474272 6.315870 26 C 5.201637 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736384 3.611922 2.346460 4.927956 4.935731 30 C 6.827429 2.344307 3.601858 4.779091 4.378069 31 C 5.525193 1.356578 4.054270 3.667802 3.344509 32 H 8.274147 6.195302 6.191481 4.912752 3.114164 33 H 6.218854 2.663354 5.854346 4.667055 2.126339 34 H 4.151507 4.755545 5.716148 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347930 4.015141 36 H 2.443600 7.126577 10.551158 6.055243 6.847561 37 H 4.412083 8.637367 11.384241 6.627996 7.490600 38 H 6.755334 10.698776 12.728231 8.018054 9.043287 39 H 7.106303 9.653173 9.809855 5.776400 7.690969 40 H 4.913045 7.292608 7.985894 3.601559 5.789173 41 H 6.503331 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895575 43 H 7.261582 2.556965 4.498578 5.743262 5.031815 44 H 3.697499 2.321898 6.404438 3.345359 2.051926 45 H 3.620788 3.891052 6.706746 2.572891 2.055824 46 H 4.226023 4.804993 5.412769 2.561887 5.209361 47 H 3.540344 4.577471 6.403787 3.900652 5.932791 48 H 4.648120 3.726064 4.680293 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840784 6.682908 0.000000 9 N 9.796261 12.006415 7.607505 0.000000 10 C 1.318768 1.356101 6.142729 10.849823 0.000000 11 C 2.201876 1.317602 5.759329 11.722315 2.081982 12 C 2.438211 3.586493 3.289153 9.915020 3.465775 13 C 3.204466 4.416959 2.956867 9.967434 4.226273 14 C 4.645910 5.819164 2.464152 10.010023 5.716710 15 C 5.695411 6.888136 3.133931 10.287087 6.729204 16 C 4.965314 6.461595 1.301107 8.866071 6.183432 17 C 6.448912 8.093891 2.300771 7.744609 7.703642 18 C 5.726567 7.611444 1.376269 6.844333 7.031907 19 C 8.870103 11.088801 6.465764 1.159165 9.978324 20 C 6.204463 8.280981 2.455568 5.378261 7.499945 21 C 7.201168 9.237247 3.728508 4.819447 8.454427 22 C 7.945702 10.063161 4.866930 3.500990 9.153910 23 C 7.816403 10.028657 5.071024 2.586543 8.995759 24 C 6.908101 9.155843 4.228953 3.502546 8.103945 25 C 6.045016 8.246343 2.849687 4.821681 7.312661 26 C 3.639743 4.166816 4.413382 11.320059 4.272193 27 C 4.019915 4.535687 5.173060 11.537774 4.481423 28 C 4.987098 4.958796 6.515458 12.863242 5.143176 29 C 5.577313 5.074913 7.181752 13.920876 5.598561 30 C 5.306229 4.737843 6.659900 13.749196 5.426184 31 C 4.388556 4.271636 5.337405 12.510640 4.784015 32 H 2.094071 2.144407 6.871434 10.871469 1.077299 33 H 3.224688 2.146233 6.090822 12.475540 3.139757 34 H 3.477469 5.394076 1.976846 8.150306 4.720841 35 H 5.068261 5.872970 3.315120 10.915809 6.011621 36 H 7.335375 8.951996 3.340207 7.704441 8.568958 37 H 7.587729 9.486865 4.073724 5.620265 8.821186 38 H 8.809252 10.877778 5.824969 3.481229 9.984877 39 H 7.095706 9.354184 4.862769 3.484676 8.225587 40 H 5.515322 7.699811 2.492519 5.633741 6.776332 41 H 3.965573 4.901116 4.926608 10.764105 4.542944 42 H 6.489429 5.761337 8.250320 14.929340 6.365868 43 H 6.061411 5.212362 7.413743 14.637423 6.087071 44 H 3.281489 3.902382 3.765417 10.639957 4.106206 45 H 2.609656 4.194217 2.692453 8.935602 3.808061 46 H 5.622644 7.067053 2.926147 9.532369 6.707714 47 H 6.655162 7.842921 3.442552 10.482103 7.720816 48 H 5.889250 6.796278 4.133893 11.228947 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056507 4.643593 4.773663 3.904013 4.684171 18 C 6.702764 4.262982 4.240911 3.657029 4.327069 19 C 10.731207 8.840052 8.887352 8.883169 9.191976 20 C 7.543062 5.242805 5.253156 4.913392 5.438838 21 C 8.522852 6.303615 6.508269 6.130715 6.727515 22 C 9.478053 7.376857 7.568554 7.321246 7.830962 23 C 9.563537 7.551221 7.590089 7.509483 7.869118 24 C 8.703806 6.694709 6.549652 6.559681 6.806543 25 C 7.658343 5.494614 5.295491 5.201497 5.506305 26 C 3.282504 2.527399 1.516877 2.515965 3.004962 27 C 4.006171 3.633794 2.525196 3.555856 3.570380 28 C 4.588011 4.769669 3.793192 4.696824 4.574576 29 C 4.606989 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384747 3.832076 4.405577 4.702849 31 C 3.269315 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122996 6.638068 7.567846 33 H 1.077284 2.825530 3.692172 4.707534 5.891268 34 H 4.685741 2.629673 1.919822 2.489251 3.020646 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922960 5.584510 5.823653 4.937167 5.689679 37 H 8.692449 6.476417 6.810663 6.305110 7.012924 38 H 10.300708 8.246716 8.533926 8.253622 8.808248 39 H 9.012223 7.143667 6.881389 7.027708 7.141112 40 H 7.121677 4.993657 4.564461 4.567913 4.731893 41 H 4.508351 3.890295 2.720842 3.782159 3.658522 42 H 5.430353 6.152465 5.413039 6.115312 6.038826 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210126 46 H 6.175309 4.172206 2.769833 2.157074 1.088250 47 H 6.753509 4.687292 3.498993 2.164362 1.088462 48 H 5.815326 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016584 2.496445 3.708830 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305836 5.195900 4.257796 1.427379 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192239 5.725319 10.266961 6.739079 27 C 4.829670 7.190749 6.535537 10.546582 7.370386 28 C 6.072750 8.468963 7.879735 11.890313 8.746481 29 C 6.522132 8.910450 8.509878 12.909591 9.522335 30 C 5.827312 8.131681 7.910422 12.690186 9.049160 31 C 4.498133 6.778729 6.559769 11.432960 7.716137 32 H 7.052056 8.484779 7.715503 10.082921 8.017581 33 H 5.477829 7.192278 7.023135 11.447377 8.015573 34 H 2.482995 4.227702 3.217151 7.095503 3.813919 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720942 2.721537 4.571226 2.155255 38 H 6.851552 5.052535 4.635229 2.666326 3.396783 39 H 6.157504 5.874777 4.619336 2.667608 3.396989 40 H 3.755090 4.029916 2.675848 4.581718 2.143748 41 H 4.850896 7.107882 6.276029 9.815109 6.929827 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561365 9.809289 44 H 3.046475 4.663580 4.600957 9.540937 5.745943 45 H 2.627856 3.925932 3.451820 7.858079 4.312723 46 H 2.745332 4.785568 4.143137 8.473799 5.016505 47 H 2.699556 4.527744 4.395856 9.378609 5.559732 48 H 3.427598 5.714352 5.376028 10.151410 6.476081 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015674 9.055812 9.006737 7.895918 6.684607 27 C 8.710162 9.624338 9.379916 8.153302 7.059978 28 C 10.087071 11.005992 10.743995 9.499084 8.426175 29 C 10.820701 11.836547 11.702804 10.517658 9.367348 30 C 10.277194 11.386840 11.413549 10.326481 9.094314 31 C 8.920618 10.049480 10.131258 9.093669 7.833726 32 H 8.930976 9.494544 9.221116 8.336553 7.697433 33 H 8.978466 10.029728 10.220518 9.389395 8.261648 34 H 5.155895 6.033403 5.851864 4.713773 3.531417 35 H 6.800917 8.063124 8.378448 7.512700 6.140757 36 H 2.911765 4.236144 5.266602 5.286226 4.291452 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292162 9.094467 8.717539 7.434476 6.438743 42 H 11.895455 12.902694 12.743286 11.538724 10.407949 43 H 10.986011 12.145942 12.257741 11.220825 9.958778 44 H 6.703891 7.875574 8.210804 7.454191 6.206357 45 H 5.301620 6.350085 6.570058 5.804448 4.638537 46 H 6.367072 7.341715 7.213401 6.059445 4.839734 47 H 6.751953 7.895613 8.041560 7.077717 5.777267 48 H 7.782841 8.869980 8.853393 7.735740 6.466117 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156865 5.156691 5.741479 6.295200 6.289741 33 H 3.372164 4.275038 4.701529 4.417230 3.537042 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707920 3.937361 4.875455 4.947001 4.035571 36 H 7.235228 8.259372 9.530759 9.937010 9.109772 37 H 8.321533 9.153168 10.512194 11.130705 10.464716 38 H 10.034543 10.649930 12.032408 12.830712 12.332764 39 H 8.115935 8.191265 9.489111 10.602108 10.550880 40 H 5.859793 6.114926 7.462977 8.459457 8.282723 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452345 46 H 3.359915 3.613786 4.719061 5.486411 5.324583 47 H 3.996869 4.613469 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216026 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744135 0.000000 33 H 2.917097 4.151683 0.000000 34 H 4.416984 5.363593 5.229080 0.000000 35 H 2.800940 7.010849 4.403124 3.497061 0.000000 36 H 7.760228 9.330545 8.029704 5.263591 5.198598 37 H 9.090251 9.370222 9.046079 5.700991 6.825396 38 H 10.980990 10.308074 10.831916 7.061989 8.935436 39 H 9.390434 8.351526 9.764922 4.975089 8.040533 40 H 7.078890 7.175800 7.736606 2.709697 5.586506 41 H 3.358034 5.072412 4.972002 3.152421 4.414308 42 H 3.376654 6.981768 5.190671 6.903739 5.944637 43 H 2.129093 6.970827 3.771631 6.532972 4.526657 44 H 2.967608 5.151717 2.549492 3.531447 2.453364 45 H 4.131516 4.674176 3.711527 2.388713 3.253966 46 H 4.352685 7.436746 6.379492 2.562865 3.053879 47 H 4.501120 8.583171 6.690103 3.850250 2.510662 48 H 3.199863 7.605607 5.764098 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269036 0.000000 38 H 4.689145 2.450800 0.000000 39 H 6.300696 4.942763 4.289724 0.000000 40 H 4.764331 4.284693 4.941953 2.467358 0.000000 41 H 8.181134 8.846374 10.143842 7.368285 5.441933 42 H 10.992160 12.208860 13.901596 11.584584 9.481010 43 H 9.604301 11.088610 13.058008 11.499177 9.193487 44 H 5.524523 6.708733 8.680315 7.995874 5.790304 45 H 4.823561 5.486667 7.197590 6.331356 4.286147 46 H 5.803040 6.808354 8.363363 6.282999 3.964146 47 H 5.430692 6.943139 8.821891 7.489593 5.120637 48 H 6.718797 8.075275 9.859769 7.988825 5.621848 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650316 4.327083 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318895 5.105520 4.706293 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458816445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060410737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2792 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2533 470. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000103 0.000003426 0.000000985 2 9 0.000002042 0.000003026 0.000001375 3 9 -0.000001124 -0.000000827 -0.000000494 4 8 -0.000000592 -0.000000723 -0.000000356 5 7 0.000003041 -0.000000758 0.000000429 6 7 0.000002942 -0.000002293 0.000000051 7 7 0.000004800 -0.000001802 0.000000537 8 7 -0.000001048 0.000000623 0.000000030 9 7 -0.000002974 -0.000005508 -0.000002293 10 6 0.000003978 -0.000002923 0.000000050 11 6 0.000004124 -0.000000398 0.000000840 12 6 0.000001953 0.000000352 0.000000571 13 6 0.000000331 0.000000675 0.000000276 14 6 -0.000000605 0.000002096 0.000000478 15 6 -0.000002317 0.000002354 0.000000156 16 6 -0.000000575 0.000001953 0.000000444 17 6 -0.000000371 0.000002200 0.000000552 18 6 -0.000000938 0.000000790 -0.000000010 19 6 -0.000002639 -0.000004418 -0.000001919 20 6 -0.000001362 -0.000000543 -0.000000512 21 6 -0.000000994 -0.000000602 -0.000000423 22 6 -0.000001405 -0.000001865 -0.000000869 23 6 -0.000002237 -0.000003103 -0.000001423 24 6 -0.000002560 -0.000003099 -0.000001500 25 6 -0.000002166 -0.000001813 -0.000001004 26 6 0.000000356 0.000000870 0.000000371 27 6 -0.000000402 -0.000000100 -0.000000166 28 6 -0.000000382 0.000000165 -0.000000038 29 6 0.000000535 0.000001296 0.000000521 30 6 0.000001362 0.000002281 0.000000944 31 6 0.000001270 0.000002047 0.000000880 32 1 0.000004196 -0.000004156 -0.000000266 33 1 0.000004436 0.000000716 0.000001221 34 1 -0.000000807 -0.000000744 -0.000000398 35 1 0.000000046 0.000003172 0.000000944 36 1 -0.000000302 0.000002629 0.000000698 37 1 -0.000000400 0.000000359 0.000000016 38 1 -0.000001146 -0.000001885 -0.000000835 39 1 -0.000003163 -0.000004067 -0.000001916 40 1 -0.000002416 -0.000001795 -0.000001073 41 1 -0.000001098 -0.000001047 -0.000000561 42 1 0.000000551 0.000001457 0.000000577 43 1 0.000002024 0.000003236 0.000001417 44 1 0.000002600 0.000001505 0.000001035 45 1 0.000001885 -0.000000033 0.000000408 46 1 -0.000003007 0.000001322 -0.000000297 47 1 -0.000002975 0.000003377 0.000000323 48 1 -0.000002361 0.000002574 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005508 RMS 0.000001875 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 0.000000020 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= 5.59D-11 DEPred=-1.94D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.80105931D-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= 1.69168198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 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-0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02943 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 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 0.000027 0.000004 NO Predicted change in Energy=-6.182479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901352 8.099859 6.702095 2 9 0 -1.709375 11.024738 3.033173 3 9 0 2.316056 9.186776 -0.079995 4 8 0 1.179738 8.318082 4.482427 5 7 0 1.080712 11.283625 4.984207 6 7 0 2.361042 11.070251 5.349746 7 7 0 2.169851 13.016218 4.216798 8 7 0 -0.477956 7.325374 6.511305 9 7 0 3.571148 4.011289 12.033596 10 6 0 2.970065 12.136252 4.868202 11 6 0 0.988183 12.440470 4.307625 12 6 0 0.046259 10.312492 5.238149 13 6 0 0.063992 9.133628 4.235433 14 6 0 -1.255438 8.315256 4.392888 15 6 0 -1.255315 7.085040 3.484854 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169783 7.374164 8.069793 18 6 0 -0.875845 7.028302 7.794874 19 6 0 2.817524 4.523218 11.316909 20 6 0 0.070062 6.386975 8.713325 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937464 23 6 0 1.888498 5.153218 10.435193 24 6 0 2.174746 5.253183 9.071235 25 6 0 1.270539 5.864677 8.222986 26 6 0 0.188453 9.632095 2.808213 27 6 0 1.219089 9.180643 1.990404 28 6 0 1.312087 9.638366 0.689194 29 6 0 0.412582 10.539315 0.150875 30 6 0 -0.617436 11.000288 0.958842 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028796 12.286928 4.998424 33 1 0 0.053852 12.812389 3.921306 34 1 0 1.008406 7.866719 5.325727 35 1 0 -2.084545 8.968633 4.122037 36 1 0 -2.727052 7.230053 8.978988 37 1 0 -1.115726 6.699192 10.485767 38 1 0 0.474557 5.601398 11.993171 39 1 0 3.099643 4.850634 8.684545 40 1 0 1.485448 5.937111 7.167376 41 1 0 1.940665 8.479214 2.377255 42 1 0 0.521429 10.872228 -0.870350 43 1 0 -1.345855 11.710556 0.596869 44 1 0 -0.908399 10.830189 5.203840 45 1 0 0.195527 9.918147 6.240521 46 1 0 -0.401510 6.452382 3.719480 47 1 0 -2.168080 6.508987 3.625466 48 1 0 -1.191298 7.382883 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841149 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379994 3.414402 5.618629 3.009325 0.000000 6 N 6.192323 4.683682 5.747311 3.118037 1.348478 7 N 7.487616 4.518335 5.757467 4.808676 2.185640 8 N 2.551289 5.224854 7.397063 2.801743 4.519870 9 N 9.329232 12.572988 13.232536 9.015956 10.429910 10 C 7.357252 5.147810 5.797567 4.234679 2.076074 11 C 6.301022 3.302324 5.621475 4.130536 1.343359 12 C 3.965766 2.907141 5.890829 2.415276 1.441415 13 C 3.993290 2.857719 4.868010 1.403926 2.493365 14 C 2.843918 3.065319 5.789800 2.436822 3.823411 15 C 3.753656 3.991417 5.466272 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237485 9.477729 4.997946 5.947306 18 C 2.538716 6.272167 8.767029 4.106246 5.462210 19 C 8.172784 11.462236 12.324352 7.987082 9.424581 20 C 3.975968 7.545819 9.497676 4.781324 6.237381 21 C 4.689599 8.625908 10.863453 6.114789 7.253293 22 C 6.060855 9.842612 11.677584 6.992797 8.189339 23 C 6.749917 10.109864 11.270385 6.778948 8.243037 24 C 6.283562 9.211701 9.961833 5.607210 7.366610 25 C 4.971299 7.901916 9.003828 4.474284 6.315910 26 C 5.201630 2.364701 3.614795 2.347822 2.873783 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018618 4.605166 29 C 7.736381 3.611922 2.346460 4.927956 4.935737 30 C 6.827423 2.344307 3.601858 4.779091 4.378076 31 C 5.525186 1.356578 4.054270 3.667802 3.344516 32 H 8.274116 6.195316 6.191507 4.912751 3.114164 33 H 6.218839 2.663352 5.854319 4.667041 2.126340 34 H 4.151499 4.755547 5.716146 0.971719 3.434693 35 H 2.842295 2.356681 6.088509 3.347930 4.015143 36 H 2.443600 7.126571 10.551155 6.055235 6.847538 37 H 4.412085 8.637356 11.384222 6.627974 7.490562 38 H 6.755335 10.698774 12.728212 8.018038 9.043269 39 H 7.106301 9.653198 9.809856 5.776420 7.691031 40 H 4.913041 7.292632 7.985901 3.601588 5.789236 41 H 6.503328 4.498079 2.584500 2.244265 3.924340 42 H 8.760330 4.498581 2.585748 5.967349 5.895582 43 H 7.261576 2.556965 4.498578 5.743262 5.031823 44 H 3.697476 2.321898 6.404437 3.345359 2.051927 45 H 3.620757 3.891051 6.706748 2.572892 2.055823 46 H 4.226036 4.804994 5.412770 2.561888 5.209360 47 H 3.540368 4.577470 6.403785 3.900653 5.932790 48 H 4.648135 3.726065 4.680291 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840788 6.682915 0.000000 9 N 9.796283 12.006445 7.607503 0.000000 10 C 1.318768 1.356101 6.142733 10.849847 0.000000 11 C 2.201876 1.317602 5.759338 11.722347 2.081982 12 C 2.438211 3.586493 3.289164 9.915044 3.465775 13 C 3.204472 4.416955 2.956871 9.967440 4.226275 14 C 4.645912 5.819163 2.464150 10.010019 5.716712 15 C 5.695416 6.888133 3.133920 10.287064 6.729206 16 C 4.965308 6.461591 1.301107 8.866069 6.183427 17 C 6.448884 8.093873 2.300771 7.744608 7.703616 18 C 5.726556 7.611441 1.376269 6.844332 7.031897 19 C 8.870121 11.088828 6.465763 1.159165 9.978345 20 C 6.204461 8.280987 2.455567 5.378260 7.499945 21 C 7.201138 9.237230 3.728506 4.819447 8.454398 22 C 7.945682 10.063153 4.866928 3.500990 9.153890 23 C 7.816416 10.028678 5.071022 2.586543 8.995773 24 C 6.908145 9.155889 4.228953 3.502546 8.103990 25 C 6.045056 8.246384 2.849688 4.821680 7.312701 26 C 3.639757 4.166814 4.413384 11.320061 4.272203 27 C 4.019932 4.535682 5.173059 11.537769 4.481435 28 C 4.987118 4.958794 6.515456 12.863235 5.143193 29 C 5.577334 5.074916 7.181751 13.920874 5.598580 30 C 5.306248 4.737850 6.659901 13.749201 5.426202 31 C 4.388572 4.271641 5.337408 12.510647 4.784029 32 H 2.094071 2.144407 6.871436 10.871490 1.077299 33 H 3.224688 2.146233 6.090833 12.475576 3.139757 34 H 3.477474 5.394073 1.976846 8.150307 4.720842 35 H 5.068265 5.872973 3.315121 10.915809 6.011625 36 H 7.335341 8.951973 3.340207 7.704441 8.568925 37 H 7.587673 9.486823 4.073721 5.620266 8.821130 38 H 8.809216 10.877756 5.824966 3.481229 9.984841 39 H 7.095777 9.354252 4.862769 3.484675 8.225660 40 H 5.515394 7.699875 2.492520 5.633741 6.776403 41 H 3.965588 4.901107 4.926605 10.764095 4.542950 42 H 6.489451 5.761342 8.250319 14.929337 6.365889 43 H 6.061429 5.212373 7.413746 14.637430 6.087091 44 H 3.281488 3.902384 3.765431 10.639986 4.106206 45 H 2.609652 4.194217 2.692466 8.935631 3.808058 46 H 5.622648 7.067048 2.926131 9.532338 6.707716 47 H 6.655165 7.842919 3.442539 10.482075 7.720818 48 H 5.889258 6.796276 4.133883 11.228922 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696647 2.529394 1.560583 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643579 4.773656 3.904013 4.684177 18 C 6.702766 4.262983 4.240910 3.657028 4.327065 19 C 10.731236 8.840075 8.887357 8.883166 9.191954 20 C 7.543073 5.242815 5.253158 4.913390 5.438826 21 C 8.522843 6.303608 6.508260 6.130711 6.727510 22 C 9.478053 7.376857 7.568548 7.321242 7.830952 23 C 9.563561 7.551240 7.590094 7.509479 7.869099 24 C 8.703850 6.694745 6.549665 6.559678 6.806516 25 C 7.658383 5.494649 5.295505 5.201495 5.506280 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006158 3.633794 2.525196 3.555856 3.570380 28 C 4.588000 4.769670 3.793193 4.696823 4.574576 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983276 4.384749 3.832076 4.405577 4.702849 31 C 3.269313 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638070 7.567851 33 H 1.077284 2.825530 3.692162 4.707530 5.891259 34 H 4.685738 2.629677 1.919822 2.489249 3.020640 35 H 4.640016 2.755356 2.157845 1.089807 2.154425 36 H 7.922944 5.584493 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810645 6.305105 7.012927 38 H 10.300696 8.246707 8.533916 8.253619 8.808241 39 H 9.012286 7.143717 6.881411 7.027706 7.141079 40 H 7.121736 4.993710 4.564488 4.567911 4.731859 41 H 4.508336 3.890295 2.720842 3.782159 3.658522 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444123 5.043218 4.676256 5.093721 5.453811 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157116 2.843995 4.210123 46 H 6.175302 4.172206 2.769834 2.157074 1.088250 47 H 6.753505 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713760 3.016586 2.496445 3.708830 1.398606 22 C 5.964290 4.393475 3.764013 2.446869 2.417010 23 C 6.305835 5.195899 4.257795 1.427379 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710126 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535534 10.546577 7.370382 28 C 6.072750 8.468960 7.879732 11.890307 8.746477 29 C 6.522131 8.910447 8.509876 12.909589 9.522332 30 C 5.827312 8.131678 7.910422 12.690190 9.049161 31 C 4.498132 6.778725 6.559769 11.432966 7.716139 32 H 7.052050 8.484748 7.715490 10.082937 8.017575 33 H 5.477830 7.192273 7.023143 11.447409 8.015589 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117256 4.258448 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933463 37 H 4.824348 2.720947 2.721536 4.571227 2.155254 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396989 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850895 7.107877 6.276023 9.815100 6.929820 42 H 7.579454 9.970218 9.581975 13.932381 10.590942 43 H 6.471760 8.679156 8.599749 13.561372 9.809292 44 H 3.046476 4.663570 4.600963 9.540964 5.745957 45 H 2.627850 3.925911 3.451819 7.858106 4.312734 46 H 2.745331 4.785572 4.143128 8.473770 5.016488 47 H 2.699557 4.527757 4.395853 9.378582 5.559720 48 H 3.427598 5.714358 5.376023 10.151388 6.476070 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015665 9.055805 9.006738 7.895928 6.684618 27 C 8.710150 9.624326 9.379911 8.153306 7.059983 28 C 10.087059 11.005981 10.743990 9.499086 8.426178 29 C 10.820692 11.836539 11.702803 10.517663 9.367353 30 C 10.277188 11.386836 11.413552 10.326490 9.094324 31 C 8.920613 10.049478 10.131263 9.093682 7.833739 32 H 8.930939 9.494516 9.221126 8.336598 7.697473 33 H 8.978467 10.029737 10.220546 9.389439 8.261687 34 H 5.155882 6.033393 5.851863 4.713783 3.531429 35 H 6.800917 8.063124 8.378449 7.512701 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079696 41 H 8.292147 9.094452 8.717531 7.434476 6.438745 42 H 11.895445 12.902685 12.743283 11.538727 10.407953 43 H 10.986007 12.145940 12.257747 11.220837 9.958789 44 H 6.703891 7.875581 8.210828 7.454228 6.206393 45 H 5.301611 6.350086 6.570082 5.804492 4.638581 46 H 6.367062 7.341699 7.213374 6.059410 4.839701 47 H 6.751952 7.895605 8.041537 7.077682 5.777233 48 H 7.782835 8.869969 8.853373 7.735713 6.466093 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156879 5.156709 5.741503 6.295227 6.289765 33 H 3.372145 4.275014 4.701503 4.417206 3.537023 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109768 37 H 8.321516 9.153150 10.512177 11.130690 10.464703 38 H 10.034532 10.649915 12.032393 12.830700 12.332756 39 H 8.115952 8.191275 9.489119 10.602118 10.550896 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433406 5.669411 6.125093 5.452346 46 H 3.359917 3.613787 4.719062 5.486412 5.324584 47 H 3.996868 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040379 3.797223 4.216024 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744153 0.000000 33 H 2.917082 4.151683 0.000000 34 H 4.416984 5.363594 5.229076 0.000000 35 H 2.800939 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330507 8.029698 5.263583 5.198600 37 H 9.090238 9.370156 9.046062 5.700970 6.825395 38 H 10.980983 10.308027 10.831916 7.061975 8.935436 39 H 9.390454 8.351603 9.764980 4.975108 8.040534 40 H 7.078910 7.175873 7.736659 2.709728 5.586507 41 H 3.358034 5.072425 4.971978 3.152419 4.414308 42 H 3.376654 6.981798 5.190647 6.903738 5.944637 43 H 2.129093 6.970852 3.771618 6.532972 4.526656 44 H 2.967607 5.151716 2.549498 3.531452 2.453366 45 H 4.131517 4.674172 3.711532 2.388719 3.253963 46 H 4.352686 7.436749 6.379481 2.562857 3.053879 47 H 4.501119 8.583175 6.690096 3.850245 2.510662 48 H 3.199863 7.605616 5.764086 3.660756 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269045 0.000000 38 H 4.689149 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284693 4.941953 2.467359 0.000000 41 H 8.181128 8.846353 10.143823 7.368292 5.441945 42 H 10.992157 12.208845 13.901584 11.584593 9.481020 43 H 9.604297 11.088599 13.058002 11.499195 9.193504 44 H 5.524511 6.708716 8.680314 7.995923 5.790353 45 H 4.823538 5.486635 7.197580 6.331416 4.286211 46 H 5.803046 6.808352 8.363351 6.282956 3.964101 47 H 5.430707 6.943151 8.821890 7.489548 5.120589 48 H 6.718806 8.075276 9.859761 7.988792 5.621816 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476702 7.181989 6.118775 1.767818 0.000000 46 H 3.375708 6.438431 6.187962 4.650317 4.327081 47 H 4.724576 6.817895 6.074930 4.769785 4.903828 48 H 3.318893 5.105519 4.706292 4.427600 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458532307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060126574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000008 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000089 0.000003340 0.000000953 2 9 0.000002073 0.000003034 0.000001344 3 9 -0.000001096 -0.000000832 -0.000000527 4 8 -0.000000672 -0.000000658 -0.000000391 5 7 0.000003422 -0.000000712 0.000000299 6 7 0.000002843 -0.000002197 0.000000040 7 7 0.000004900 -0.000001730 0.000000490 8 7 -0.000001106 0.000000731 -0.000000060 9 7 -0.000002987 -0.000005467 -0.000002285 10 6 0.000003935 -0.000003173 0.000000072 11 6 0.000003982 -0.000000254 0.000001084 12 6 0.000001940 0.000000286 0.000000554 13 6 0.000000385 0.000000548 0.000000167 14 6 -0.000000728 0.000002040 0.000000522 15 6 -0.000002273 0.000002408 0.000000195 16 6 -0.000000393 0.000001918 0.000000436 17 6 -0.000000552 0.000002227 0.000000579 18 6 -0.000000901 0.000000789 -0.000000126 19 6 -0.000002824 -0.000004317 -0.000002115 20 6 -0.000001303 -0.000000592 -0.000000407 21 6 -0.000001042 -0.000000631 -0.000000390 22 6 -0.000001159 -0.000002006 -0.000000954 23 6 -0.000002158 -0.000003139 -0.000001425 24 6 -0.000002513 -0.000003147 -0.000001144 25 6 -0.000002141 -0.000001780 -0.000001008 26 6 0.000000450 0.000000825 0.000000334 27 6 -0.000000403 -0.000000067 -0.000000239 28 6 -0.000000350 0.000000037 0.000000227 29 6 0.000000533 0.000001331 0.000000433 30 6 0.000001343 0.000002333 0.000000846 31 6 0.000001162 0.000002077 0.000001088 32 1 0.000004195 -0.000004130 -0.000000297 33 1 0.000004352 0.000000673 0.000001198 34 1 -0.000000799 -0.000000765 -0.000000356 35 1 0.000000065 0.000003203 0.000000944 36 1 -0.000000309 0.000002655 0.000000706 37 1 -0.000000428 0.000000333 0.000000001 38 1 -0.000001173 -0.000001898 -0.000000859 39 1 -0.000003213 -0.000004002 -0.000001914 40 1 -0.000002418 -0.000001751 -0.000001104 41 1 -0.000001126 -0.000001034 -0.000000606 42 1 0.000000540 0.000001479 0.000000548 43 1 0.000002030 0.000003248 0.000001418 44 1 0.000002529 0.000001531 0.000001005 45 1 0.000001883 -0.000000021 0.000000459 46 1 -0.000003019 0.000001310 -0.000000297 47 1 -0.000002998 0.000003348 0.000000314 48 1 -0.000002387 0.000002599 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001876 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 0.000000065 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= -6.14D-11 DEPred=-6.18D-12 R= 9.93D+00 Trust test= 9.93D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-8.47926470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22882 0.77118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 A1 1.56176 0.00000 0.00000 -0.00000 0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85707 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14983 A12 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 -0.00000 0.00000 -0.00000 0.00000 1.97230 A16 1.87967 0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91515 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 -0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 -0.00000 1.91625 A31 1.91223 0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89457 0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 -0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 -0.00000 -0.00000 2.07550 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 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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 0.000021 0.000004 NO Predicted change in Energy=-2.755071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901361 8.099837 6.702087 2 9 0 -1.709367 11.024747 3.033183 3 9 0 2.316044 9.186774 -0.080003 4 8 0 1.179734 8.318069 4.482419 5 7 0 1.080724 11.283615 4.984206 6 7 0 2.361058 11.070230 5.349727 7 7 0 2.169863 13.016210 4.216800 8 7 0 -0.477956 7.325377 6.511306 9 7 0 3.571154 4.011320 12.033611 10 6 0 2.970080 12.136232 4.868186 11 6 0 0.988193 12.440467 4.307637 12 6 0 0.046270 10.312484 5.238151 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255441 8.315258 4.392887 15 6 0 -1.255329 7.085045 3.484849 16 6 0 -1.424481 7.891937 5.821394 17 6 0 -2.169792 7.374144 8.069786 18 6 0 -0.875849 7.028295 7.794872 19 6 0 2.817528 4.523242 11.316920 20 6 0 0.070060 6.386975 8.713326 21 6 0 -0.202987 6.285351 10.081250 22 6 0 0.691517 5.673571 10.937463 23 6 0 1.888500 5.153234 10.435201 24 6 0 2.174762 5.253221 9.071247 25 6 0 1.270553 5.864707 8.222995 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219083 9.180639 1.990398 28 6 0 1.312079 9.638367 0.689190 29 6 0 0.412578 10.539323 0.150877 30 6 0 -0.617435 11.000298 0.958849 31 6 0 -0.707421 10.540680 2.257241 32 1 0 4.028814 12.286903 4.998396 33 1 0 0.053858 12.812394 3.921333 34 1 0 1.008404 7.866709 5.325721 35 1 0 -2.084545 8.968641 4.122042 36 1 0 -2.727064 7.230027 8.978977 37 1 0 -1.115756 6.699146 10.485757 38 1 0 0.474532 5.601366 11.993167 39 1 0 3.099672 4.850696 8.684563 40 1 0 1.485473 5.937158 7.167388 41 1 0 1.940656 8.479205 2.377245 42 1 0 0.521424 10.872239 -0.870347 43 1 0 -1.345851 11.710572 0.596881 44 1 0 -0.908386 10.830184 5.203848 45 1 0 0.195541 9.918136 6.240521 46 1 0 -0.401526 6.452382 3.719468 47 1 0 -2.168097 6.508996 3.625463 48 1 0 -1.191315 7.382892 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841157 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650794 4.215839 4.781374 0.000000 5 N 5.380014 3.414398 5.618627 3.009328 0.000000 6 N 6.192347 4.683674 5.747295 3.118035 1.348478 7 N 7.487635 4.518329 5.757470 4.808683 2.185640 8 N 2.551289 5.224850 7.397066 2.801742 4.519863 9 N 9.329232 12.572977 13.232545 9.015957 10.429891 10 C 7.357275 5.147801 5.797555 4.234681 2.076074 11 C 6.301038 3.302321 5.621485 4.130545 1.343359 12 C 3.965784 2.907140 5.890828 2.415277 1.441415 13 C 3.993298 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753644 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105956 2.959118 4.298885 17 C 1.712432 6.237488 9.477732 4.997952 5.947320 18 C 2.538716 6.272165 8.767032 4.106249 5.462212 19 C 8.172784 11.462227 12.324360 7.987082 9.424563 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625909 10.863463 6.114800 7.253304 22 C 6.060854 9.842610 11.677596 6.992805 8.189344 23 C 6.749917 10.109856 11.270393 6.778949 8.243023 24 C 6.283563 9.211688 9.961836 5.607203 7.366578 25 C 4.971301 7.901904 9.003830 4.474275 6.315880 26 C 5.201635 2.364701 3.614795 2.347822 2.873781 27 C 6.351866 3.614409 2.343058 2.637374 3.661220 28 C 7.501672 4.067615 1.342959 4.018617 4.605163 29 C 7.736384 3.611922 2.346460 4.927956 4.935733 30 C 6.827428 2.344307 3.601858 4.779091 4.378071 31 C 5.525192 1.356578 4.054270 3.667802 3.344511 32 H 8.274140 6.195306 6.191487 4.912751 3.114164 33 H 6.218851 2.663354 5.854340 4.667051 2.126339 34 H 4.151505 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356682 6.088509 3.347930 4.015141 36 H 2.443600 7.126576 10.551157 6.055241 6.847556 37 H 4.412084 8.637364 11.384236 6.627991 7.490590 38 H 6.755334 10.698775 12.728227 8.018050 9.043282 39 H 7.106302 9.653179 9.809856 5.776406 7.690984 40 H 4.913044 7.292614 7.985896 3.601566 5.789189 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760332 4.498581 2.585749 5.967349 5.895577 43 H 7.261581 2.556965 4.498578 5.743262 5.031817 44 H 3.697494 2.321898 6.404438 3.345359 2.051927 45 H 3.620781 3.891052 6.706746 2.572892 2.055824 46 H 4.226026 4.804993 5.412769 2.561887 5.209361 47 H 3.540349 4.577471 6.403787 3.900652 5.932791 48 H 4.648123 3.726064 4.680293 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682910 0.000000 9 N 9.796267 12.006423 7.607504 0.000000 10 C 1.318768 1.356101 6.142730 10.849830 0.000000 11 C 2.201876 1.317602 5.759331 11.722324 2.081982 12 C 2.438211 3.586493 3.289156 9.915027 3.465775 13 C 3.204468 4.416958 2.956868 9.967436 4.226273 14 C 4.645910 5.819163 2.464152 10.010023 5.716711 15 C 5.695413 6.888135 3.133929 10.287082 6.729204 16 C 4.965312 6.461594 1.301107 8.866070 6.183430 17 C 6.448905 8.093887 2.300771 7.744608 7.703636 18 C 5.726564 7.611444 1.376269 6.844333 7.031904 19 C 8.870108 11.088808 6.465764 1.159165 9.978330 20 C 6.204462 8.280982 2.455568 5.378261 7.499945 21 C 7.201161 9.237243 3.728507 4.819447 8.454420 22 C 7.945697 10.063159 4.866929 3.500989 9.153905 23 C 7.816406 10.028662 5.071023 2.586543 8.995763 24 C 6.908112 9.155855 4.228953 3.502546 8.103956 25 C 6.045026 8.246353 2.849687 4.821681 7.312671 26 C 3.639746 4.166815 4.413383 11.320060 4.272195 27 C 4.019919 4.535686 5.173060 11.537773 4.481426 28 C 4.987103 4.958795 6.515457 12.863241 5.143180 29 C 5.577318 5.074913 7.181752 13.920876 5.598565 30 C 5.306234 4.737844 6.659900 13.749198 5.426188 31 C 4.388560 4.271637 5.337406 12.510642 4.784018 32 H 2.094071 2.144407 6.871434 10.871475 1.077299 33 H 3.224688 2.146233 6.090825 12.475549 3.139757 34 H 3.477470 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872970 3.315121 10.915809 6.011622 36 H 7.335367 8.951990 3.340207 7.704441 8.568950 37 H 7.587715 9.486854 4.073723 5.620265 8.821172 38 H 8.809243 10.877773 5.824968 3.481229 9.984868 39 H 7.095724 9.354201 4.862769 3.484676 8.225605 40 H 5.515340 7.699827 2.492519 5.633741 6.776350 41 H 3.965577 4.901114 4.926608 10.764103 4.542945 42 H 6.489435 5.761338 8.250320 14.929340 6.365873 43 H 6.061416 5.212365 7.413744 14.637425 6.087076 44 H 3.281489 3.902382 3.765420 10.639965 4.106206 45 H 2.609655 4.194217 2.692456 8.935609 3.808060 46 H 5.622645 7.067052 2.926144 9.532363 6.707715 47 H 6.655163 7.842921 3.442549 10.482096 7.720816 48 H 5.889252 6.796278 4.133891 11.228941 6.768186 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366710 2.891769 2.504519 1.499468 2.477727 17 C 7.056505 4.643590 4.773661 3.904013 4.684172 18 C 6.702765 4.262982 4.240911 3.657029 4.327068 19 C 10.731214 8.840058 8.887353 8.883168 9.191971 20 C 7.543065 5.242807 5.253157 4.913392 5.438836 21 C 8.522850 6.303614 6.508267 6.130714 6.727514 22 C 9.478053 7.376857 7.568552 7.321245 7.830960 23 C 9.563543 7.551226 7.590091 7.509482 7.869114 24 C 8.703817 6.694718 6.549655 6.559681 6.806537 25 C 7.658353 5.494623 5.295494 5.201496 5.506299 26 C 3.282502 2.527399 1.516877 2.515965 3.004962 27 C 4.006168 3.633794 2.525196 3.555856 3.570380 28 C 4.588009 4.769670 3.793192 4.696824 4.574576 29 C 4.606988 5.105486 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122996 6.638068 7.567847 33 H 1.077284 2.825530 3.692170 4.707533 5.891266 34 H 4.685740 2.629674 1.919822 2.489251 3.020645 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922956 5.584506 5.823651 4.937167 5.689681 37 H 8.692441 6.476410 6.810658 6.305109 7.012925 38 H 10.300705 8.246714 8.533924 8.253621 8.808246 39 H 9.012239 7.143679 6.881395 7.027708 7.141105 40 H 7.121692 4.993670 4.564468 4.567913 4.731885 41 H 4.508348 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093722 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175308 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446869 2.417011 23 C 6.305835 5.195899 4.257796 1.427379 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760033 2.478764 3.710126 1.397988 26 C 3.835226 6.192238 5.725319 10.266962 6.739079 27 C 4.829670 7.190748 6.535536 10.546581 7.370385 28 C 6.072750 8.468963 7.879734 11.890312 8.746480 29 C 6.522131 8.910450 8.509877 12.909590 9.522334 30 C 5.827312 8.131680 7.910422 12.690187 9.049161 31 C 4.498133 6.778728 6.559769 11.432961 7.716138 32 H 7.052054 8.484771 7.715500 10.082925 8.017579 33 H 5.477829 7.192277 7.023137 11.447385 8.015577 34 H 2.482994 4.227700 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326148 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824350 2.720944 2.721537 4.571226 2.155255 38 H 6.851551 5.052535 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029915 2.675847 4.581718 2.143747 41 H 4.850896 7.107881 6.276027 9.815107 6.929825 42 H 7.579455 9.970220 9.581977 13.932384 10.590945 43 H 6.471761 8.679159 8.599749 13.561367 9.809290 44 H 3.046475 4.663578 4.600959 9.540944 5.745947 45 H 2.627855 3.925927 3.451819 7.858086 4.312726 46 H 2.745332 4.785569 4.143135 8.473792 5.016502 47 H 2.699556 4.527747 4.395856 9.378602 5.559729 48 H 3.427598 5.714353 5.376027 10.151406 6.476079 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015672 9.055810 9.006737 7.895921 6.684610 27 C 8.710159 9.624335 9.379915 8.153303 7.059980 28 C 10.087068 11.005990 10.743994 9.499085 8.426176 29 C 10.820698 11.836545 11.702804 10.517660 9.367350 30 C 10.277193 11.386840 11.413550 10.326483 9.094317 31 C 8.920617 10.049480 10.131260 9.093673 7.833730 32 H 8.930967 9.494537 9.221118 8.336564 7.697443 33 H 8.978466 10.029731 10.220525 9.389406 8.261658 34 H 5.155892 6.033401 5.851864 4.713775 3.531420 35 H 6.800917 8.063124 8.378448 7.512701 6.140757 36 H 2.911766 4.236144 5.266601 5.286225 4.291451 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292159 9.094464 8.717538 7.434477 6.438744 42 H 11.895452 12.902692 12.743286 11.538725 10.407950 43 H 10.986011 12.145942 12.257743 11.220828 9.958781 44 H 6.703891 7.875576 8.210810 7.454200 6.206367 45 H 5.301618 6.350086 6.570064 5.804460 4.638548 46 H 6.367070 7.341712 7.213395 6.059438 4.839727 47 H 6.751953 7.895611 8.041555 7.077709 5.777259 48 H 7.782840 8.869978 8.853389 7.735734 6.466112 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156868 5.156695 5.741484 6.295207 6.289746 33 H 3.372160 4.275032 4.701522 4.417224 3.537037 34 H 3.182256 3.590985 4.972767 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235226 8.259371 9.530758 9.937009 9.109771 37 H 8.321529 9.153164 10.512190 11.130702 10.464713 38 H 10.034541 10.649927 12.032405 12.830709 12.332762 39 H 8.115940 8.191268 9.489114 10.602111 10.550884 40 H 5.859798 6.114930 7.462980 8.459460 8.282727 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192062 5.170399 5.230876 4.258357 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359915 3.613786 4.719060 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664276 3.040380 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744140 0.000000 33 H 2.917093 4.151683 0.000000 34 H 4.416984 5.363592 5.229079 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760227 9.330536 8.029702 5.263589 5.198599 37 H 9.090248 9.370206 9.046075 5.700986 6.825396 38 H 10.980988 10.308062 10.831916 7.061986 8.935436 39 H 9.390440 8.351545 9.764937 4.975094 8.040533 40 H 7.078895 7.175818 7.736619 2.709705 5.586506 41 H 3.358034 5.072415 4.971996 3.152420 4.414308 42 H 3.376654 6.981775 5.190666 6.903739 5.944637 43 H 2.129093 6.970833 3.771628 6.532972 4.526657 44 H 2.967607 5.151716 2.549493 3.531448 2.453364 45 H 4.131516 4.674175 3.711528 2.388715 3.253965 46 H 4.352685 7.436746 6.379489 2.562864 3.053879 47 H 4.501120 8.583172 6.690101 3.850249 2.510662 48 H 3.199863 7.605609 5.764094 3.660762 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269038 0.000000 38 H 4.689146 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764329 4.284693 4.941953 2.467358 0.000000 41 H 8.181133 8.846369 10.143837 7.368287 5.441936 42 H 10.992159 12.208856 13.901593 11.584587 9.481013 43 H 9.604300 11.088608 13.058007 11.499182 9.193491 44 H 5.524520 6.708729 8.680315 7.995886 5.790316 45 H 4.823556 5.486659 7.197588 6.331372 4.286163 46 H 5.803042 6.808354 8.363361 6.282989 3.964136 47 H 5.430695 6.943142 8.821891 7.489583 5.120626 48 H 6.718799 8.075275 9.859768 7.988818 5.621841 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240350 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375706 6.438430 6.187962 4.650316 4.327083 47 H 4.724576 6.817897 6.074931 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458531956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060126247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000007 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2729 402. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000020 0.000003411 0.000000979 2 9 0.000002085 0.000003006 0.000001347 3 9 -0.000001069 -0.000000850 -0.000000540 4 8 -0.000000592 -0.000000703 -0.000000350 5 7 0.000002982 -0.000000676 0.000000399 6 7 0.000002893 -0.000002343 0.000000034 7 7 0.000004756 -0.000001830 0.000000558 8 7 -0.000001034 0.000000658 -0.000000050 9 7 -0.000002967 -0.000005505 -0.000002286 10 6 0.000004035 -0.000002839 0.000000030 11 6 0.000004161 -0.000000472 0.000000863 12 6 0.000001988 0.000000356 0.000000564 13 6 0.000000302 0.000000680 0.000000201 14 6 -0.000000617 0.000002122 0.000000508 15 6 -0.000002345 0.000002374 0.000000161 16 6 -0.000000653 0.000001967 0.000000360 17 6 -0.000000418 0.000002201 0.000000546 18 6 -0.000000960 0.000000763 0.000000117 19 6 -0.000002655 -0.000004412 -0.000001933 20 6 -0.000001361 -0.000000546 -0.000000494 21 6 -0.000000999 -0.000000603 -0.000000419 22 6 -0.000001412 -0.000001865 -0.000000882 23 6 -0.000002219 -0.000003118 -0.000001405 24 6 -0.000002550 -0.000003105 -0.000001484 25 6 -0.000002163 -0.000001808 -0.000001014 26 6 0.000000301 0.000000933 0.000000336 27 6 -0.000000460 -0.000000091 -0.000000082 28 6 -0.000000382 0.000000156 -0.000000020 29 6 0.000000493 0.000001340 0.000000501 30 6 0.000001330 0.000002269 0.000001038 31 6 0.000001328 0.000001995 0.000000879 32 1 0.000004203 -0.000004156 -0.000000261 33 1 0.000004470 0.000000705 0.000001241 34 1 -0.000000794 -0.000000763 -0.000000388 35 1 0.000000071 0.000003146 0.000000956 36 1 -0.000000293 0.000002629 0.000000700 37 1 -0.000000396 0.000000359 0.000000016 38 1 -0.000001149 -0.000001881 -0.000000831 39 1 -0.000003159 -0.000004068 -0.000001923 40 1 -0.000002412 -0.000001794 -0.000001089 41 1 -0.000001085 -0.000001055 -0.000000565 42 1 0.000000558 0.000001459 0.000000558 43 1 0.000002035 0.000003229 0.000001415 44 1 0.000002604 0.000001504 0.000001034 45 1 0.000001887 -0.000000036 0.000000422 46 1 -0.000002996 0.000001310 -0.000000297 47 1 -0.000002961 0.000003378 0.000000319 48 1 -0.000002360 0.000002566 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005505 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000022 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 1.32D-11 DEPred=-2.76D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.65893903D-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: 0.79293 0.20707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 -0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 -0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 -0.00000 0.00000 2.05649 R27 2.05690 0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 -0.00000 0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 0.00000 2.03350 R31 2.77062 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.798056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901359 8.099841 6.702088 2 9 0 -1.709368 11.024745 3.033181 3 9 0 2.316046 9.186776 -0.080001 4 8 0 1.179735 8.318071 4.482420 5 7 0 1.080722 11.283616 4.984206 6 7 0 2.361055 11.070234 5.349730 7 7 0 2.169859 13.016212 4.216801 8 7 0 -0.477956 7.325376 6.511305 9 7 0 3.571153 4.011315 12.033609 10 6 0 2.970076 12.136236 4.868189 11 6 0 0.988190 12.440468 4.307636 12 6 0 0.046268 10.312485 5.238150 13 6 0 0.063993 9.133623 4.235431 14 6 0 -1.255440 8.315257 4.392887 15 6 0 -1.255326 7.085044 3.484849 16 6 0 -1.424480 7.891937 5.821393 17 6 0 -2.169790 7.374148 8.069787 18 6 0 -0.875848 7.028297 7.794872 19 6 0 2.817527 4.523238 11.316918 20 6 0 0.070061 6.386975 8.713326 21 6 0 -0.202983 6.285357 10.081251 22 6 0 0.691521 5.673576 10.937464 23 6 0 1.888500 5.153231 10.435200 24 6 0 2.174758 5.253212 9.071245 25 6 0 1.270549 5.864700 8.222993 26 6 0 0.188452 9.632094 2.808212 27 6 0 1.219085 9.180641 1.990399 28 6 0 1.312081 9.638368 0.689191 29 6 0 0.412579 10.539323 0.150877 30 6 0 -0.617435 11.000297 0.958848 31 6 0 -0.707421 10.540679 2.257240 32 1 0 4.028810 12.286908 4.998401 33 1 0 0.053856 12.812393 3.921330 34 1 0 1.008405 7.866710 5.325721 35 1 0 -2.084545 8.968639 4.122041 36 1 0 -2.727061 7.230033 8.978979 37 1 0 -1.115748 6.699159 10.485760 38 1 0 0.474539 5.601377 11.993169 39 1 0 3.099665 4.850680 8.684559 40 1 0 1.485467 5.937145 7.167385 41 1 0 1.940659 8.479207 2.377246 42 1 0 0.521425 10.872239 -0.870347 43 1 0 -1.345852 11.710569 0.596879 44 1 0 -0.908389 10.830184 5.203846 45 1 0 0.195539 9.918137 6.240521 46 1 0 -0.401523 6.452381 3.719470 47 1 0 -2.168093 6.508994 3.625462 48 1 0 -1.191312 7.382890 2.439836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841155 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650793 4.215838 4.781374 0.000000 5 N 5.380010 3.414398 5.618627 3.009327 0.000000 6 N 6.192342 4.683675 5.747297 3.118035 1.348478 7 N 7.487630 4.518330 5.757470 4.808683 2.185640 8 N 2.551289 5.224850 7.397066 2.801742 4.519865 9 N 9.329232 12.572979 13.232544 9.015957 10.429894 10 C 7.357270 5.147802 5.797556 4.234681 2.076074 11 C 6.301034 3.302321 5.621484 4.130544 1.343359 12 C 3.965780 2.907140 5.890828 2.415277 1.441415 13 C 3.993296 2.857719 4.868010 1.403926 2.493366 14 C 2.843916 3.065319 5.789801 2.436822 3.823411 15 C 3.753647 3.991417 5.466273 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298884 17 C 1.712432 6.237487 9.477732 4.997951 5.947317 18 C 2.538716 6.272165 8.767032 4.106249 5.462211 19 C 8.172784 11.462228 12.324359 7.987082 9.424566 20 C 3.975968 7.545815 9.497681 4.781326 6.237376 21 C 4.689598 8.625908 10.863461 6.114797 7.253300 22 C 6.060854 9.842609 11.677594 6.992803 8.189341 23 C 6.749917 10.109857 11.270392 6.778949 8.243025 24 C 6.283563 9.211691 9.961837 5.607205 7.366585 25 C 4.971300 7.901906 9.003831 4.474278 6.315887 26 C 5.201634 2.364701 3.614795 2.347822 2.873781 27 C 6.351865 3.614409 2.343058 2.637374 3.661220 28 C 7.501671 4.067615 1.342959 4.018617 4.605163 29 C 7.736383 3.611922 2.346460 4.927956 4.935733 30 C 6.827426 2.344307 3.601858 4.779091 4.378072 31 C 5.525190 1.356578 4.054270 3.667802 3.344512 32 H 8.274135 6.195307 6.191490 4.912752 3.114164 33 H 6.218847 2.663354 5.854337 4.667050 2.126339 34 H 4.151504 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015142 36 H 2.443600 7.126574 10.551157 6.055240 6.847551 37 H 4.412084 8.637361 11.384233 6.627987 7.490582 38 H 6.755334 10.698773 12.728224 8.018047 9.043277 39 H 7.106302 9.653184 9.809858 5.776410 7.690995 40 H 4.913043 7.292619 7.985899 3.601572 5.789201 41 H 6.503330 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895578 43 H 7.261579 2.556965 4.498578 5.743262 5.031818 44 H 3.697489 2.321898 6.404438 3.345359 2.051927 45 H 3.620776 3.891052 6.706746 2.572892 2.055823 46 H 4.226028 4.804994 5.412770 2.561887 5.209361 47 H 3.540353 4.577471 6.403787 3.900653 5.932791 48 H 4.648125 3.726064 4.680294 3.266278 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682911 0.000000 9 N 9.796270 12.006426 7.607504 0.000000 10 C 1.318768 1.356101 6.142731 10.849833 0.000000 11 C 2.201876 1.317602 5.759332 11.722327 2.081982 12 C 2.438211 3.586493 3.289157 9.915029 3.465775 13 C 3.204469 4.416958 2.956869 9.967436 4.226274 14 C 4.645911 5.819164 2.464151 10.010022 5.716711 15 C 5.695413 6.888135 3.133927 10.287079 6.729205 16 C 4.965311 6.461593 1.301107 8.866070 6.183430 17 C 6.448901 8.093883 2.300771 7.744608 7.703632 18 C 5.726563 7.611442 1.376269 6.844332 7.031903 19 C 8.870110 11.088812 6.465763 1.159165 9.978333 20 C 6.204462 8.280983 2.455568 5.378260 7.499945 21 C 7.201155 9.237238 3.728507 4.819447 8.454413 22 C 7.945693 10.063155 4.866929 3.500989 9.153900 23 C 7.816408 10.028665 5.071023 2.586543 8.995765 24 C 6.908120 9.155863 4.228953 3.502546 8.103964 25 C 6.045033 8.246360 2.849688 4.821681 7.312679 26 C 3.639748 4.166815 4.413383 11.320060 4.272197 27 C 4.019921 4.535686 5.173060 11.537773 4.481427 28 C 4.987105 4.958795 6.515457 12.863240 5.143182 29 C 5.577320 5.074914 7.181752 13.920876 5.598567 30 C 5.306236 4.737845 6.659901 13.749198 5.426190 31 C 4.388562 4.271638 5.337406 12.510642 4.784020 32 H 2.094071 2.144407 6.871435 10.871478 1.077299 33 H 3.224688 2.146233 6.090826 12.475553 3.139757 34 H 3.477471 5.394075 1.976846 8.150307 4.720841 35 H 5.068262 5.872971 3.315121 10.915809 6.011623 36 H 7.335361 8.951985 3.340207 7.704441 8.568944 37 H 7.587704 9.486844 4.073722 5.620265 8.821160 38 H 8.809235 10.877766 5.824968 3.481229 9.984860 39 H 7.095737 9.354214 4.862769 3.484676 8.225619 40 H 5.515354 7.699840 2.492520 5.633741 6.776364 41 H 3.965578 4.901113 4.926608 10.764102 4.542946 42 H 6.489437 5.761339 8.250320 14.929339 6.365876 43 H 6.061417 5.212366 7.413744 14.637426 6.087078 44 H 3.281489 3.902382 3.765422 10.639968 4.106206 45 H 2.609655 4.194217 2.692458 8.935613 3.808060 46 H 5.622646 7.067052 2.926142 9.532359 6.707715 47 H 6.655163 7.842921 3.442547 10.482093 7.720817 48 H 5.889253 6.796278 4.133890 11.228938 6.768187 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434323 1.547732 0.000000 14 C 4.696649 2.529394 1.560583 0.000000 15 C 5.864376 3.896741 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056501 4.643587 4.773660 3.904013 4.684174 18 C 6.702764 4.262982 4.240910 3.657028 4.327068 19 C 10.731218 8.840060 8.887354 8.883168 9.191968 20 C 7.543065 5.242808 5.253157 4.913391 5.438834 21 C 8.522846 6.303611 6.508265 6.130713 6.727514 22 C 9.478051 7.376856 7.568551 7.321244 7.830959 23 C 9.563546 7.551228 7.590091 7.509481 7.869112 24 C 8.703824 6.694724 6.549658 6.559681 6.806534 25 C 7.658359 5.494628 5.295497 5.201496 5.506296 26 C 3.282501 2.527399 1.516877 2.515965 3.004962 27 C 4.006167 3.633794 2.525196 3.555856 3.570380 28 C 4.588008 4.769670 3.793192 4.696824 4.574576 29 C 4.606987 5.105486 4.333715 5.071825 5.082256 30 C 3.983278 4.384748 3.832076 4.405577 4.702849 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122997 6.638069 7.567848 33 H 1.077284 2.825529 3.692169 4.707532 5.891265 34 H 4.685740 2.629675 1.919822 2.489251 3.020644 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922952 5.584502 5.823649 4.937168 5.689683 37 H 8.692433 6.476404 6.810654 6.305108 7.012926 38 H 10.300700 8.246710 8.533921 8.253621 8.808246 39 H 9.012250 7.143688 6.881399 7.027708 7.141100 40 H 7.121703 4.993680 4.564474 4.567913 4.731880 41 H 4.508346 3.890295 2.720842 3.782160 3.658523 42 H 5.430352 6.152466 5.413039 6.115312 6.038826 43 H 4.444122 5.043217 4.676256 5.093721 5.453811 44 H 2.644469 1.086535 2.182126 2.665138 4.135383 45 H 3.275133 1.087446 2.157117 2.843997 4.210125 46 H 6.175307 4.172206 2.769834 2.157074 1.088250 47 H 6.753508 4.687292 3.498993 2.164362 1.088462 48 H 5.815325 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764014 2.446868 2.417011 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753166 2.447256 2.417287 25 C 4.140116 3.760032 2.478764 3.710126 1.397988 26 C 3.835226 6.192237 5.725318 10.266963 6.739079 27 C 4.829670 7.190747 6.535536 10.546581 7.370384 28 C 6.072750 8.468962 7.879734 11.890311 8.746480 29 C 6.522131 8.910449 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690188 9.049161 31 C 4.498133 6.778727 6.559769 11.432962 7.716138 32 H 7.052054 8.484766 7.715498 10.082928 8.017579 33 H 5.477829 7.192274 7.023137 11.447388 8.015578 34 H 2.482994 4.227699 3.217150 7.095503 3.813918 35 H 2.117255 4.258446 4.326149 9.775385 5.690976 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720944 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157504 5.874776 4.619336 2.667608 3.396989 40 H 3.755090 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107880 6.276027 9.815106 6.929825 42 H 7.579455 9.970219 9.581977 13.932384 10.590944 43 H 6.471761 8.679158 8.599749 13.561368 9.809290 44 H 3.046475 4.663575 4.600958 9.540946 5.745948 45 H 2.627854 3.925923 3.451819 7.858089 4.312726 46 H 2.745332 4.785570 4.143135 8.473789 5.016500 47 H 2.699557 4.527750 4.395856 9.378599 5.559728 48 H 3.427598 5.714354 5.376026 10.151403 6.476077 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015670 9.055809 9.006737 7.895923 6.684613 27 C 8.710157 9.624333 9.379915 8.153305 7.059981 28 C 10.087066 11.005988 10.743994 9.499086 8.426178 29 C 10.820697 11.836543 11.702804 10.517662 9.367351 30 C 10.277191 11.386838 11.413550 10.326485 9.094319 31 C 8.920615 10.049478 10.131260 9.093675 7.833732 32 H 8.930960 9.494531 9.221120 8.336573 7.697451 33 H 8.978463 10.029729 10.220528 9.389413 8.261664 34 H 5.155890 6.033399 5.851864 4.713778 3.531423 35 H 6.800916 8.063124 8.378448 7.512701 6.140757 36 H 2.911767 4.236145 5.266601 5.286224 4.291450 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137187 1.079696 41 H 8.292157 9.094462 8.717537 7.434478 6.438746 42 H 11.895451 12.902690 12.743285 11.538727 10.407952 43 H 10.986009 12.145940 12.257743 11.220830 9.958783 44 H 6.703889 7.875575 8.210812 7.454206 6.206372 45 H 5.301614 6.350084 6.570066 5.804466 4.638555 46 H 6.367070 7.341711 7.213392 6.059433 4.839723 47 H 6.751954 7.895611 8.041552 7.077704 5.777254 48 H 7.782840 8.869977 8.853387 7.735731 6.466109 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156870 5.156697 5.741487 6.295210 6.289749 33 H 3.372158 4.275030 4.701520 4.417222 3.537035 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235225 8.259370 9.530758 9.937008 9.109770 37 H 8.321525 9.153160 10.512186 11.130698 10.464709 38 H 10.034538 10.649924 12.032402 12.830706 12.332760 39 H 8.115943 8.191271 9.489116 10.602114 10.550887 40 H 5.859803 6.114933 7.462983 8.459463 8.282731 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170399 5.230875 4.258356 45 H 3.444215 4.433405 5.669410 6.125092 5.452345 46 H 3.359916 3.613787 4.719061 5.486411 5.324583 47 H 3.996869 4.613470 5.525060 5.914065 5.448594 48 H 2.664277 3.040380 3.797225 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744142 0.000000 33 H 2.917092 4.151683 0.000000 34 H 4.416984 5.363593 5.229078 0.000000 35 H 2.800940 7.010850 4.403123 3.497060 0.000000 36 H 7.760226 9.330530 8.029699 5.263588 5.198599 37 H 9.090244 9.370193 9.046068 5.700982 6.825395 38 H 10.980986 10.308053 10.831912 7.061983 8.935436 39 H 9.390443 8.351560 9.764947 4.975098 8.040534 40 H 7.078899 7.175833 7.736629 2.709711 5.586507 41 H 3.358034 5.072417 4.971994 3.152420 4.414308 42 H 3.376654 6.981779 5.190663 6.903739 5.944637 43 H 2.129093 6.970835 3.771627 6.532972 4.526656 44 H 2.967607 5.151716 2.549494 3.531448 2.453364 45 H 4.131516 4.674174 3.711529 2.388715 3.253965 46 H 4.352685 7.436748 6.379488 2.562863 3.053879 47 H 4.501120 8.583173 6.690100 3.850249 2.510662 48 H 3.199863 7.605611 5.764093 3.660761 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269040 0.000000 38 H 4.689147 2.450800 0.000000 39 H 6.300694 4.942763 4.289724 0.000000 40 H 4.764328 4.284693 4.941953 2.467359 0.000000 41 H 8.181132 8.846365 10.143834 7.368290 5.441940 42 H 10.992159 12.208853 13.901590 11.584590 9.481016 43 H 9.604299 11.088604 13.058004 11.499186 9.193495 44 H 5.524517 6.708723 8.680312 7.995894 5.790325 45 H 4.823551 5.486651 7.197584 6.331381 4.286174 46 H 5.803043 6.808355 8.363360 6.282983 3.964129 47 H 5.430698 6.943146 8.821892 7.489576 5.120618 48 H 6.718801 8.075276 9.859767 7.988813 5.621836 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240349 4.710690 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375707 6.438431 6.187962 4.650316 4.327083 47 H 4.724577 6.817897 6.074931 4.769784 4.903830 48 H 3.318895 5.105520 4.706292 4.427599 4.774520 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458747777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060342064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1712 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1271 225. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000056 0.000003362 0.000000961 2 9 0.000002130 0.000002991 0.000001324 3 9 -0.000001013 -0.000000883 -0.000000590 4 8 -0.000000590 -0.000000724 -0.000000360 5 7 0.000002843 -0.000000561 0.000000302 6 7 0.000002906 -0.000002455 0.000000066 7 7 0.000004673 -0.000001891 0.000000589 8 7 -0.000000947 0.000000681 -0.000000110 9 7 -0.000002919 -0.000005524 -0.000002236 10 6 0.000004106 -0.000002710 -0.000000044 11 6 0.000004208 -0.000000502 0.000000932 12 6 0.000001983 0.000000355 0.000000567 13 6 0.000000281 0.000000740 0.000000149 14 6 -0.000000597 0.000002132 0.000000546 15 6 -0.000002350 0.000002375 0.000000152 16 6 -0.000000794 0.000002051 0.000000289 17 6 -0.000000413 0.000002202 0.000000497 18 6 -0.000001037 0.000000720 0.000000317 19 6 -0.000002807 -0.000004317 -0.000002087 20 6 -0.000001358 -0.000000536 -0.000000528 21 6 -0.000000986 -0.000000648 -0.000000393 22 6 -0.000001350 -0.000001919 -0.000000917 23 6 -0.000002188 -0.000003137 -0.000001347 24 6 -0.000002540 -0.000003087 -0.000001389 25 6 -0.000002134 -0.000001800 -0.000000992 26 6 0.000000216 0.000001010 0.000000300 27 6 -0.000000527 -0.000000089 0.000000009 28 6 -0.000000407 0.000000180 -0.000000031 29 6 0.000000442 0.000001379 0.000000496 30 6 0.000001312 0.000002248 0.000001151 31 6 0.000001422 0.000001933 0.000000855 32 1 0.000004207 -0.000004177 -0.000000263 33 1 0.000004520 0.000000692 0.000001274 34 1 -0.000000786 -0.000000766 -0.000000373 35 1 0.000000092 0.000003121 0.000000970 36 1 -0.000000288 0.000002619 0.000000693 37 1 -0.000000418 0.000000336 0.000000009 38 1 -0.000001166 -0.000001899 -0.000000865 39 1 -0.000003158 -0.000004033 -0.000001927 40 1 -0.000002397 -0.000001771 -0.000001110 41 1 -0.000001064 -0.000001077 -0.000000573 42 1 0.000000568 0.000001456 0.000000551 43 1 0.000002053 0.000003228 0.000001407 44 1 0.000002649 0.000001487 0.000001046 45 1 0.000001889 -0.000000032 0.000000424 46 1 -0.000002998 0.000001307 -0.000000302 47 1 -0.000002960 0.000003373 0.000000317 48 1 -0.000002361 0.000002560 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005524 RMS 0.000001875 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 0.000000053 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= 2.27D-11 DEPred=-1.80D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.32765563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53783 R5 2.65304 0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 0.00000 0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 -0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 0.00000 0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64181 R35 2.60995 -0.00000 0.00000 -0.00000 -0.00000 2.60995 R36 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 -0.00000 0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 0.00000 0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 0.00000 0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 0.00000 -0.00000 -0.00000 2.62274 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60835 -0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56177 A2 1.85707 0.00000 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0.00000 -0.01127 D103 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D108 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 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 0.000058 0.000004 NO Predicted change in Energy=-2.793428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901382 8.099785 6.702067 2 9 0 -1.709347 11.024770 3.033210 3 9 0 2.316010 9.186767 -0.080026 4 8 0 1.179726 8.318038 4.482397 5 7 0 1.080756 11.283589 4.984201 6 7 0 2.361098 11.070181 5.349681 7 7 0 2.169893 13.016188 4.216804 8 7 0 -0.477957 7.325385 6.511308 9 7 0 3.571168 4.011395 12.033647 10 6 0 2.970119 12.136186 4.868145 11 6 0 0.988219 12.440458 4.307664 12 6 0 0.046298 10.312464 5.238155 13 6 0 0.063995 9.133610 4.235426 14 6 0 -1.255448 8.315262 4.392887 15 6 0 -1.255362 7.085058 3.484837 16 6 0 -1.424486 7.891931 5.821390 17 6 0 -2.169813 7.374096 8.069768 18 6 0 -0.875859 7.028281 7.794867 19 6 0 2.817538 4.523300 11.316948 20 6 0 0.070055 6.386977 8.713329 21 6 0 -0.203030 6.285291 10.081241 22 6 0 0.691479 5.673530 10.937461 23 6 0 1.888505 5.153272 10.435220 24 6 0 2.174804 5.253319 9.071279 25 6 0 1.270590 5.864787 8.223018 26 6 0 0.188449 9.632092 2.808211 27 6 0 1.219067 9.180629 1.990384 28 6 0 1.312058 9.638367 0.689179 29 6 0 0.412566 10.539341 0.150881 30 6 0 -0.617434 11.000324 0.958867 31 6 0 -0.707415 10.540695 2.257255 32 1 0 4.028858 12.286840 4.998327 33 1 0 0.053877 12.812404 3.921394 34 1 0 1.008403 7.866686 5.325705 35 1 0 -2.084546 8.968659 4.122055 36 1 0 -2.727093 7.229963 8.978952 37 1 0 -1.115834 6.699023 10.485734 38 1 0 0.474464 5.601278 11.993156 39 1 0 3.099747 4.850855 8.684610 40 1 0 1.485541 5.937283 7.167422 41 1 0 1.940633 8.479180 2.377217 42 1 0 0.521407 10.872265 -0.870340 43 1 0 -1.345843 11.710611 0.596911 44 1 0 -0.908354 10.830174 5.203868 45 1 0 0.195578 9.918108 6.240521 46 1 0 -0.401565 6.452381 3.719440 47 1 0 -2.168136 6.509018 3.625456 48 1 0 -1.191358 7.382914 2.439827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841177 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650807 4.215838 4.781374 0.000000 5 N 5.380064 3.414386 5.618622 3.009335 0.000000 6 N 6.192406 4.683655 5.747261 3.118031 1.348478 7 N 7.487682 4.518312 5.757479 4.808699 2.185639 8 N 2.551288 5.224839 7.397073 2.801741 4.519847 9 N 9.329233 12.572952 13.232572 9.015960 10.429843 10 C 7.357331 5.147780 5.797528 4.234686 2.076074 11 C 6.301079 3.302312 5.621509 4.130564 1.343359 12 C 3.965829 2.907137 5.890827 2.415278 1.441416 13 C 3.993316 2.857718 4.868010 1.403926 2.493366 14 C 2.843912 3.065319 5.789801 2.436820 3.823411 15 C 3.753614 3.991416 5.466273 2.906032 5.033210 16 C 1.732056 4.203544 7.105957 2.959120 4.298891 17 C 1.712432 6.237496 9.477739 4.997966 5.947357 18 C 2.538716 6.272161 8.767042 4.106258 5.462218 19 C 8.172785 11.462203 12.324385 7.987086 9.424520 20 C 3.975968 7.545803 9.497696 4.781333 6.237364 21 C 4.689596 8.625914 10.863493 6.114828 7.253337 22 C 6.060853 9.842608 11.677627 6.992830 8.189359 23 C 6.749918 10.109836 11.270415 6.778954 8.242988 24 C 6.283566 9.211653 9.961844 5.607185 7.366498 25 C 4.971304 7.901871 9.003833 4.474253 6.315804 26 C 5.201647 2.364700 3.614795 2.347822 2.873776 27 C 6.351872 3.614409 2.343058 2.637374 3.661217 28 C 7.501675 4.067614 1.342959 4.018617 4.605157 29 C 7.736389 3.611921 2.346461 4.927956 4.935723 30 C 6.827436 2.344306 3.601858 4.779090 4.378059 31 C 5.525204 1.356578 4.054270 3.667801 3.344500 32 H 8.274200 6.195281 6.191444 4.912752 3.114164 33 H 6.218880 2.663356 5.854388 4.667075 2.126339 34 H 4.151520 4.755543 5.716151 0.971719 3.434688 35 H 2.842292 2.356682 6.088510 3.347928 4.015138 36 H 2.443598 7.126585 10.551164 6.055257 6.847600 37 H 4.412080 8.637387 11.384275 6.628036 7.490668 38 H 6.755331 10.698782 12.728266 8.018084 9.043323 39 H 7.106306 9.653131 9.809854 5.776369 7.690865 40 H 4.913050 7.292568 7.985883 3.601510 5.789066 41 H 6.503336 4.498079 2.584498 2.244266 3.924342 42 H 8.760335 4.498581 2.585749 5.967349 5.895567 43 H 7.261590 2.556965 4.498578 5.743262 5.031804 44 H 3.697537 2.321898 6.404440 3.345359 2.051926 45 H 3.620840 3.891052 6.706744 2.572892 2.055825 46 H 4.226001 4.804992 5.412765 2.561885 5.209363 47 H 3.540300 4.577473 6.403788 3.900651 5.932791 48 H 4.648094 3.726062 4.680297 3.266281 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840775 6.682896 0.000000 9 N 9.796230 12.006369 7.607507 0.000000 10 C 1.318768 1.356101 6.142721 10.849788 0.000000 11 C 2.201876 1.317602 5.759314 11.722267 2.081982 12 C 2.438211 3.586494 3.289135 9.914984 3.465775 13 C 3.204458 4.416963 2.956862 9.967427 4.226269 14 C 4.645906 5.819165 2.464155 10.010030 5.716708 15 C 5.695405 6.888139 3.133950 10.287125 6.729200 16 C 4.965323 6.461600 1.301107 8.866073 6.183440 17 C 6.448958 8.093922 2.300771 7.744609 7.703686 18 C 5.726585 7.611450 1.376270 6.844334 7.031923 19 C 8.870076 11.088761 6.465766 1.159165 9.978294 20 C 6.204466 8.280972 2.455569 5.378261 7.499947 21 C 7.201220 9.237281 3.728511 4.819446 8.454478 22 C 7.945738 10.063179 4.866933 3.500988 9.153946 23 C 7.816384 10.028626 5.071026 2.586543 8.995738 24 C 6.908029 9.155768 4.228954 3.502546 8.103870 25 C 6.044948 8.246274 2.849687 4.821681 7.312593 26 C 3.639723 4.166817 4.413380 11.320057 4.272178 27 C 4.019890 4.535695 5.173063 11.537785 4.481407 28 C 4.987069 4.958799 6.515461 12.863255 5.143153 29 C 5.577283 5.074909 7.181753 13.920882 5.598533 30 C 5.306202 4.737832 6.659898 13.749191 5.426156 31 C 4.388534 4.271627 5.337400 12.510630 4.783993 32 H 2.094071 2.144406 6.871429 10.871439 1.077299 33 H 3.224688 2.146233 6.090803 12.475485 3.139757 34 H 3.477461 5.394079 1.976848 8.150308 4.720838 35 H 5.068255 5.872965 3.315119 10.915808 6.011615 36 H 7.335432 8.952035 3.340207 7.704442 8.569012 37 H 7.587827 9.486942 4.073730 5.620263 8.821284 38 H 8.809316 10.877823 5.824972 3.481227 9.984943 39 H 7.095588 9.354068 4.862767 3.484677 8.225463 40 H 5.515199 7.699700 2.492516 5.633741 6.776211 41 H 3.965554 4.901130 4.926615 10.764125 4.542934 42 H 6.489399 5.761332 8.250322 14.929349 6.365838 43 H 6.061385 5.212346 7.413740 14.637413 6.087042 44 H 3.281491 3.902379 3.765394 10.639913 4.106206 45 H 2.609663 4.194216 2.692432 8.935557 3.808065 46 H 5.622639 7.067060 2.926175 9.532421 6.707713 47 H 6.655157 7.842924 3.442572 10.482147 7.720813 48 H 5.889239 6.796281 4.133910 11.228988 6.768177 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434334 1.547732 0.000000 14 C 4.696653 2.529395 1.560583 0.000000 15 C 5.864386 3.896742 2.549638 1.529038 0.000000 16 C 5.366714 2.891773 2.504521 1.499468 2.477726 17 C 7.056530 4.643618 4.773674 3.904012 4.684160 18 C 6.702763 4.262982 4.240915 3.657031 4.327078 19 C 10.731163 8.840018 8.887346 8.883176 9.192011 20 C 7.543046 5.242790 5.253156 4.913396 5.438858 21 C 8.522872 6.303632 6.508285 6.130721 6.727523 22 C 9.478059 7.376861 7.568565 7.321252 7.830978 23 C 9.563501 7.551191 7.590085 7.509489 7.869150 24 C 8.703734 6.694650 6.549630 6.559686 6.806588 25 C 7.658276 5.494555 5.295467 5.201500 5.506347 26 C 3.282517 2.527398 1.516877 2.515965 3.004962 27 C 4.006191 3.633793 2.525196 3.555855 3.570380 28 C 4.588030 4.769668 3.793192 4.696823 4.574576 29 C 4.607002 5.105485 4.333715 5.071825 5.082255 30 C 3.983284 4.384745 3.832075 4.405577 4.702849 31 C 3.269319 3.083169 2.547179 3.132701 3.707915 32 H 3.121875 4.451569 5.122989 6.638064 7.567839 33 H 1.077284 2.825529 3.692187 4.707539 5.891281 34 H 4.685745 2.629666 1.919820 2.489255 3.020657 35 H 4.640013 2.755356 2.157844 1.089807 2.154424 36 H 7.922987 5.584539 5.823666 4.937165 5.689665 37 H 8.692506 6.476465 6.810695 6.305117 7.012920 38 H 10.300734 8.246736 8.533946 8.253629 8.808257 39 H 9.012119 7.143584 6.881354 7.027712 7.141168 40 H 7.121575 4.993566 4.564417 4.567915 4.731952 41 H 4.508375 3.890296 2.720843 3.782160 3.658523 42 H 5.430366 6.152464 5.413039 6.115312 6.038826 43 H 4.444121 5.043214 4.676256 5.093722 5.453811 44 H 2.644463 1.086535 2.182126 2.665136 4.135381 45 H 3.275128 1.087446 2.157118 2.844002 4.210130 46 H 6.175320 4.172207 2.769833 2.157075 1.088250 47 H 6.753515 4.687293 3.498993 2.164363 1.088462 48 H 5.815336 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222947 1.367288 0.000000 19 C 7.716449 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219098 0.000000 21 C 4.713764 3.016581 2.496445 3.708829 1.398606 22 C 5.964293 4.393471 3.764014 2.446868 2.417011 23 C 6.305838 5.195900 4.257797 1.427378 2.791720 24 C 5.520773 4.937249 3.753167 2.447256 2.417287 25 C 4.140116 3.760037 2.478765 3.710126 1.397988 26 C 3.835227 6.192247 5.725323 10.266960 6.739080 27 C 4.829671 7.190756 6.535544 10.546593 7.370394 28 C 6.072751 8.468969 7.879742 11.890326 8.746490 29 C 6.522132 8.910455 8.509882 12.909596 9.522339 30 C 5.827313 8.131686 7.910424 12.690181 9.049159 31 C 4.498134 6.778736 6.559769 11.432951 7.716134 32 H 7.052065 8.484829 7.715525 10.082897 8.017590 33 H 5.477828 7.192287 7.023125 11.447326 8.015548 34 H 2.483000 4.227716 3.217161 7.095505 3.813926 35 H 2.117254 4.258443 4.326146 9.775384 5.690974 36 H 3.479250 1.076081 2.206763 6.598119 2.933465 37 H 4.824354 2.720936 2.721537 4.571225 2.155255 38 H 6.851554 5.052530 4.635228 2.666325 3.396783 39 H 6.157504 5.874781 4.619337 2.667608 3.396989 40 H 3.755090 4.029923 2.675850 4.581717 2.143748 41 H 4.850899 7.107891 6.276039 9.815128 6.929840 42 H 7.579455 9.970224 9.581982 13.932392 10.590950 43 H 6.471761 8.679163 8.599748 13.561356 9.809286 44 H 3.046473 4.663597 4.600948 9.540895 5.745920 45 H 2.627865 3.925967 3.451822 7.858036 4.312705 46 H 2.745335 4.785562 4.143153 8.473848 5.016535 47 H 2.699554 4.527722 4.395862 9.378650 5.559752 48 H 3.427597 5.714340 5.376036 10.151449 6.476101 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398494 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408603 2.782113 2.404560 1.382405 0.000000 26 C 8.015691 9.055825 9.006736 7.895903 6.684591 27 C 8.710184 9.624359 9.379926 8.153298 7.059971 28 C 10.087092 11.006014 10.744007 9.499083 8.426171 29 C 10.820718 11.836563 11.702810 10.517652 9.367340 30 C 10.277206 11.386849 11.413545 10.326465 9.094299 31 C 8.920629 10.049487 10.131251 9.093649 7.833706 32 H 8.931040 9.494593 9.221101 8.336478 7.697366 33 H 8.978469 10.029719 10.220474 9.389324 8.261582 34 H 5.155919 6.033423 5.851867 4.713757 3.531397 35 H 6.800916 8.063124 8.378447 7.512698 6.140754 36 H 2.911759 4.236140 5.266604 5.286231 4.291458 37 H 1.080740 2.126517 3.379046 3.862517 3.392764 38 H 2.140629 1.080188 2.151136 3.398470 3.862278 39 H 3.862191 3.398807 2.150162 1.080282 2.141715 40 H 3.385664 3.861774 3.384607 2.137186 1.079696 41 H 8.292190 9.094495 8.717557 7.434479 6.438742 42 H 11.895472 12.902711 12.743294 11.538720 10.407943 43 H 10.986020 12.145947 12.257734 11.220806 9.958760 44 H 6.703895 7.875566 8.210767 7.454129 6.206298 45 H 5.301639 6.350088 6.570021 5.804376 4.638465 46 H 6.367090 7.341743 7.213446 6.059506 4.839792 47 H 6.751952 7.895623 8.041597 7.077775 5.777322 48 H 7.782852 8.869998 8.853428 7.735786 6.466158 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377098 1.387892 0.000000 31 C 1.389850 2.373253 2.711334 2.385617 1.380278 32 H 5.156845 5.156665 5.741443 6.295161 6.289705 33 H 3.372191 4.275074 4.701568 4.417266 3.537070 34 H 3.182257 3.590988 4.972769 5.854648 5.615363 35 H 2.707920 3.937360 4.875455 4.947002 4.035571 36 H 7.235237 8.259380 9.530765 9.937015 9.109777 37 H 8.321563 9.153202 10.512226 11.130733 10.464740 38 H 10.034565 10.649960 12.032437 12.830735 12.332780 39 H 8.115908 8.191250 9.489100 10.602092 10.550854 40 H 5.859759 6.114902 7.462958 8.459436 8.282695 41 H 2.141287 1.078114 2.142030 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862814 3.371520 2.159355 1.079861 44 H 2.894400 4.192063 5.170401 5.230878 4.258358 45 H 3.444214 4.433404 5.669407 6.125090 5.452343 46 H 3.359913 3.613782 4.719057 5.486407 5.324579 47 H 3.996870 4.613470 5.525061 5.914067 5.448596 48 H 2.664277 3.040383 3.797227 4.216026 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744108 0.000000 33 H 2.917119 4.151684 0.000000 34 H 4.416983 5.363589 5.229085 0.000000 35 H 2.800940 7.010841 4.403123 3.497063 0.000000 36 H 7.760235 9.330608 8.029715 5.263607 5.198594 37 H 9.090276 9.370336 9.046116 5.701028 6.825398 38 H 10.981004 10.308157 10.831924 7.062016 8.935436 39 H 9.390403 8.351395 9.764825 4.975058 8.040530 40 H 7.078856 7.175675 7.736514 2.709645 5.586503 41 H 3.358034 5.072393 4.972038 3.152425 4.414308 42 H 3.376654 6.981726 5.190707 6.903741 5.944637 43 H 2.129093 6.970790 3.771651 6.532972 4.526657 44 H 2.967609 5.151717 2.549483 3.531439 2.453362 45 H 4.131515 4.674181 3.711519 2.388703 3.253970 46 H 4.352682 7.436741 6.379507 2.562880 3.053879 47 H 4.501122 8.583166 6.690112 3.850261 2.510663 48 H 3.199862 7.605595 5.764115 3.660776 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.269019 0.000000 38 H 4.689137 2.450798 0.000000 39 H 6.300703 4.942762 4.289723 0.000000 40 H 4.764341 4.284693 4.941952 2.467357 0.000000 41 H 8.181144 8.846411 10.143878 7.368276 5.441912 42 H 10.992164 12.208887 13.901620 11.584571 9.480992 43 H 9.604305 11.088631 13.058019 11.499148 9.193458 44 H 5.524544 6.708768 8.680321 7.995793 5.790221 45 H 4.823602 5.486725 7.197612 6.331258 4.286038 46 H 5.803031 6.808358 8.363383 6.283072 3.964224 47 H 5.430664 6.943116 8.821889 7.489669 5.120718 48 H 6.718782 8.075273 9.859782 7.988882 5.621903 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651221 6.240352 4.710692 0.000000 45 H 4.476700 7.181986 6.118773 1.767818 0.000000 46 H 3.375703 6.438426 6.187959 4.650315 4.327088 47 H 4.724577 6.817899 6.074934 4.769782 4.903836 48 H 3.318899 5.105520 4.706290 4.427597 4.774524 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703796 0.0657027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458118672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059713031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000010 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000209 0.000003629 0.000001131 2 9 0.000001926 0.000003044 0.000001484 3 9 -0.000001429 -0.000000704 -0.000000280 4 8 -0.000000354 -0.000000799 -0.000000257 5 7 0.000002941 -0.000001089 0.000001144 6 7 0.000003091 -0.000002282 -0.000000423 7 7 0.000004836 -0.000001703 0.000000697 8 7 -0.000000980 0.000000633 -0.000000085 9 7 -0.000003045 -0.000005474 -0.000002409 10 6 0.000003761 -0.000002891 0.000000285 11 6 0.000004215 -0.000000685 0.000000108 12 6 0.000002080 0.000000654 0.000000638 13 6 0.000000161 0.000000501 0.000000612 14 6 -0.000000435 0.000002253 0.000000407 15 6 -0.000002431 0.000002299 0.000000137 16 6 -0.000000619 0.000001708 0.000000830 17 6 -0.000000530 0.000002214 0.000000565 18 6 -0.000000853 0.000000954 -0.000000360 19 6 -0.000002551 -0.000004467 -0.000001753 20 6 -0.000001424 -0.000000556 -0.000000455 21 6 -0.000001061 -0.000000554 -0.000000210 22 6 -0.000001636 -0.000001741 -0.000000857 23 6 -0.000002048 -0.000003196 -0.000001419 24 6 -0.000002700 -0.000003012 -0.000001743 25 6 -0.000001855 -0.000001998 -0.000001143 26 6 0.000000740 0.000000593 0.000000426 27 6 -0.000000224 -0.000000231 -0.000000265 28 6 -0.000000135 0.000000080 -0.000000338 29 6 0.000000730 0.000001163 0.000000552 30 6 0.000001297 0.000002416 0.000000796 31 6 0.000000902 0.000002314 0.000000767 32 1 0.000004206 -0.000004171 -0.000000243 33 1 0.000004378 0.000000953 0.000001206 34 1 -0.000000878 -0.000000654 -0.000000542 35 1 -0.000000025 0.000003177 0.000000879 36 1 -0.000000312 0.000002536 0.000000751 37 1 -0.000000360 0.000000373 0.000000010 38 1 -0.000001170 -0.000001875 -0.000000748 39 1 -0.000003126 -0.000004089 -0.000001937 40 1 -0.000002443 -0.000001812 -0.000001017 41 1 -0.000001207 -0.000000953 -0.000000503 42 1 0.000000567 0.000001456 0.000000562 43 1 0.000001979 0.000003255 0.000001444 44 1 0.000002506 0.000001522 0.000001056 45 1 0.000001878 -0.000000128 0.000000347 46 1 -0.000002955 0.000001345 -0.000000289 47 1 -0.000002903 0.000003465 0.000000341 48 1 -0.000002294 0.000002531 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000106 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.14D-11 DEPred=-2.79D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.70883780D-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: 0.32972 0.67028 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 3.27311 0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 -0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53783 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 -0.00000 0.00000 0.00000 0.00000 2.54825 R8 2.53858 0.00000 0.00000 -0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 0.00000 -0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 -0.00000 0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 0.00000 -0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 -0.00000 0.00000 2.94907 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 -0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 -0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 0.00000 -0.00000 0.00000 -0.00000 2.64298 R34 2.64181 0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 -0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 0.00000 0.00000 -0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 -0.00000 0.00000 2.64042 R40 2.61237 -0.00000 -0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 -0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 -0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 -0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 -0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 A1 1.56177 -0.00000 -0.00000 -0.00000 -0.00000 1.56176 A2 1.85707 -0.00000 0.00000 -0.00000 0.00000 1.85707 A3 1.91579 -0.00000 -0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 0.00000 0.00000 0.00000 0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 -0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 -0.00000 -0.00000 2.01242 A10 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14983 A12 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A13 2.13845 0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 -0.00000 -0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 -0.00000 -0.00000 -0.00000 -0.00000 1.97230 A16 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 -0.00000 -0.00000 -0.00000 1.86630 A24 1.90114 -0.00000 -0.00000 0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 -0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 -0.00000 0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 -0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 -0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 -0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 -0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A37 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89457 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A41 2.14848 -0.00000 -0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 -0.00000 -0.00000 0.00000 -0.00000 1.92933 A43 2.10637 0.00000 0.00000 -0.00000 0.00000 2.10637 A44 2.24734 -0.00000 -0.00000 0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 -0.00000 0.00000 1.98944 A46 2.08534 -0.00000 -0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 0.00000 0.00000 2.20837 A48 2.11592 0.00000 0.00000 -0.00000 0.00000 2.11592 A49 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 -0.00000 0.00000 2.07550 A51 2.10840 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09803 0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07666 0.00000 0.00000 -0.00000 0.00000 2.07666 A54 2.09036 -0.00000 -0.00000 0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 -0.00000 0.00000 2.10064 A56 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 0.00000 0.00000 -0.00000 0.00000 2.09360 A60 2.09051 0.00000 -0.00000 0.00000 -0.00000 2.09051 A61 2.09227 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A62 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A63 2.10798 -0.00000 -0.00000 -0.00000 -0.00000 2.10798 A64 2.08149 0.00000 -0.00000 0.00000 -0.00000 2.08149 A65 2.09370 0.00000 0.00000 -0.00000 0.00000 2.09370 A66 2.10288 0.00000 -0.00000 0.00000 -0.00000 2.10288 A67 2.13522 -0.00000 0.00000 -0.00000 0.00000 2.13522 A68 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 0.00000 2.08950 A70 2.08990 -0.00000 -0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 -0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 -0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A78 2.07762 -0.00000 -0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 -0.00000 0.00000 -0.00000 2.08330 A81 2.07442 0.00000 -0.00000 -0.00000 -0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 -0.00000 0.00000 -0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D2 3.13357 0.00000 0.00001 -0.00000 0.00001 3.13358 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11886 0.00000 0.00001 0.00000 0.00001 -3.11885 D5 1.22529 -0.00000 0.00001 0.00000 0.00001 1.22531 D6 -0.87095 0.00000 0.00001 0.00000 0.00001 -0.87094 D7 -2.95285 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D115 0.00470 -0.00000 -0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 -0.00000 0.00000 -0.00000 3.12171 D122 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 -0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.082411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901366 8.099825 6.702082 2 9 0 -1.709362 11.024754 3.033190 3 9 0 2.316033 9.186770 -0.080010 4 8 0 1.179732 8.318062 4.482413 5 7 0 1.080733 11.283608 4.984204 6 7 0 2.361069 11.070218 5.349716 7 7 0 2.169873 13.016203 4.216800 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571158 4.011340 12.033620 10 6 0 2.970091 12.136220 4.868176 11 6 0 0.988202 12.440464 4.307642 12 6 0 0.046278 10.312480 5.238151 13 6 0 0.063993 9.133620 4.235430 14 6 0 -1.255443 8.315260 4.392888 15 6 0 -1.255338 7.085049 3.484847 16 6 0 -1.424482 7.891937 5.821393 17 6 0 -2.169798 7.374132 8.069781 18 6 0 -0.875852 7.028292 7.794871 19 6 0 2.817531 4.523257 11.316927 20 6 0 0.070059 6.386976 8.713327 21 6 0 -0.203000 6.285331 10.081247 22 6 0 0.691505 5.673556 10.937462 23 6 0 1.888502 5.153244 10.435206 24 6 0 2.174775 5.253251 9.071256 25 6 0 1.270565 5.864732 8.223002 26 6 0 0.188451 9.632094 2.808212 27 6 0 1.219078 9.180636 1.990394 28 6 0 1.312073 9.638366 0.689187 29 6 0 0.412574 10.539327 0.150878 30 6 0 -0.617435 11.000304 0.958854 31 6 0 -0.707420 10.540684 2.257244 32 1 0 4.028826 12.286886 4.998380 33 1 0 0.053866 12.812396 3.921346 34 1 0 1.008404 7.866704 5.325717 35 1 0 -2.084545 8.968646 4.122046 36 1 0 -2.727072 7.230011 8.978971 37 1 0 -1.115780 6.699106 10.485750 38 1 0 0.474510 5.601335 11.993163 39 1 0 3.099695 4.850745 8.684576 40 1 0 1.485494 5.937198 7.167398 41 1 0 1.940650 8.479198 2.377237 42 1 0 0.521418 10.872244 -0.870346 43 1 0 -1.345849 11.710582 0.596888 44 1 0 -0.908377 10.830183 5.203853 45 1 0 0.195551 9.918129 6.240521 46 1 0 -0.401536 6.452382 3.719462 47 1 0 -2.168107 6.509002 3.625462 48 1 0 -1.191327 7.382898 2.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841163 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650798 4.215838 4.781374 0.000000 5 N 5.380028 3.414395 5.618626 3.009329 0.000000 6 N 6.192362 4.683670 5.747289 3.118034 1.348478 7 N 7.487648 4.518325 5.757473 4.808686 2.185639 8 N 2.551289 5.224847 7.397068 2.801742 4.519859 9 N 9.329232 12.572971 13.232552 9.015957 10.429878 10 C 7.357290 5.147796 5.797550 4.234682 2.076074 11 C 6.301050 3.302319 5.621490 4.130548 1.343359 12 C 3.965796 2.907139 5.890828 2.415277 1.441415 13 C 3.993303 2.857718 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823411 15 C 3.753636 3.991417 5.466271 2.906032 5.033210 16 C 1.732055 4.203543 7.105956 2.959118 4.298887 17 C 1.712432 6.237491 9.477734 4.997956 5.947331 18 C 2.538716 6.272164 8.767035 4.106252 5.462214 19 C 8.172784 11.462221 12.324366 7.987083 9.424552 20 C 3.975968 7.545812 9.497685 4.781328 6.237373 21 C 4.689597 8.625912 10.863472 6.114809 7.253316 22 C 6.060854 9.842611 11.677605 6.992813 8.189351 23 C 6.749918 10.109851 11.270398 6.778950 8.243014 24 C 6.283564 9.211678 9.961837 5.607197 7.366555 25 C 4.971302 7.901894 9.003829 4.474268 6.315857 26 C 5.201638 2.364701 3.614795 2.347822 2.873780 27 C 6.351867 3.614409 2.343058 2.637374 3.661219 28 C 7.501672 4.067615 1.342959 4.018617 4.605162 29 C 7.736385 3.611921 2.346460 4.927956 4.935731 30 C 6.827430 2.344306 3.601858 4.779091 4.378069 31 C 5.525195 1.356578 4.054270 3.667801 3.344509 32 H 8.274156 6.195300 6.191480 4.912751 3.114164 33 H 6.218860 2.663354 5.854350 4.667056 2.126339 34 H 4.151509 4.755545 5.716148 0.971719 3.434690 35 H 2.842294 2.356682 6.088509 3.347929 4.015141 36 H 2.443599 7.126578 10.551159 6.055246 6.847568 37 H 4.412083 8.637374 11.384248 6.628005 7.490617 38 H 6.755333 10.698779 12.728238 8.018061 9.043297 39 H 7.106303 9.653164 9.809853 5.776393 7.690949 40 H 4.913046 7.292600 7.985890 3.601548 5.789151 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895575 43 H 7.261583 2.556965 4.498578 5.743262 5.031814 44 H 3.697506 2.321898 6.404439 3.345359 2.051926 45 H 3.620797 3.891051 6.706746 2.572892 2.055824 46 H 4.226019 4.804993 5.412767 2.561887 5.209361 47 H 3.540336 4.577472 6.403786 3.900652 5.932791 48 H 4.648115 3.726064 4.680293 3.266279 5.181855 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682906 0.000000 9 N 9.796256 12.006408 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849817 0.000000 11 C 2.201876 1.317602 5.759327 11.722309 2.081982 12 C 2.438211 3.586494 3.289151 9.915015 3.465775 13 C 3.204466 4.416959 2.956867 9.967433 4.226272 14 C 4.645909 5.819164 2.464152 10.010024 5.716710 15 C 5.695411 6.888136 3.133934 10.287092 6.729203 16 C 4.965315 6.461596 1.301107 8.866071 6.183433 17 C 6.448919 8.093897 2.300771 7.744608 7.703650 18 C 5.726570 7.611446 1.376270 6.844333 7.031909 19 C 8.870098 11.088796 6.465764 1.159165 9.978319 20 C 6.204463 8.280980 2.455568 5.378261 7.499945 21 C 7.201179 9.237256 3.728509 4.819446 8.454438 22 C 7.945710 10.063168 4.866931 3.500989 9.153918 23 C 7.816400 10.028653 5.071024 2.586543 8.995755 24 C 6.908087 9.155828 4.228953 3.502546 8.103929 25 C 6.045002 8.246329 2.849687 4.821681 7.312646 26 C 3.639741 4.166816 4.413382 11.320059 4.272192 27 C 4.019914 4.535688 5.173060 11.537776 4.481422 28 C 4.987096 4.958796 6.515458 12.863244 5.143175 29 C 5.577311 5.074913 7.181752 13.920877 5.598559 30 C 5.306227 4.737842 6.659900 13.749196 5.426182 31 C 4.388555 4.271635 5.337404 12.510639 4.784013 32 H 2.094071 2.144407 6.871432 10.871464 1.077299 33 H 3.224688 2.146233 6.090819 12.475533 3.139757 34 H 3.477467 5.394075 1.976847 8.150307 4.720840 35 H 5.068261 5.872969 3.315120 10.915808 6.011621 36 H 7.335384 8.952003 3.340207 7.704442 8.568967 37 H 7.587749 9.486884 4.073725 5.620265 8.821207 38 H 8.809266 10.877791 5.824969 3.481228 9.984892 39 H 7.095682 9.354160 4.862768 3.484676 8.225561 40 H 5.515296 7.699787 2.492518 5.633740 6.776306 41 H 3.965573 4.901117 4.926610 10.764108 4.542943 42 H 6.489428 5.761338 8.250321 14.929342 6.365867 43 H 6.061409 5.212361 7.413743 14.637422 6.087069 44 H 3.281489 3.902382 3.765414 10.639952 4.106206 45 H 2.609657 4.194217 2.692450 8.935596 3.808061 46 H 5.622644 7.067053 2.926152 9.532377 6.707714 47 H 6.655161 7.842921 3.442554 10.482108 7.720816 48 H 5.889250 6.796279 4.133896 11.228953 6.768184 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434325 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864378 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477726 17 C 7.056513 4.643598 4.773665 3.904012 4.684168 18 C 6.702765 4.262983 4.240912 3.657029 4.327071 19 C 10.731201 8.840048 8.887351 8.883170 9.191981 20 C 7.543061 5.242804 5.253157 4.913393 5.438841 21 C 8.522860 6.303621 6.508273 6.130716 6.727516 22 C 9.478058 7.376861 7.568557 7.321247 7.830963 23 C 9.563533 7.551217 7.590089 7.509483 7.869123 24 C 8.703793 6.694698 6.549648 6.559682 6.806551 25 C 7.658330 5.494603 5.295486 5.201497 5.506312 26 C 3.282505 2.527399 1.516877 2.515965 3.004962 27 C 4.006172 3.633794 2.525196 3.555855 3.570379 28 C 4.588013 4.769669 3.793192 4.696823 4.574575 29 C 4.606991 5.105486 4.333715 5.071825 5.082255 30 C 3.983279 4.384747 3.832076 4.405577 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122995 6.638067 7.567845 33 H 1.077284 2.825530 3.692173 4.707534 5.891269 34 H 4.685741 2.629672 1.919821 2.489252 3.020648 35 H 4.640015 2.755356 2.157844 1.089807 2.154425 36 H 7.922966 5.584515 5.823655 4.937167 5.689676 37 H 8.692465 6.476430 6.810671 6.305112 7.012923 38 H 10.300718 8.246723 8.533932 8.253624 8.808248 39 H 9.012203 7.143651 6.881382 7.027708 7.141122 40 H 7.121655 4.993639 4.564452 4.567912 4.731904 41 H 4.508353 3.890295 2.720843 3.782159 3.658522 42 H 5.430355 6.152466 5.413039 6.115311 6.038825 43 H 4.444121 5.043216 4.676256 5.093722 5.453811 44 H 2.644468 1.086535 2.182126 2.665137 4.135383 45 H 3.275132 1.087446 2.157117 2.843998 4.210127 46 H 6.175310 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815327 4.236118 2.804465 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716447 6.598855 5.685169 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791719 24 C 5.520772 4.937246 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710125 1.397988 26 C 3.835226 6.192240 5.725320 10.266961 6.739079 27 C 4.829670 7.190750 6.535538 10.546584 7.370387 28 C 6.072750 8.468964 7.879736 11.890315 8.746483 29 C 6.522132 8.910451 8.509879 12.909592 9.522336 30 C 5.827312 8.131682 7.910423 12.690185 9.049160 31 C 4.498133 6.778731 6.559769 11.432959 7.716137 32 H 7.052057 8.484786 7.715506 10.082916 8.017581 33 H 5.477830 7.192282 7.023135 11.447370 8.015571 34 H 2.482996 4.227704 3.217153 7.095503 3.813920 35 H 2.117255 4.258446 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598118 2.933464 37 H 4.824352 2.720941 2.721537 4.571226 2.155255 38 H 6.851552 5.052534 4.635228 2.666326 3.396783 39 H 6.157503 5.874778 4.619336 2.667608 3.396988 40 H 3.755090 4.029918 2.675848 4.581717 2.143748 41 H 4.850897 7.107883 6.276030 9.815112 6.929829 42 H 7.579455 9.970221 9.581978 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561364 9.809289 44 H 3.046475 4.663584 4.600957 9.540931 5.745941 45 H 2.627857 3.925938 3.451821 7.858073 4.312721 46 H 2.745333 4.785567 4.143140 8.473806 5.016510 47 H 2.699555 4.527740 4.395856 9.378613 5.559734 48 H 3.427597 5.714349 5.376029 10.151416 6.476084 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015678 9.055816 9.006737 7.895915 6.684604 27 C 8.710166 9.624342 9.379918 8.153301 7.059976 28 C 10.087075 11.005997 10.743998 9.499083 8.426174 29 C 10.820705 11.836551 11.702806 10.517657 9.367346 30 C 10.277198 11.386843 11.413549 10.326477 9.094311 31 C 8.920622 10.049483 10.131257 9.093665 7.833722 32 H 8.930989 9.494554 9.221113 8.336537 7.697418 33 H 8.978471 10.029732 10.220513 9.389383 8.261636 34 H 5.155900 6.033408 5.851864 4.713769 3.531413 35 H 6.800917 8.063124 8.378448 7.512700 6.140756 36 H 2.911764 4.236143 5.266602 5.286227 4.291453 37 H 1.080740 2.126517 3.379046 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150162 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292168 9.094473 8.717542 7.434476 6.438742 42 H 11.895459 12.902698 12.743288 11.538723 10.407947 43 H 10.986015 12.145944 12.257741 11.220821 9.958774 44 H 6.703895 7.875576 8.210799 7.454180 6.206347 45 H 5.301627 6.350089 6.570053 5.804436 4.638524 46 H 6.367074 7.341719 7.213408 6.059456 4.839744 47 H 6.751950 7.895612 8.041565 7.077726 5.777276 48 H 7.782842 8.869982 8.853399 7.735748 6.466124 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156864 5.156690 5.741477 6.295198 6.289738 33 H 3.372166 4.275040 4.701532 4.417233 3.537044 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035571 36 H 7.235229 8.259373 9.530760 9.937011 9.109773 37 H 8.321540 9.153176 10.512201 11.130712 10.464722 38 H 10.034549 10.649937 12.032415 12.830718 12.332769 39 H 8.115929 8.191261 9.489108 10.602104 10.550874 40 H 5.859785 6.114919 7.462972 8.459451 8.282716 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192062 5.170400 5.230876 4.258357 45 H 3.444215 4.433405 5.669409 6.125091 5.452344 46 H 3.359914 3.613784 4.719059 5.486409 5.324581 47 H 3.996869 4.613469 5.525059 5.914065 5.448594 48 H 2.664277 3.040381 3.797224 4.216025 3.950733 31 32 33 34 35 31 C 0.000000 32 H 5.744133 0.000000 33 H 2.917098 4.151683 0.000000 34 H 4.416984 5.363591 5.229079 0.000000 35 H 2.800940 7.010848 4.403123 3.497061 0.000000 36 H 7.760230 9.330555 8.029708 5.263594 5.198597 37 H 9.090258 9.370245 9.046093 5.700999 6.825398 38 H 10.980994 10.308091 10.831924 7.061995 8.935437 39 H 9.390428 8.351498 9.764903 4.975083 8.040532 40 H 7.078882 7.175773 7.736586 2.709686 5.586505 41 H 3.358034 5.072411 4.972005 3.152421 4.414308 42 H 3.376654 6.981766 5.190674 6.903739 5.944637 43 H 2.129093 6.970824 3.771633 6.532972 4.526657 44 H 2.967608 5.151717 2.549491 3.531446 2.453364 45 H 4.131516 4.674176 3.711526 2.388712 3.253966 46 H 4.352684 7.436745 6.379492 2.562868 3.053879 47 H 4.501121 8.583171 6.690103 3.850252 2.510663 48 H 3.199863 7.605607 5.764099 3.660765 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269032 0.000000 38 H 4.689143 2.450799 0.000000 39 H 6.300698 4.942762 4.289723 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181135 8.846382 10.143849 7.368282 5.441927 42 H 10.992160 12.208866 13.901602 11.584580 9.481005 43 H 9.604301 11.088616 13.058012 11.499171 9.193480 44 H 5.524528 6.708744 8.680320 7.995859 5.790288 45 H 4.823569 5.486681 7.197598 6.331338 4.286125 46 H 5.803039 6.808354 8.363365 6.283011 3.964160 47 H 5.430686 6.943132 8.821888 7.489606 5.120652 48 H 6.718794 8.075274 9.859770 7.988835 5.621858 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651219 6.240350 4.710691 0.000000 45 H 4.476701 7.181988 6.118774 1.767818 0.000000 46 H 3.375705 6.438428 6.187960 4.650316 4.327084 47 H 4.724576 6.817897 6.074932 4.769784 4.903831 48 H 3.318896 5.105519 4.706291 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458433201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060027507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2401 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3016 1523. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000104 0.000003447 0.000001012 2 9 0.000002072 0.000003004 0.000001363 3 9 -0.000001135 -0.000000825 -0.000000495 4 8 -0.000000530 -0.000000717 -0.000000336 5 7 0.000003062 -0.000000731 0.000000547 6 7 0.000002911 -0.000002352 -0.000000094 7 7 0.000004766 -0.000001801 0.000000609 8 7 -0.000001003 0.000000661 0.000000006 9 7 -0.000003001 -0.000005469 -0.000002321 10 6 0.000003946 -0.000002869 0.000000064 11 6 0.000004184 -0.000000485 0.000000750 12 6 0.000002064 0.000000440 0.000000579 13 6 0.000000253 0.000000550 0.000000256 14 6 -0.000000602 0.000002161 0.000000469 15 6 -0.000002369 0.000002378 0.000000171 16 6 -0.000000606 0.000001899 0.000000474 17 6 -0.000000457 0.000002199 0.000000554 18 6 -0.000000874 0.000000789 -0.000000043 19 6 -0.000002528 -0.000004507 -0.000001804 20 6 -0.000001387 -0.000000559 -0.000000435 21 6 -0.000001054 -0.000000565 -0.000000489 22 6 -0.000001542 -0.000001818 -0.000000856 23 6 -0.000002170 -0.000003134 -0.000001441 24 6 -0.000002545 -0.000003071 -0.000001590 25 6 -0.000002183 -0.000001788 -0.000001053 26 6 0.000000403 0.000000867 0.000000336 27 6 -0.000000398 -0.000000134 -0.000000128 28 6 -0.000000307 0.000000110 -0.000000051 29 6 0.000000501 0.000001334 0.000000515 30 6 0.000001318 0.000002304 0.000000995 31 6 0.000001178 0.000002116 0.000000852 32 1 0.000004204 -0.000004163 -0.000000264 33 1 0.000004427 0.000000763 0.000001234 34 1 -0.000000828 -0.000000743 -0.000000406 35 1 0.000000055 0.000003160 0.000000933 36 1 -0.000000292 0.000002605 0.000000701 37 1 -0.000000375 0.000000333 0.000000012 38 1 -0.000001157 -0.000001907 -0.000000772 39 1 -0.000003122 -0.000004063 -0.000001918 40 1 -0.000002408 -0.000001785 -0.000001060 41 1 -0.000001113 -0.000001041 -0.000000556 42 1 0.000000566 0.000001461 0.000000547 43 1 0.000002043 0.000003227 0.000001426 44 1 0.000002528 0.000001521 0.000001033 45 1 0.000001878 -0.000000072 0.000000440 46 1 -0.000002974 0.000001304 -0.000000292 47 1 -0.000002951 0.000003398 0.000000323 48 1 -0.000002344 0.000002567 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000023 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= 4.09D-12 DEPred=-6.08D-11 R=-6.73D-02 Trust test=-6.73D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.68407264D-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: 0.87369 0.12631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 -0.00000 0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 -0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 -0.00000 -0.00000 -0.00000 2.94907 R22 2.86648 0.00000 -0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 0.00000 0.00000 2.88946 R24 2.83358 0.00000 -0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 -0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58380 0.00000 0.00000 0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 -0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 -0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04033 R43 2.62858 0.00000 -0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 0.00000 -0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60835 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.307408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901368 8.099820 6.702080 2 9 0 -1.709359 11.024756 3.033193 3 9 0 2.316031 9.186770 -0.080012 4 8 0 1.179731 8.318057 4.482411 5 7 0 1.080736 11.283605 4.984204 6 7 0 2.361073 11.070212 5.349709 7 7 0 2.169874 13.016202 4.216802 8 7 0 -0.477957 7.325380 6.511307 9 7 0 3.571160 4.011349 12.033623 10 6 0 2.970094 12.136215 4.868171 11 6 0 0.988202 12.440463 4.307646 12 6 0 0.046280 10.312477 5.238152 13 6 0 0.063994 9.133618 4.235429 14 6 0 -1.255444 8.315259 4.392887 15 6 0 -1.255341 7.085050 3.484845 16 6 0 -1.424483 7.891935 5.821393 17 6 0 -2.169800 7.374127 8.069780 18 6 0 -0.875853 7.028290 7.794870 19 6 0 2.817532 4.523264 11.316930 20 6 0 0.070058 6.386976 8.713327 21 6 0 -0.203003 6.285327 10.081246 22 6 0 0.691502 5.673554 10.937462 23 6 0 1.888502 5.153248 10.435208 24 6 0 2.174778 5.253259 9.071259 25 6 0 1.270567 5.864738 8.223003 26 6 0 0.188451 9.632093 2.808212 27 6 0 1.219077 9.180635 1.990393 28 6 0 1.312071 9.638367 0.689186 29 6 0 0.412574 10.539330 0.150879 30 6 0 -0.617434 11.000308 0.958856 31 6 0 -0.707418 10.540686 2.257246 32 1 0 4.028830 12.286880 4.998370 33 1 0 0.053865 12.812398 3.921355 34 1 0 1.008403 7.866700 5.325715 35 1 0 -2.084545 8.968648 4.122047 36 1 0 -2.727074 7.230005 8.978969 37 1 0 -1.115786 6.699098 10.485748 38 1 0 0.474506 5.601331 11.993163 39 1 0 3.099701 4.850757 8.684580 40 1 0 1.485499 5.937206 7.167401 41 1 0 1.940648 8.479195 2.377235 42 1 0 0.521418 10.872249 -0.870344 43 1 0 -1.345847 11.710587 0.596892 44 1 0 -0.908374 10.830180 5.203856 45 1 0 0.195556 9.918125 6.240521 46 1 0 -0.401541 6.452382 3.719459 47 1 0 -2.168111 6.509004 3.625461 48 1 0 -1.191330 7.382899 2.439833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841164 0.000000 3 F 8.625514 5.410546 0.000000 4 O 4.650799 4.215838 4.781374 0.000000 5 N 5.380032 3.414393 5.618625 3.009330 0.000000 6 N 6.192368 4.683667 5.747282 3.118033 1.348478 7 N 7.487651 4.518322 5.757475 4.808689 2.185639 8 N 2.551289 5.224846 7.397068 2.801742 4.519858 9 N 9.329232 12.572968 13.232554 9.015957 10.429873 10 C 7.357295 5.147793 5.797545 4.234683 2.076074 11 C 6.301052 3.302317 5.621494 4.130552 1.343359 12 C 3.965800 2.907139 5.890827 2.415277 1.441415 13 C 3.993304 2.857719 4.868010 1.403926 2.493366 14 C 2.843915 3.065319 5.789800 2.436821 3.823410 15 C 3.753634 3.991417 5.466272 2.906032 5.033210 16 C 1.732056 4.203543 7.105957 2.959119 4.298887 17 C 1.712432 6.237491 9.477734 4.997957 5.947333 18 C 2.538716 6.272164 8.767036 4.106252 5.462215 19 C 8.172785 11.462218 12.324369 7.987083 9.424547 20 C 3.975968 7.545810 9.497686 4.781328 6.237372 21 C 4.689597 8.625911 10.863474 6.114810 7.253317 22 C 6.060853 9.842610 11.677607 6.992814 8.189350 23 C 6.749918 10.109849 11.270400 6.778950 8.243010 24 C 6.283564 9.211674 9.961838 5.607195 7.366547 25 C 4.971302 7.901891 9.003830 4.474266 6.315851 26 C 5.201640 2.364701 3.614795 2.347822 2.873779 27 C 6.351868 3.614409 2.343058 2.637374 3.661219 28 C 7.501673 4.067615 1.342959 4.018617 4.605160 29 C 7.736386 3.611922 2.346460 4.927956 4.935729 30 C 6.827431 2.344307 3.601858 4.779091 4.378066 31 C 5.525196 1.356578 4.054270 3.667802 3.344507 32 H 8.274161 6.195296 6.191472 4.912752 3.114164 33 H 6.218861 2.663354 5.854358 4.667060 2.126339 34 H 4.151510 4.755545 5.716149 0.971719 3.434691 35 H 2.842294 2.356682 6.088509 3.347929 4.015140 36 H 2.443599 7.126579 10.551159 6.055247 6.847572 37 H 4.412082 8.637374 11.384251 6.628008 7.490621 38 H 6.755333 10.698778 12.728241 8.018063 9.043299 39 H 7.106304 9.653160 9.809853 5.776390 7.690939 40 H 4.913047 7.292596 7.985890 3.601544 5.789142 41 H 6.503332 4.498079 2.584499 2.244265 3.924341 42 H 8.760333 4.498581 2.585749 5.967349 5.895573 43 H 7.261584 2.556965 4.498578 5.743262 5.031811 44 H 3.697508 2.321898 6.404439 3.345359 2.051926 45 H 3.620802 3.891052 6.706745 2.572891 2.055824 46 H 4.226017 4.804993 5.412768 2.561886 5.209361 47 H 3.540332 4.577472 6.403787 3.900652 5.932791 48 H 4.648113 3.726064 4.680294 3.266279 5.181854 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840782 6.682905 0.000000 9 N 9.796253 12.006402 7.607505 0.000000 10 C 1.318768 1.356101 6.142727 10.849814 0.000000 11 C 2.201876 1.317602 5.759325 11.722302 2.081982 12 C 2.438211 3.586494 3.289148 9.915010 3.465775 13 C 3.204464 4.416960 2.956866 9.967432 4.226272 14 C 4.645909 5.819164 2.464153 10.010025 5.716710 15 C 5.695409 6.888137 3.133936 10.287097 6.729203 16 C 4.965316 6.461596 1.301107 8.866071 6.183434 17 C 6.448925 8.093900 2.300771 7.744609 7.703654 18 C 5.726572 7.611446 1.376269 6.844333 7.031911 19 C 8.870096 11.088791 6.465765 1.159165 9.978316 20 C 6.204464 8.280979 2.455568 5.378261 7.499946 21 C 7.201184 9.237258 3.728509 4.819447 8.454443 22 C 7.945714 10.063167 4.866931 3.500989 9.153921 23 C 7.816398 10.028649 5.071024 2.586543 8.995753 24 C 6.908081 9.155822 4.228953 3.502546 8.103923 25 C 6.044996 8.246323 2.849687 4.821681 7.312641 26 C 3.639737 4.166816 4.413382 11.320058 4.272189 27 C 4.019908 4.535690 5.173061 11.537777 4.481419 28 C 4.987090 4.958797 6.515458 12.863245 5.143170 29 C 5.577304 5.074912 7.181752 13.920877 5.598553 30 C 5.306221 4.737839 6.659899 13.749194 5.426176 31 C 4.388550 4.271633 5.337404 12.510637 4.784009 32 H 2.094071 2.144406 6.871433 10.871461 1.077299 33 H 3.224688 2.146233 6.090817 12.475525 3.139757 34 H 3.477467 5.394078 1.976846 8.150307 4.720841 35 H 5.068259 5.872968 3.315120 10.915808 6.011620 36 H 7.335391 8.952006 3.340207 7.704442 8.568973 37 H 7.587759 9.486889 4.073726 5.620265 8.821215 38 H 8.809271 10.877793 5.824970 3.481228 9.984898 39 H 7.095672 9.354150 4.862768 3.484676 8.225551 40 H 5.515286 7.699778 2.492518 5.633741 6.776297 41 H 3.965568 4.901121 4.926610 10.764110 4.542942 42 H 6.489421 5.761336 8.250321 14.929342 6.365860 43 H 6.061403 5.212357 7.413742 14.637420 6.087062 44 H 3.281490 3.902381 3.765410 10.639945 4.106206 45 H 2.609658 4.194217 2.692448 8.935589 3.808062 46 H 5.622642 7.067054 2.926154 9.532383 6.707714 47 H 6.655160 7.842922 3.442557 10.482114 7.720815 48 H 5.889247 6.796279 4.133898 11.228957 6.768182 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434327 1.547732 0.000000 14 C 4.696650 2.529394 1.560583 0.000000 15 C 5.864379 3.896741 2.549638 1.529038 0.000000 16 C 5.366711 2.891770 2.504520 1.499468 2.477727 17 C 7.056514 4.643600 4.773666 3.904012 4.684168 18 C 6.702764 4.262982 4.240912 3.657029 4.327071 19 C 10.731195 8.840043 8.887350 8.883171 9.191985 20 C 7.543058 5.242801 5.253156 4.913393 5.438843 21 C 8.522859 6.303621 6.508274 6.130716 6.727517 22 C 9.478056 7.376859 7.568557 7.321247 7.830965 23 C 9.563528 7.551213 7.590088 7.509484 7.869127 24 C 8.703785 6.694692 6.549645 6.559682 6.806555 25 C 7.658323 5.494597 5.295483 5.201497 5.506316 26 C 3.282507 2.527399 1.516877 2.515965 3.004962 27 C 4.006176 3.633794 2.525196 3.555855 3.570380 28 C 4.588016 4.769669 3.793192 4.696823 4.574576 29 C 4.606992 5.105486 4.333715 5.071825 5.082256 30 C 3.983279 4.384747 3.832076 4.405578 4.702849 31 C 3.269316 3.083171 2.547180 3.132701 3.707916 32 H 3.121875 4.451569 5.122994 6.638067 7.567844 33 H 1.077284 2.825530 3.692176 4.707535 5.891272 34 H 4.685742 2.629671 1.919821 2.489252 3.020648 35 H 4.640014 2.755356 2.157844 1.089807 2.154425 36 H 7.922967 5.584518 5.823656 4.937167 5.689675 37 H 8.692467 6.476432 6.810672 6.305112 7.012922 38 H 10.300717 8.246723 8.533932 8.253624 8.808249 39 H 9.012193 7.143642 6.881378 7.027709 7.141128 40 H 7.121647 4.993630 4.564448 4.567913 4.731909 41 H 4.508358 3.890295 2.720843 3.782159 3.658522 42 H 5.430356 6.152465 5.413039 6.115312 6.038826 43 H 4.444120 5.043216 4.676256 5.093722 5.453811 44 H 2.644467 1.086535 2.182126 2.665137 4.135382 45 H 3.275131 1.087446 2.157117 2.843999 4.210127 46 H 6.175312 4.172206 2.769833 2.157074 1.088250 47 H 6.753510 4.687292 3.498993 2.164362 1.088462 48 H 5.815329 4.236118 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716448 6.598855 5.685170 0.000000 20 C 3.586341 2.530926 1.466150 4.219097 0.000000 21 C 4.713762 3.016583 2.496445 3.708829 1.398606 22 C 5.964292 4.393473 3.764014 2.446868 2.417011 23 C 6.305836 5.195900 4.257796 1.427378 2.791720 24 C 5.520772 4.937247 3.753166 2.447256 2.417287 25 C 4.140116 3.760034 2.478764 3.710126 1.397988 26 C 3.835227 6.192241 5.725320 10.266961 6.739079 27 C 4.829670 7.190751 6.535539 10.546585 7.370388 28 C 6.072751 8.468965 7.879737 11.890316 8.746484 29 C 6.522132 8.910452 8.509879 12.909592 9.522336 30 C 5.827313 8.131682 7.910423 12.690184 9.049160 31 C 4.498133 6.778731 6.559769 11.432957 7.716136 32 H 7.052059 8.484793 7.715510 10.082915 8.017584 33 H 5.477829 7.192280 7.023133 11.447363 8.015566 34 H 2.482996 4.227705 3.217154 7.095503 3.813921 35 H 2.117255 4.258445 4.326148 9.775384 5.690975 36 H 3.479250 1.076081 2.206762 6.598119 2.933464 37 H 4.824352 2.720940 2.721537 4.571226 2.155255 38 H 6.851552 5.052533 4.635228 2.666326 3.396783 39 H 6.157504 5.874778 4.619336 2.667608 3.396989 40 H 3.755090 4.029918 2.675848 4.581718 2.143748 41 H 4.850897 7.107884 6.276031 9.815114 6.929830 42 H 7.579455 9.970221 9.581979 13.932386 10.590946 43 H 6.471761 8.679160 8.599749 13.561362 9.809288 44 H 3.046474 4.663584 4.600954 9.540925 5.745936 45 H 2.627859 3.925942 3.451820 7.858067 4.312718 46 H 2.745333 4.785566 4.143141 8.473811 5.016512 47 H 2.699555 4.527738 4.395857 9.378619 5.559737 48 H 3.427598 5.714348 5.376030 10.151420 6.476086 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781921 2.420634 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015679 9.055816 9.006736 7.895913 6.684602 27 C 8.710168 9.624344 9.379919 8.153300 7.059976 28 C 10.087077 11.005999 10.743998 9.499083 8.426173 29 C 10.820706 11.836552 11.702806 10.517656 9.367345 30 C 10.277198 11.386843 11.413548 10.326476 9.094309 31 C 8.920622 10.049483 10.131256 9.093663 7.833720 32 H 8.930995 9.494559 9.221112 8.336531 7.697414 33 H 8.978468 10.029727 10.220506 9.389375 8.261629 34 H 5.155902 6.033409 5.851864 4.713768 3.531411 35 H 6.800917 8.063124 8.378448 7.512699 6.140756 36 H 2.911763 4.236142 5.266602 5.286228 4.291454 37 H 1.080740 2.126517 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398807 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384607 2.137186 1.079696 41 H 8.292170 9.094475 8.717544 7.434476 6.438742 42 H 11.895460 12.902699 12.743288 11.538722 10.407947 43 H 10.986014 12.145944 12.257739 11.220819 9.958772 44 H 6.703893 7.875572 8.210793 7.454173 6.206340 45 H 5.301626 6.350087 6.570047 5.804427 4.638516 46 H 6.367076 7.341722 7.213413 6.059461 4.839750 47 H 6.751952 7.895615 8.041570 7.077733 5.777282 48 H 7.782844 8.869984 8.853402 7.735752 6.466128 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398506 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156860 5.156685 5.741469 6.295190 6.289731 33 H 3.372172 4.275048 4.701540 4.417239 3.537049 34 H 3.182256 3.590986 4.972767 5.854647 5.615363 35 H 2.707920 3.937360 4.875455 4.947001 4.035571 36 H 7.235230 8.259374 9.530761 9.937011 9.109773 37 H 8.321542 9.153178 10.512204 11.130714 10.464723 38 H 10.034550 10.649939 12.032417 12.830719 12.332769 39 H 8.115926 8.191260 9.489107 10.602102 10.550871 40 H 5.859783 6.114918 7.462971 8.459450 8.282714 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140031 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894399 4.192063 5.170401 5.230877 4.258358 45 H 3.444214 4.433405 5.669409 6.125091 5.452344 46 H 3.359915 3.613785 4.719059 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914066 5.448595 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744128 0.000000 33 H 2.917103 4.151683 0.000000 34 H 4.416984 5.363592 5.229082 0.000000 35 H 2.800940 7.010847 4.403123 3.497061 0.000000 36 H 7.760230 9.330562 8.029707 5.263595 5.198597 37 H 9.090259 9.370256 9.046092 5.701002 6.825397 38 H 10.980994 10.308099 10.831920 7.061997 8.935437 39 H 9.390425 8.351488 9.764894 4.975080 8.040532 40 H 7.078879 7.175764 7.736579 2.709682 5.586505 41 H 3.358034 5.072408 4.972012 3.152422 4.414307 42 H 3.376654 6.981757 5.190681 6.903740 5.944637 43 H 2.129093 6.970816 3.771636 6.532972 4.526657 44 H 2.967608 5.151717 2.549490 3.531444 2.453364 45 H 4.131516 4.674177 3.711525 2.388710 3.253967 46 H 4.352684 7.436745 6.379496 2.562868 3.053879 47 H 4.501121 8.583170 6.690105 3.850253 2.510663 48 H 3.199863 7.605604 5.764103 3.660766 2.478361 36 37 38 39 40 36 H 0.000000 37 H 2.269030 0.000000 38 H 4.689142 2.450799 0.000000 39 H 6.300698 4.942762 4.289724 0.000000 40 H 4.764334 4.284693 4.941953 2.467358 0.000000 41 H 8.181136 8.846385 10.143852 7.368282 5.441926 42 H 10.992161 12.208868 13.901603 11.584579 9.481004 43 H 9.604302 11.088617 13.058012 11.499168 9.193478 44 H 5.524528 6.708744 8.680317 7.995850 5.790279 45 H 4.823573 5.486685 7.197597 6.331327 4.286114 46 H 5.803037 6.808354 8.363367 6.283018 3.964167 47 H 5.430684 6.943131 8.821889 7.489614 5.120660 48 H 6.718793 8.075274 9.859772 7.988840 5.621863 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651220 6.240351 4.710691 0.000000 45 H 4.476700 7.181987 6.118774 1.767818 0.000000 46 H 3.375705 6.438429 6.187961 4.650316 4.327084 47 H 4.724576 6.817898 6.074933 4.769783 4.903832 48 H 3.318896 5.105520 4.706293 4.427599 4.774521 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390747 0.0703795 0.0657028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458779458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2060373762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2039 1011. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000013 0.000003416 0.000001008 2 9 0.000002162 0.000002953 0.000001299 3 9 -0.000001047 -0.000000860 -0.000000557 4 8 -0.000000528 -0.000000725 -0.000000346 5 7 0.000002830 -0.000000606 0.000000377 6 7 0.000002903 -0.000002401 0.000000115 7 7 0.000004661 -0.000001948 0.000000583 8 7 -0.000000975 0.000000611 -0.000000052 9 7 -0.000002894 -0.000005574 -0.000002223 10 6 0.000004043 -0.000002670 -0.000000039 11 6 0.000004286 -0.000000505 0.000000806 12 6 0.000002049 0.000000444 0.000000571 13 6 0.000000194 0.000000626 0.000000184 14 6 -0.000000590 0.000002152 0.000000463 15 6 -0.000002355 0.000002374 0.000000165 16 6 -0.000000726 0.000002022 0.000000346 17 6 -0.000000432 0.000002241 0.000000542 18 6 -0.000000939 0.000000747 0.000000143 19 6 -0.000002948 -0.000004200 -0.000002199 20 6 -0.000001380 -0.000000559 -0.000000415 21 6 -0.000000988 -0.000000572 -0.000000468 22 6 -0.000001347 -0.000001885 -0.000000918 23 6 -0.000002059 -0.000003219 -0.000001293 24 6 -0.000002568 -0.000003128 -0.000001376 25 6 -0.000002171 -0.000001824 -0.000001000 26 6 0.000000276 0.000000986 0.000000280 27 6 -0.000000478 -0.000000109 0.000000014 28 6 -0.000000316 0.000000137 -0.000000086 29 6 0.000000398 0.000001395 0.000000523 30 6 0.000001289 0.000002246 0.000001161 31 6 0.000001271 0.000002053 0.000000827 32 1 0.000004200 -0.000004178 -0.000000240 33 1 0.000004523 0.000000702 0.000001253 34 1 -0.000000805 -0.000000772 -0.000000373 35 1 0.000000084 0.000003127 0.000000961 36 1 -0.000000279 0.000002608 0.000000690 37 1 -0.000000368 0.000000357 0.000000016 38 1 -0.000001153 -0.000001876 -0.000000836 39 1 -0.000003177 -0.000004066 -0.000001931 40 1 -0.000002409 -0.000001801 -0.000001102 41 1 -0.000001070 -0.000001064 -0.000000551 42 1 0.000000578 0.000001453 0.000000530 43 1 0.000002061 0.000003204 0.000001412 44 1 0.000002610 0.000001492 0.000001042 45 1 0.000001882 -0.000000061 0.000000447 46 1 -0.000002984 0.000001303 -0.000000299 47 1 -0.000002955 0.000003390 0.000000323 48 1 -0.000002345 0.000002561 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005574 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000055 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.50D-11 DEPred=-1.31D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.56914738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 -0.00000 0.00000 -0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 -0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 0.00000 0.00000 0.00000 0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 -0.00000 0.00000 -0.00000 -0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94907 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 -0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 0.00000 0.00000 2.64182 R35 2.60995 -0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R37 2.64277 -0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 -0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 -0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 -0.00000 0.00000 -0.00000 -0.00000 2.62858 R44 2.62644 -0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 -0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60835 -0.00000 0.00000 -0.00000 -0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 0.00000 0.00000 0.00000 0.00000 1.56176 A2 1.85707 0.00000 0.00000 0.00000 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-0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D107 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00187 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 -0.00000 -0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.207039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901338 8.099894 6.702110 2 9 0 -1.709388 11.024724 3.033153 3 9 0 2.316072 9.186774 -0.079982 4 8 0 1.179743 8.318106 4.482442 5 7 0 1.080693 11.283644 4.984209 6 7 0 2.361017 11.070286 5.349784 7 7 0 2.169840 13.016228 4.216790 8 7 0 -0.477954 7.325373 6.511305 9 7 0 3.571139 4.011236 12.033570 10 6 0 2.970043 12.136281 4.868234 11 6 0 0.988174 12.440473 4.307599 12 6 0 0.046242 10.312509 5.238145 13 6 0 0.063990 9.133639 4.235436 14 6 0 -1.255433 8.315256 4.392890 15 6 0 -1.255294 7.085034 3.484865 16 6 0 -1.424475 7.891949 5.821400 17 6 0 -2.169769 7.374196 8.069807 18 6 0 -0.875839 7.028314 7.794879 19 6 0 2.817516 4.523177 11.316888 20 6 0 0.070066 6.386975 8.713325 21 6 0 -0.202949 6.285397 10.081259 22 6 0 0.691549 5.673596 10.937462 23 6 0 1.888495 5.153191 10.435180 24 6 0 2.174725 5.253133 9.071216 25 6 0 1.270522 5.864640 8.222973 26 6 0 0.188453 9.632097 2.808213 27 6 0 1.219098 9.180648 1.990412 28 6 0 1.312096 9.638362 0.689199 29 6 0 0.412586 10.539298 0.150869 30 6 0 -0.617441 11.000268 0.958828 31 6 0 -0.707429 10.540663 2.257224 32 1 0 4.028770 12.286968 4.998480 33 1 0 0.053850 12.812379 3.921250 34 1 0 1.008407 7.866737 5.325738 35 1 0 -2.084545 8.968624 4.122032 36 1 0 -2.727034 7.230096 8.979006 37 1 0 -1.115687 6.699247 10.485780 38 1 0 0.474589 5.601427 11.993174 39 1 0 3.099607 4.850555 8.684518 40 1 0 1.485416 5.937056 7.167359 41 1 0 1.940678 8.479229 2.377273 42 1 0 0.521434 10.872204 -0.870358 43 1 0 -1.345865 11.710526 0.596846 44 1 0 -0.908418 10.830201 5.203824 45 1 0 0.195502 9.918170 6.240521 46 1 0 -0.401485 6.452385 3.719501 47 1 0 -2.168055 6.508974 3.625476 48 1 0 -1.191273 7.382869 2.439849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841138 0.000000 3 F 8.625511 5.410546 0.000000 4 O 4.650780 4.215839 4.781375 0.000000 5 N 5.379964 3.414412 5.618635 3.009318 0.000000 6 N 6.192284 4.683700 5.747347 3.118041 1.348479 7 N 7.487590 4.518351 5.757461 4.808660 2.185639 8 N 2.551289 5.224861 7.397058 2.801743 4.519880 9 N 9.329231 12.573006 13.232518 9.015955 10.429944 10 C 7.357217 5.147830 5.797595 4.234675 2.076074 11 C 6.301001 3.302333 5.621454 4.130518 1.343359 12 C 3.965739 2.907142 5.890830 2.415275 1.441415 13 C 3.993279 2.857719 4.868011 1.403926 2.493365 14 C 2.843920 3.065318 5.789799 2.436823 3.823411 15 C 3.753674 3.991416 5.466269 2.906034 5.033209 16 C 1.732055 4.203543 7.105953 2.959116 4.298878 17 C 1.712432 6.237482 9.477725 4.997938 5.947285 18 C 2.538715 6.272171 8.767022 4.106241 5.462208 19 C 8.172783 11.462253 12.324335 7.987080 9.424611 20 C 3.975968 7.545828 9.497666 4.781320 6.237391 21 C 4.689600 8.625913 10.863437 6.114776 7.253284 22 C 6.060856 9.842620 11.677567 6.992786 8.189340 23 C 6.749916 10.109880 11.270370 6.778946 8.243063 24 C 6.283560 9.211721 9.961824 5.607219 7.366655 25 C 4.971298 7.901934 9.003822 4.474294 6.315951 26 C 5.201624 2.364701 3.614796 2.347823 2.873788 27 C 6.351859 3.614409 2.343058 2.637374 3.661225 28 C 7.501667 4.067615 1.342959 4.018618 4.605173 29 C 7.736378 3.611921 2.346460 4.927956 4.935747 30 C 6.827418 2.344306 3.601858 4.779091 4.378088 31 C 5.525179 1.356578 4.054270 3.667802 3.344526 32 H 8.274076 6.195339 6.191551 4.912750 3.114165 33 H 6.218829 2.663351 5.854274 4.667018 2.126339 34 H 4.151489 4.755548 5.716144 0.971719 3.434694 35 H 2.842296 2.356681 6.088509 3.347931 4.015146 36 H 2.443601 7.126568 10.551150 6.055225 6.847513 37 H 4.412088 8.637354 11.384203 6.627953 7.490532 38 H 6.755337 10.698779 12.728192 8.018022 9.043259 39 H 7.106298 9.653223 9.809851 5.776437 7.691094 40 H 4.913037 7.292654 7.985901 3.601613 5.789297 41 H 6.503324 4.498078 2.584500 2.244264 3.924339 42 H 8.760327 4.498581 2.585748 5.967349 5.895593 43 H 7.261570 2.556964 4.498578 5.743262 5.031835 44 H 3.697454 2.321896 6.404436 3.345359 2.051927 45 H 3.620719 3.891051 6.706752 2.572892 2.055822 46 H 4.226051 4.804994 5.412769 2.561889 5.209357 47 H 3.540397 4.577469 6.403782 3.900654 5.932790 48 H 4.648152 3.726065 4.680287 3.266278 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840792 6.682922 0.000000 9 N 9.796305 12.006480 7.607501 0.000000 10 C 1.318768 1.356101 6.142737 10.849872 0.000000 11 C 2.201876 1.317601 5.759350 11.722388 2.081982 12 C 2.438211 3.586493 3.289180 9.915077 3.465775 13 C 3.204481 4.416950 2.956876 9.967447 4.226279 14 C 4.645917 5.819162 2.464148 10.010014 5.716715 15 C 5.695424 6.888129 3.133905 10.287033 6.729211 16 C 4.965299 6.461588 1.301107 8.866067 6.183420 17 C 6.448847 8.093854 2.300771 7.744608 7.703584 18 C 5.726540 7.611439 1.376269 6.844331 7.031884 19 C 8.870139 11.088859 6.465760 1.159165 9.978365 20 C 6.204456 8.280995 2.455567 5.378259 7.499941 21 C 7.201107 9.237218 3.728504 4.819447 8.454369 22 C 7.945662 10.063152 4.866926 3.500990 9.153872 23 C 7.816428 10.028703 5.071021 2.586542 8.995787 24 C 6.908186 9.155934 4.228952 3.502544 8.104031 25 C 6.045093 8.246423 2.849687 4.821679 7.312738 26 C 3.639780 4.166812 4.413385 11.320064 4.272220 27 C 4.019961 4.535675 5.173056 11.537762 4.481454 28 C 4.987153 4.958791 6.515453 12.863226 5.143221 29 C 5.577369 5.074923 7.181750 13.920871 5.598614 30 C 5.306279 4.737863 6.659903 13.749206 5.426234 31 C 4.388597 4.271651 5.337411 12.510656 4.784054 32 H 2.094071 2.144407 6.871436 10.871507 1.077299 33 H 3.224688 2.146232 6.090849 12.475623 3.139756 34 H 3.477478 5.394066 1.976845 8.150306 4.720840 35 H 5.068271 5.872978 3.315122 10.915809 6.011633 36 H 7.335296 8.951949 3.340207 7.704440 8.568885 37 H 7.587616 9.486790 4.073719 5.620266 8.821075 38 H 8.809180 10.877743 5.824965 3.481230 9.984808 39 H 7.095845 9.354318 4.862768 3.484674 8.225729 40 H 5.515461 7.699934 2.492520 5.633740 6.776466 41 H 3.965612 4.901092 4.926600 10.764081 4.542962 42 H 6.489489 5.761351 8.250318 14.929331 6.365926 43 H 6.061460 5.212393 7.413748 14.637440 6.087124 44 H 3.281486 3.902387 3.765452 10.640026 4.106207 45 H 2.609644 4.194218 2.692483 8.935671 3.808054 46 H 5.622655 7.067039 2.926112 9.532298 6.707717 47 H 6.655171 7.842917 3.442522 10.482037 7.720822 48 H 5.889272 6.796274 4.133871 11.228889 6.768200 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434308 1.547732 0.000000 14 C 4.696644 2.529394 1.560583 0.000000 15 C 5.864364 3.896740 2.549638 1.529038 0.000000 16 C 5.366707 2.891766 2.504517 1.499468 2.477726 17 C 7.056485 4.643565 4.773649 3.904014 4.684183 18 C 6.702771 4.262987 4.240909 3.657027 4.327058 19 C 10.731272 8.840105 8.887364 8.883160 9.191925 20 C 7.543089 5.242830 5.253160 4.913388 5.438811 21 C 8.522845 6.303608 6.508255 6.130709 6.727501 22 C 9.478064 7.376866 7.568546 7.321239 7.830937 23 C 9.563593 7.551267 7.590100 7.509475 7.869073 24 C 8.703896 6.694787 6.549680 6.559674 6.806484 25 C 7.658424 5.494688 5.295520 5.201491 5.506249 26 C 3.282482 2.527400 1.516877 2.515965 3.004962 27 C 4.006138 3.633795 2.525196 3.555855 3.570378 28 C 4.587982 4.769672 3.793193 4.696823 4.574574 29 C 4.606970 5.105489 4.333715 5.071823 5.082253 30 C 3.983272 4.384750 3.832076 4.405576 4.702847 31 C 3.269311 3.083174 2.547180 3.132700 3.707914 32 H 3.121875 4.451568 5.123007 6.638075 7.567858 33 H 1.077284 2.825530 3.692146 4.707524 5.891245 34 H 4.685731 2.629683 1.919823 2.489246 3.020632 35 H 4.640019 2.755356 2.157845 1.089807 2.154426 36 H 7.922932 5.584476 5.823637 4.937169 5.689696 37 H 8.692401 6.476374 6.810632 6.305103 7.012926 38 H 10.300698 8.246708 8.533910 8.253615 8.808230 39 H 9.012348 7.143771 6.881432 7.027702 7.141040 40 H 7.121792 4.993765 4.564512 4.567907 4.731819 41 H 4.508312 3.890295 2.720842 3.782159 3.658521 42 H 5.430337 6.152469 5.413039 6.115310 6.038823 43 H 4.444126 5.043220 4.676256 5.093720 5.453808 44 H 2.644477 1.086535 2.182126 2.665141 4.135386 45 H 3.275138 1.087446 2.157116 2.843991 4.210120 46 H 6.175290 4.172205 2.769834 2.157074 1.088250 47 H 6.753500 4.687291 3.498992 2.164361 1.088462 48 H 5.815311 4.236118 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716444 6.598854 5.685168 0.000000 20 C 3.586340 2.530926 1.466149 4.219096 0.000000 21 C 4.713760 3.016588 2.496445 3.708829 1.398606 22 C 5.964289 4.393476 3.764013 2.446868 2.417010 23 C 6.305833 5.195899 4.257795 1.427378 2.791718 24 C 5.520770 4.937243 3.753164 2.447255 2.417287 25 C 4.140114 3.760030 2.478763 3.710125 1.397989 26 C 3.835225 6.192229 5.725316 10.266966 6.739079 27 C 4.829668 7.190739 6.535529 10.546570 7.370376 28 C 6.072748 8.468956 7.879727 11.890298 8.746471 29 C 6.522129 8.910444 8.509873 12.909586 9.522330 30 C 5.827311 8.131675 7.910422 12.690194 9.049163 31 C 4.498132 6.778722 6.559770 11.432974 7.716143 32 H 7.052041 8.484708 7.715470 10.082949 8.017564 33 H 5.477833 7.192277 7.023157 11.447453 8.015614 34 H 2.482988 4.227684 3.217140 7.095502 3.813912 35 H 2.117256 4.258450 4.326151 9.775386 5.690979 36 H 3.479251 1.076081 2.206761 6.598116 2.933463 37 H 4.824348 2.720951 2.721536 4.571226 2.155254 38 H 6.851550 5.052539 4.635228 2.666326 3.396783 39 H 6.157502 5.874773 4.619335 2.667607 3.396988 40 H 3.755087 4.029909 2.675845 4.581718 2.143747 41 H 4.850893 7.107870 6.276016 9.815086 6.929810 42 H 7.579453 9.970215 9.581972 13.932376 10.590939 43 H 6.471760 8.679154 8.599751 13.561380 9.809296 44 H 3.046480 4.663564 4.600975 9.541001 5.745980 45 H 2.627843 3.925888 3.451821 7.858143 4.312752 46 H 2.745329 4.785575 4.143116 8.473731 5.016465 47 H 2.699558 4.527769 4.395846 9.378547 5.559701 48 H 3.427598 5.714364 5.376017 10.151357 6.476055 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015659 9.055801 9.006740 7.895937 6.684627 27 C 8.710137 9.624314 9.379905 8.153305 7.059984 28 C 10.087047 11.005969 10.743982 9.499083 8.426177 29 C 10.820684 11.836532 11.702800 10.517665 9.367356 30 C 10.277185 11.386835 11.413556 10.326499 9.094332 31 C 8.920611 10.049479 10.131271 9.093695 7.833750 32 H 8.930898 9.494485 9.221131 8.336636 7.697505 33 H 8.978482 10.029762 10.220586 9.389487 8.261730 34 H 5.155870 6.033383 5.851862 4.713792 3.531440 35 H 6.800919 8.063126 8.378450 7.512702 6.140758 36 H 2.911773 4.236148 5.266601 5.286220 4.291445 37 H 1.080740 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292131 9.094435 8.717518 7.434470 6.438742 42 H 11.895438 12.902677 12.743279 11.538727 10.407954 43 H 10.986008 12.145943 12.257754 11.220848 9.958799 44 H 6.703902 7.875600 8.210862 7.454273 6.206435 45 H 5.301610 6.350097 6.570115 5.804544 4.638630 46 H 6.367045 7.341676 7.213340 6.059367 4.839661 47 H 6.751945 7.895590 8.041506 7.077639 5.777193 48 H 7.782825 8.869953 8.853347 7.735680 6.466064 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156902 5.156738 5.741545 6.295274 6.289806 33 H 3.372115 4.274974 4.701460 4.417167 3.536994 34 H 3.182256 3.590982 4.972764 5.854644 5.615362 35 H 2.707921 3.937360 4.875455 4.947000 4.035570 36 H 7.235216 8.259361 9.530751 9.937003 9.109765 37 H 8.321504 9.153133 10.512161 11.130678 10.464695 38 H 10.034524 10.649900 12.032378 12.830690 12.332753 39 H 8.115967 8.191280 9.489121 10.602124 10.550909 40 H 5.859829 6.114949 7.462994 8.459476 8.282752 41 H 2.141286 1.078114 2.142032 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894396 4.192059 5.170397 5.230873 4.258354 45 H 3.444216 4.433408 5.669414 6.125095 5.452347 46 H 3.359917 3.613787 4.719061 5.486411 5.324582 47 H 3.996867 4.613467 5.525056 5.914061 5.448590 48 H 2.664275 3.040376 3.797220 4.216021 3.950731 31 32 33 34 35 31 C 0.000000 32 H 5.744184 0.000000 33 H 2.917058 4.151683 0.000000 34 H 4.416984 5.363593 5.229067 0.000000 35 H 2.800939 7.010862 4.403124 3.497058 0.000000 36 H 7.760220 9.330457 8.029701 5.263572 5.198603 37 H 9.090230 9.370087 9.046063 5.700951 6.825397 38 H 10.980981 10.307978 10.831934 7.061961 8.935439 39 H 9.390471 8.351674 9.765039 4.975125 8.040534 40 H 7.078926 7.175937 7.736710 2.709756 5.586506 41 H 3.358034 5.072448 4.971939 3.152416 4.414307 42 H 3.376654 6.981849 5.190609 6.903737 5.944636 43 H 2.129092 6.970894 3.771597 6.532972 4.526655 44 H 2.967605 5.151715 2.549507 3.531458 2.453368 45 H 4.131518 4.674165 3.711540 2.388727 3.253958 46 H 4.352685 7.436754 6.379464 2.562847 3.053879 47 H 4.501117 8.583181 6.690087 3.850237 2.510661 48 H 3.199862 7.605631 5.764066 3.660748 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.269054 0.000000 38 H 4.689153 2.450801 0.000000 39 H 6.300688 4.942763 4.289724 0.000000 40 H 4.764320 4.284692 4.941954 2.467360 0.000000 41 H 8.181121 8.846332 10.143802 7.368292 5.441951 42 H 10.992154 12.208833 13.901573 11.584596 9.481026 43 H 9.604295 11.088594 13.058002 11.499210 9.193517 44 H 5.524502 6.708711 8.680326 7.995977 5.790405 45 H 4.823511 5.486611 7.197581 6.331482 4.286278 46 H 5.803051 6.808345 8.363331 6.282905 3.964050 47 H 5.430723 6.943159 8.821881 7.489494 5.120535 48 H 6.718815 8.075274 9.859749 7.988751 5.621778 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240347 4.710687 0.000000 45 H 4.476704 7.181992 6.118776 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650319 4.327077 47 H 4.724575 6.817892 6.074927 4.769787 4.903823 48 H 3.318891 5.105516 4.706290 4.427602 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457418482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059012732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000029 0.000030 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3564 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3142 2652. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 5 cycles NFock= 5 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 -0.000000139 0.000003283 0.000000868 2 9 0.000002001 0.000003094 0.000001361 3 9 -0.000001059 -0.000000829 -0.000000537 4 8 -0.000000864 -0.000000609 -0.000000437 5 7 0.000003679 -0.000000773 0.000000041 6 7 0.000002810 -0.000002076 0.000000222 7 7 0.000005073 -0.000001592 0.000000358 8 7 -0.000001254 0.000000722 0.000000106 9 7 -0.000003120 -0.000005366 -0.000002382 10 6 0.000003949 -0.000003450 0.000000069 11 6 0.000003782 -0.000000013 0.000001440 12 6 0.000001805 0.000000040 0.000000541 13 6 0.000000651 0.000000647 0.000000128 14 6 -0.000000841 0.000001912 0.000000557 15 6 -0.000002184 0.000002412 0.000000194 16 6 -0.000000175 0.000001919 0.000000395 17 6 -0.000000430 0.000002189 0.000000584 18 6 -0.000000894 0.000000770 -0.000000219 19 6 -0.000002134 -0.000004791 -0.000001506 20 6 -0.000001249 -0.000000579 -0.000000507 21 6 -0.000001047 -0.000000637 -0.000000517 22 6 -0.000001348 -0.000001908 -0.000000822 23 6 -0.000002546 -0.000002909 -0.000001663 24 6 -0.000002429 -0.000003149 -0.000001455 25 6 -0.000002351 -0.000001652 -0.000000991 26 6 0.000000387 0.000000799 0.000000415 27 6 -0.000000368 0.000000004 -0.000000419 28 6 -0.000000503 0.000000077 0.000000448 29 6 0.000000608 0.000001285 0.000000382 30 6 0.000001450 0.000002313 0.000000632 31 6 0.000001254 0.000001974 0.000001281 32 1 0.000004185 -0.000004091 -0.000000323 33 1 0.000004248 0.000000573 0.000001136 34 1 -0.000000773 -0.000000764 -0.000000339 35 1 0.000000051 0.000003253 0.000000952 36 1 -0.000000319 0.000002723 0.000000696 37 1 -0.000000444 0.000000352 0.000000019 38 1 -0.000001118 -0.000001908 -0.000000840 39 1 -0.000003183 -0.000004045 -0.000001879 40 1 -0.000002423 -0.000001765 -0.000001064 41 1 -0.000001112 -0.000001043 -0.000000648 42 1 0.000000504 0.000001478 0.000000605 43 1 0.000001997 0.000003278 0.000001399 44 1 0.000002527 0.000001544 0.000000980 45 1 0.000001888 0.000000071 0.000000425 46 1 -0.000003064 0.000001315 -0.000000298 47 1 -0.000003047 0.000003293 0.000000300 48 1 -0.000002429 0.000002631 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005366 RMS 0.000001882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000100 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= 7.32D-11 DEPred=-4.21D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.34473891D-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: 0.42208 0.57792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 -0.00000 -0.00000 3.23603 R3 2.56356 0.00000 0.00000 -0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 -0.00000 -0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 -0.00000 0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94907 R22 2.86648 -0.00000 -0.00000 -0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 -0.00000 -0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69735 0.00000 0.00000 0.00000 0.00000 2.69735 R33 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R34 2.64182 -0.00000 -0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R36 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R37 2.64277 -0.00000 -0.00000 -0.00000 -0.00000 2.64277 R38 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R39 2.64042 0.00000 -0.00000 -0.00000 -0.00000 2.64042 R40 2.61237 0.00000 0.00000 0.00000 0.00000 2.61237 R41 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 R42 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 -0.00000 -0.00000 -0.00000 2.62644 R45 2.61255 -0.00000 -0.00000 -0.00000 -0.00000 2.61255 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61207 -0.00000 0.00000 0.00000 0.00000 2.61207 R48 2.62274 -0.00000 -0.00000 -0.00000 -0.00000 2.62274 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 0.00000 0.00000 -0.00000 0.00000 2.04064 A1 1.56176 -0.00000 -0.00000 0.00000 -0.00000 1.56176 A2 1.85708 0.00000 -0.00000 0.00000 -0.00000 1.85708 A3 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A4 2.12590 -0.00000 0.00000 -0.00000 0.00000 2.12590 A5 2.23889 -0.00000 -0.00000 0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 -0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 -0.00000 -0.00000 -0.00000 -0.00000 1.78498 A8 1.95866 0.00000 0.00000 0.00000 0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01242 A10 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A11 2.14984 -0.00000 -0.00000 -0.00000 -0.00000 2.14984 A12 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 -0.00000 -0.00000 -0.00000 2.13845 A14 2.21711 0.00000 0.00000 0.00000 0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 -0.00000 -0.00000 -0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 0.00000 1.88410 A18 1.93106 0.00000 -0.00000 -0.00000 -0.00000 1.93106 A19 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A20 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91515 A22 1.92788 -0.00000 -0.00000 -0.00000 -0.00000 1.92788 A23 1.86630 0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 0.00000 0.00000 -0.00000 0.00000 1.90114 A25 1.93929 0.00000 -0.00000 -0.00000 -0.00000 1.93929 A26 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A27 1.94114 -0.00000 0.00000 0.00000 0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 0.00000 1.91716 A29 1.87942 0.00000 -0.00000 -0.00000 -0.00000 1.87942 A30 1.91625 0.00000 -0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 -0.00000 0.00000 -0.00000 1.91223 A32 1.89680 -0.00000 -0.00000 -0.00000 -0.00000 1.89680 A33 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A34 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A35 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A36 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A37 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A38 1.89458 -0.00000 -0.00000 -0.00000 -0.00000 1.89457 A39 1.98554 0.00000 -0.00000 -0.00000 -0.00000 1.98554 A40 2.14915 -0.00000 -0.00000 -0.00000 -0.00000 2.14915 A41 2.14847 0.00000 0.00000 0.00000 0.00000 2.14847 A42 1.92933 -0.00000 0.00000 -0.00000 0.00000 1.92933 A43 2.10637 -0.00000 -0.00000 0.00000 -0.00000 2.10637 A44 2.24733 0.00000 0.00000 -0.00000 0.00000 2.24733 A45 1.98944 -0.00000 -0.00000 0.00000 -0.00000 1.98944 A46 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A47 2.20837 -0.00000 -0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 -0.00000 -0.00000 0.00000 -0.00000 2.11592 A49 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A50 2.07550 -0.00000 -0.00000 0.00000 -0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07666 -0.00000 -0.00000 0.00000 -0.00000 2.07666 A54 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A55 2.10064 0.00000 -0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A59 2.09360 -0.00000 -0.00000 -0.00000 -0.00000 2.09360 A60 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A61 2.09227 -0.00000 0.00000 -0.00000 0.00000 2.09227 A62 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A63 2.10797 0.00000 0.00000 0.00000 0.00000 2.10798 A64 2.08149 -0.00000 0.00000 -0.00000 0.00000 2.08149 A65 2.09370 -0.00000 -0.00000 0.00000 -0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 0.00000 2.10288 A67 2.13522 0.00000 -0.00000 0.00000 -0.00000 2.13522 A68 2.04507 -0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 -0.00000 0.00000 -0.00000 2.08950 A70 2.08990 0.00000 0.00000 0.00000 0.00000 2.08990 A71 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A72 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 A73 2.07443 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0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 0.00000 -0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.280667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901355 8.099849 6.702092 2 9 0 -1.709372 11.024742 3.033176 3 9 0 2.316050 9.186774 -0.079999 4 8 0 1.179736 8.318077 4.482423 5 7 0 1.080718 11.283621 4.984207 6 7 0 2.361049 11.070243 5.349741 7 7 0 2.169858 13.016214 4.216799 8 7 0 -0.477955 7.325376 6.511306 9 7 0 3.571150 4.011301 12.033602 10 6 0 2.970072 12.136243 4.868198 11 6 0 0.988190 12.440468 4.307629 12 6 0 0.046264 10.312490 5.238149 13 6 0 0.063992 9.133626 4.235431 14 6 0 -1.255439 8.315257 4.392888 15 6 0 -1.255321 7.085043 3.484852 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169787 7.374156 8.069790 18 6 0 -0.875846 7.028300 7.794873 19 6 0 2.817525 4.523227 11.316913 20 6 0 0.070062 6.386976 8.713326 21 6 0 -0.202978 6.285361 10.081252 22 6 0 0.691524 5.673576 10.937463 23 6 0 1.888499 5.153224 10.435197 24 6 0 2.174754 5.253201 9.071241 25 6 0 1.270547 5.864693 8.222990 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219086 9.180642 1.990401 28 6 0 1.312083 9.638366 0.689191 29 6 0 0.412579 10.539318 0.150875 30 6 0 -0.617437 11.000291 0.958845 31 6 0 -0.707423 10.540676 2.257237 32 1 0 4.028804 12.286917 4.998417 33 1 0 0.053858 12.812390 3.921313 34 1 0 1.008405 7.866716 5.325724 35 1 0 -2.084545 8.968637 4.122040 36 1 0 -2.727057 7.230042 8.978984 37 1 0 -1.115740 6.699169 10.485763 38 1 0 0.474545 5.601380 11.993169 39 1 0 3.099658 4.850664 8.684553 40 1 0 1.485461 5.937136 7.167382 41 1 0 1.940661 8.479210 2.377251 42 1 0 0.521425 10.872231 -0.870350 43 1 0 -1.345855 11.710561 0.596873 44 1 0 -0.908393 10.830188 5.203842 45 1 0 0.195532 9.918143 6.240521 46 1 0 -0.401517 6.452383 3.719475 47 1 0 -2.168088 6.508991 3.625466 48 1 0 -1.191306 7.382887 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841153 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650791 4.215838 4.781374 0.000000 5 N 5.380003 3.414401 5.618629 3.009326 0.000000 6 N 6.192333 4.683681 5.747308 3.118037 1.348478 7 N 7.487625 4.518335 5.757469 4.808678 2.185639 8 N 2.551289 5.224852 7.397065 2.801742 4.519867 9 N 9.329232 12.572984 13.232541 9.015957 10.429903 10 C 7.357262 5.147809 5.797565 4.234680 2.076074 11 C 6.301030 3.302325 5.621478 4.130538 1.343359 12 C 3.965774 2.907140 5.890828 2.415276 1.441415 13 C 3.993294 2.857719 4.868010 1.403926 2.493366 14 C 2.843917 3.065318 5.789801 2.436822 3.823411 15 C 3.753650 3.991416 5.466272 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298883 17 C 1.712432 6.237487 9.477731 4.997949 5.947312 18 C 2.538716 6.272167 8.767031 4.106248 5.462211 19 C 8.172784 11.462233 12.324356 7.987083 9.424574 20 C 3.975968 7.545818 9.497679 4.781325 6.237379 21 C 4.689598 8.625910 10.863458 6.114795 7.253299 22 C 6.060854 9.842613 11.677590 6.992802 8.189343 23 C 6.749917 10.109862 11.270389 6.778949 8.243032 24 C 6.283563 9.211696 9.961834 5.607207 7.366595 25 C 4.971300 7.901910 9.003829 4.474280 6.315896 26 C 5.201633 2.364701 3.614795 2.347822 2.873783 27 C 6.351864 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605165 29 C 7.736382 3.611921 2.346460 4.927956 4.935736 30 C 6.827425 2.344306 3.601858 4.779091 4.378076 31 C 5.525189 1.356578 4.054270 3.667802 3.344515 32 H 8.274126 6.195315 6.191504 4.912752 3.114164 33 H 6.218847 2.663353 5.854323 4.667043 2.126339 34 H 4.151502 4.755546 5.716147 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126574 10.551156 6.055238 6.847546 37 H 4.412085 8.637362 11.384229 6.627983 7.490577 38 H 6.755335 10.698776 12.728220 8.018045 9.043277 39 H 7.106301 9.653189 9.809856 5.776413 7.691009 40 H 4.913042 7.292623 7.985898 3.601577 5.789213 41 H 6.503329 4.498079 2.584499 2.244265 3.924340 42 H 8.760331 4.498581 2.585749 5.967349 5.895581 43 H 7.261578 2.556965 4.498578 5.743262 5.031822 44 H 3.697485 2.321897 6.404437 3.345359 2.051927 45 H 3.620767 3.891051 6.706748 2.572892 2.055823 46 H 4.226031 4.804993 5.412769 2.561888 5.209360 47 H 3.540359 4.577470 6.403786 3.900653 5.932791 48 H 4.648129 3.726063 4.680293 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840785 6.682912 0.000000 9 N 9.796275 12.006435 7.607503 0.000000 10 C 1.318768 1.356101 6.142730 10.849839 0.000000 11 C 2.201876 1.317602 5.759335 11.722338 2.081982 12 C 2.438211 3.586493 3.289161 9.915038 3.465775 13 C 3.204472 4.416956 2.956870 9.967439 4.226275 14 C 4.645912 5.819163 2.464151 10.010021 5.716712 15 C 5.695416 6.888134 3.133924 10.287072 6.729207 16 C 4.965309 6.461592 1.301107 8.866070 6.183428 17 C 6.448891 8.093879 2.300771 7.744608 7.703624 18 C 5.726558 7.611442 1.376269 6.844332 7.031899 19 C 8.870114 11.088819 6.465763 1.159165 9.978337 20 C 6.204460 8.280984 2.455568 5.378260 7.499943 21 C 7.201147 9.237237 3.728507 4.819447 8.454407 22 C 7.945688 10.063157 4.866929 3.500989 9.153897 23 C 7.816411 10.028671 5.071023 2.586543 8.995767 24 C 6.908128 9.155872 4.228953 3.502545 8.103972 25 C 6.045040 8.246368 2.849687 4.821680 7.312685 26 C 3.639755 4.166815 4.413383 11.320062 4.272202 27 C 4.019930 4.535684 5.173059 11.537772 4.481434 28 C 4.987116 4.958795 6.515456 12.863238 5.143191 29 C 5.577332 5.074917 7.181751 13.920876 5.598579 30 C 5.306246 4.737850 6.659901 13.749200 5.426201 31 C 4.388570 4.271641 5.337407 12.510645 4.784028 32 H 2.094071 2.144407 6.871434 10.871481 1.077299 33 H 3.224688 2.146233 6.090830 12.475566 3.139757 34 H 3.477472 5.394073 1.976846 8.150307 4.720840 35 H 5.068264 5.872972 3.315121 10.915809 6.011625 36 H 7.335350 8.951981 3.340207 7.704441 8.568935 37 H 7.587692 9.486839 4.073722 5.620265 8.821149 38 H 8.809228 10.877766 5.824967 3.481229 9.984854 39 H 7.095750 9.354227 4.862769 3.484676 8.225632 40 H 5.515366 7.699850 2.492519 5.633741 6.776375 41 H 3.965586 4.901109 4.926607 10.764099 4.542950 42 H 6.489449 5.761343 8.250320 14.929339 6.365888 43 H 6.061427 5.212373 7.413745 14.637429 6.087089 44 H 3.281488 3.902384 3.765427 10.639979 4.106206 45 H 2.609652 4.194217 2.692462 8.935624 3.808059 46 H 5.622648 7.067049 2.926137 9.532349 6.707716 47 H 6.655165 7.842920 3.442544 10.482083 7.720818 48 H 5.889257 6.796277 4.133887 11.228931 6.768190 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434320 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864374 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891768 2.504519 1.499468 2.477727 17 C 7.056500 4.643585 4.773658 3.904013 4.684175 18 C 6.702766 4.262984 4.240911 3.657028 4.327066 19 C 10.731227 8.840069 8.887356 8.883167 9.191961 20 C 7.543070 5.242813 5.253158 4.913391 5.438831 21 C 8.522849 6.303613 6.508265 6.130713 6.727511 22 C 9.478056 7.376860 7.568551 7.321244 7.830955 23 C 9.563555 7.551235 7.590093 7.509481 7.869105 24 C 8.703835 6.694734 6.549661 6.559680 6.806526 25 C 7.658368 5.494637 5.295500 5.201495 5.506289 26 C 3.282498 2.527399 1.516877 2.515965 3.004962 27 C 4.006161 3.633794 2.525196 3.555856 3.570380 28 C 4.588003 4.769670 3.793192 4.696823 4.574576 29 C 4.606984 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.122999 6.638070 7.567850 33 H 1.077284 2.825529 3.692164 4.707531 5.891261 34 H 4.685738 2.629676 1.919822 2.489250 3.020643 35 H 4.640016 2.755356 2.157844 1.089807 2.154425 36 H 7.922951 5.584499 5.823648 4.937168 5.689685 37 H 8.692432 6.476402 6.810653 6.305107 7.012926 38 H 10.300703 8.246713 8.533921 8.253620 8.808243 39 H 9.012263 7.143700 6.881403 7.027707 7.141091 40 H 7.121714 4.993691 4.564478 4.567912 4.731871 41 H 4.508339 3.890295 2.720842 3.782160 3.658523 42 H 5.430349 6.152466 5.413039 6.115311 6.038825 43 H 4.444124 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665138 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175304 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815322 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016585 2.496445 3.708829 1.398606 22 C 5.964291 4.393474 3.764013 2.446868 2.417010 23 C 6.305835 5.195899 4.257796 1.427378 2.791719 24 C 5.520772 4.937245 3.753165 2.447256 2.417287 25 C 4.140115 3.760032 2.478763 3.710125 1.397988 26 C 3.835226 6.192236 5.725318 10.266964 6.739079 27 C 4.829669 7.190746 6.535535 10.546580 7.370383 28 C 6.072750 8.468961 7.879733 11.890310 8.746479 29 C 6.522131 8.910448 8.509877 12.909590 9.522334 30 C 5.827312 8.131679 7.910422 12.690189 9.049161 31 C 4.498133 6.778727 6.559769 11.432965 7.716139 32 H 7.052051 8.484756 7.715492 10.082930 8.017575 33 H 5.477830 7.192277 7.023142 11.447400 8.015585 34 H 2.482993 4.227697 3.217148 7.095504 3.813917 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720945 2.721536 4.571226 2.155255 38 H 6.851551 5.052536 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029914 2.675847 4.581718 2.143747 41 H 4.850896 7.107879 6.276025 9.815104 6.929823 42 H 7.579454 9.970218 9.581976 13.932383 10.590944 43 H 6.471760 8.679157 8.599750 13.561370 9.809292 44 H 3.046476 4.663575 4.600963 9.540957 5.745954 45 H 2.627852 3.925918 3.451820 7.858099 4.312732 46 H 2.745331 4.785571 4.143132 8.473780 5.016494 47 H 2.699557 4.527752 4.395854 9.378590 5.559724 48 H 3.427598 5.714355 5.376025 10.151396 6.476074 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782113 2.404560 1.382404 0.000000 26 C 8.015669 9.055809 9.006739 7.895925 6.684614 27 C 8.710154 9.624331 9.379914 8.153305 7.059981 28 C 10.087064 11.005986 10.743992 9.499085 8.426177 29 C 10.820696 11.836543 11.702804 10.517662 9.367352 30 C 10.277191 11.386839 11.413552 10.326487 9.094321 31 C 8.920616 10.049480 10.131263 9.093678 7.833735 32 H 8.930950 9.494524 9.221120 8.336579 7.697456 33 H 8.978470 10.029738 10.220539 9.389424 8.261674 34 H 5.155888 6.033398 5.851864 4.713780 3.531425 35 H 6.800917 8.063125 8.378449 7.512701 6.140757 36 H 2.911768 4.236145 5.266601 5.286224 4.291449 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080189 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079696 41 H 8.292153 9.094458 8.717534 7.434476 6.438744 42 H 11.895450 12.902689 12.743285 11.538727 10.407952 43 H 10.986010 12.145942 12.257746 11.220833 9.958785 44 H 6.703894 7.875582 8.210822 7.454217 6.206382 45 H 5.301616 6.350088 6.570076 5.804479 4.638567 46 H 6.367066 7.341705 7.213384 6.059423 4.839714 47 H 6.751951 7.895607 8.041545 7.077694 5.777245 48 H 7.782837 8.869973 8.853381 7.735723 6.466102 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380277 32 H 5.156878 5.156707 5.741500 6.295225 6.289763 33 H 3.372149 4.275017 4.701507 4.417210 3.537027 34 H 3.182256 3.590985 4.972766 5.854646 5.615363 35 H 2.707921 3.937361 4.875455 4.947001 4.035571 36 H 7.235224 8.259369 9.530757 9.937008 9.109770 37 H 8.321523 9.153157 10.512184 11.130697 10.464709 38 H 10.034538 10.649921 12.032399 12.830705 12.332761 39 H 8.115946 8.191271 9.489116 10.602115 10.550890 40 H 5.859806 6.114934 7.462984 8.459464 8.282733 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894398 4.192061 5.170398 5.230875 4.258355 45 H 3.444215 4.433406 5.669411 6.125093 5.452345 46 H 3.359916 3.613786 4.719061 5.486410 5.324582 47 H 3.996869 4.613469 5.525059 5.914064 5.448593 48 H 2.664276 3.040380 3.797224 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744152 0.000000 33 H 2.917085 4.151683 0.000000 34 H 4.416984 5.363592 5.229075 0.000000 35 H 2.800940 7.010853 4.403123 3.497060 0.000000 36 H 7.760225 9.330517 8.029703 5.263586 5.198599 37 H 9.090244 9.370178 9.046073 5.700978 6.825396 38 H 10.980987 10.308042 10.831921 7.061981 8.935437 39 H 9.390447 8.351573 9.764959 4.975101 8.040534 40 H 7.078902 7.175844 7.736639 2.709717 5.586506 41 H 3.358034 5.072424 4.971982 3.152420 4.414308 42 H 3.376654 6.981795 5.190652 6.903739 5.944637 43 H 2.129093 6.970849 3.771621 6.532972 4.526656 44 H 2.967606 5.151716 2.549496 3.531450 2.453365 45 H 4.131517 4.674172 3.711531 2.388717 3.253963 46 H 4.352684 7.436749 6.379483 2.562861 3.053879 47 H 4.501119 8.583175 6.690098 3.850247 2.510662 48 H 3.199862 7.605616 5.764087 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269042 0.000000 38 H 4.689148 2.450800 0.000000 39 H 6.300693 4.942763 4.289724 0.000000 40 H 4.764327 4.284692 4.941953 2.467359 0.000000 41 H 8.181130 8.846361 10.143830 7.368289 5.441940 42 H 10.992158 12.208851 13.901589 11.584590 9.481016 43 H 9.604298 11.088604 13.058006 11.499189 9.193497 44 H 5.524516 6.708726 8.680318 7.995907 5.790336 45 H 4.823545 5.486648 7.197587 6.331397 4.286188 46 H 5.803044 6.808353 8.363355 6.282972 3.964118 47 H 5.430701 6.943146 8.821889 7.489563 5.120606 48 H 6.718802 8.075275 9.859764 7.988804 5.621828 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651218 6.240348 4.710689 0.000000 45 H 4.476702 7.181989 6.118774 1.767818 0.000000 46 H 3.375707 6.438430 6.187961 4.650317 4.327082 47 H 4.724577 6.817895 6.074930 4.769784 4.903828 48 H 3.318895 5.105519 4.706291 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703794 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2457756093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059350393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= 0.000022 -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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000003408 0.000000941 2 9 0.000001984 0.000003059 0.000001405 3 9 -0.000001150 -0.000000808 -0.000000473 4 8 -0.000000660 -0.000000706 -0.000000328 5 7 0.000003291 -0.000000900 0.000000487 6 7 0.000002768 -0.000002128 -0.000000023 7 7 0.000004963 -0.000001574 0.000000419 8 7 -0.000001153 0.000000717 -0.000000195 9 7 -0.000003027 -0.000005474 -0.000002344 10 6 0.000003990 -0.000003194 0.000000194 11 6 0.000003893 -0.000000509 0.000000918 12 6 0.000001926 0.000000365 0.000000579 13 6 0.000000381 0.000000737 0.000000294 14 6 -0.000000652 0.000002049 0.000000568 15 6 -0.000002305 0.000002349 0.000000157 16 6 -0.000000505 0.000001918 0.000000454 17 6 -0.000000491 0.000002232 0.000000580 18 6 -0.000000984 0.000000813 -0.000000020 19 6 -0.000002672 -0.000004393 -0.000001949 20 6 -0.000001309 -0.000000551 -0.000000579 21 6 -0.000000973 -0.000000663 -0.000000170 22 6 -0.000001186 -0.000001961 -0.000000911 23 6 -0.000002318 -0.000003055 -0.000001465 24 6 -0.000002600 -0.000003125 -0.000001301 25 6 -0.000001985 -0.000001899 -0.000001026 26 6 0.000000406 0.000000809 0.000000406 27 6 -0.000000409 -0.000000060 -0.000000228 28 6 -0.000000429 0.000000181 0.000000012 29 6 0.000000623 0.000001238 0.000000501 30 6 0.000001391 0.000002297 0.000000836 31 6 0.000001328 0.000001974 0.000000952 32 1 0.000004221 -0.000004110 -0.000000280 33 1 0.000004390 0.000000734 0.000001179 34 1 -0.000000769 -0.000000734 -0.000000433 35 1 0.000000055 0.000003164 0.000000947 36 1 -0.000000320 0.000002634 0.000000746 37 1 -0.000000453 0.000000400 0.000000015 38 1 -0.000001153 -0.000001855 -0.000000896 39 1 -0.000003215 -0.000004054 -0.000001925 40 1 -0.000002441 -0.000001787 -0.000001100 41 1 -0.000001113 -0.000001030 -0.000000571 42 1 0.000000533 0.000001459 0.000000598 43 1 0.000001992 0.000003257 0.000001411 44 1 0.000002632 0.000001496 0.000001034 45 1 0.000001882 0.000000006 0.000000340 46 1 -0.000003028 0.000001333 -0.000000305 47 1 -0.000002968 0.000003368 0.000000313 48 1 -0.000002370 0.000002570 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000056 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= -7.46D-11 DEPred=-5.28D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.09571925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65453 0.34547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 -0.00000 -0.00000 3.27311 R2 3.23603 0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 -0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 -0.00000 0.00000 -0.00000 -0.00000 1.83628 R7 2.54825 -0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60077 0.00000 -0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 -0.00000 0.00000 -0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03577 0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 0.00000 -0.00000 -0.00000 2.05498 R21 2.94907 0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 -0.00000 0.00000 -0.00000 0.00000 2.86648 R23 2.88946 0.00000 -0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 R25 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 0.00000 -0.00000 -0.00000 2.05649 R27 2.05690 0.00000 -0.00000 0.00000 -0.00000 2.05690 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58380 0.00000 -0.00000 0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 R31 2.77062 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.218312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901350 8.099862 6.702096 2 9 0 -1.709378 11.024735 3.033169 3 9 0 2.316060 9.186779 -0.079992 4 8 0 1.179738 8.318085 4.482429 5 7 0 1.080708 11.283627 4.984209 6 7 0 2.361037 11.070255 5.349755 7 7 0 2.169850 13.016219 4.216800 8 7 0 -0.477955 7.325373 6.511304 9 7 0 3.571147 4.011283 12.033593 10 6 0 2.970061 12.136255 4.868211 11 6 0 0.988182 12.440470 4.307624 12 6 0 0.046256 10.312494 5.238148 13 6 0 0.063992 9.133629 4.235432 14 6 0 -1.255437 8.315255 4.392887 15 6 0 -1.255313 7.085039 3.484854 16 6 0 -1.424478 7.891940 5.821395 17 6 0 -2.169781 7.374168 8.069795 18 6 0 -0.875844 7.028303 7.794874 19 6 0 2.817523 4.523213 11.316905 20 6 0 0.070063 6.386975 8.713325 21 6 0 -0.202964 6.285382 10.081255 22 6 0 0.691537 5.673592 10.937464 23 6 0 1.888498 5.153215 10.435191 24 6 0 2.174741 5.253171 9.071231 25 6 0 1.270535 5.864668 8.222983 26 6 0 0.188453 9.632096 2.808213 27 6 0 1.219091 9.180645 1.990405 28 6 0 1.312089 9.638368 0.689195 29 6 0 0.412583 10.539314 0.150874 30 6 0 -0.617437 11.000285 0.958840 31 6 0 -0.707425 10.540672 2.257233 32 1 0 4.028792 12.286933 4.998438 33 1 0 0.053852 12.812387 3.921299 34 1 0 1.008406 7.866721 5.325728 35 1 0 -2.084545 8.968631 4.122036 36 1 0 -2.727049 7.230060 8.978990 37 1 0 -1.115715 6.699210 10.485770 38 1 0 0.474567 5.601412 11.993173 39 1 0 3.099634 4.850615 8.684539 40 1 0 1.485439 5.937095 7.167372 41 1 0 1.940668 8.479218 2.377258 42 1 0 0.521431 10.872226 -0.870351 43 1 0 -1.345858 11.710551 0.596865 44 1 0 -0.908403 10.830190 5.203836 45 1 0 0.195521 9.918150 6.240521 46 1 0 -0.401507 6.452382 3.719480 47 1 0 -2.168077 6.508984 3.625466 48 1 0 -1.191296 7.382881 2.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841147 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650787 4.215839 4.781374 0.000000 5 N 5.379989 3.414405 5.618629 3.009324 0.000000 6 N 6.192316 4.683687 5.747317 3.118038 1.348478 7 N 7.487612 4.518341 5.757466 4.808674 2.185640 8 N 2.551289 5.224855 7.397063 2.801742 4.519870 9 N 9.329231 12.572990 13.232533 9.015956 10.429913 10 C 7.357246 5.147815 5.797571 4.234679 2.076074 11 C 6.301018 3.302328 5.621471 4.130534 1.343359 12 C 3.965761 2.907141 5.890828 2.415276 1.441415 13 C 3.993288 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065318 5.789801 2.436823 3.823411 15 C 3.753658 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298881 17 C 1.712432 6.237484 9.477729 4.997945 5.947301 18 C 2.538715 6.272167 8.767028 4.106245 5.462208 19 C 8.172784 11.462239 12.324349 7.987081 9.424583 20 C 3.975968 7.545820 9.497675 4.781323 6.237380 21 C 4.689599 8.625907 10.863449 6.114786 7.253286 22 C 6.060855 9.842612 11.677581 6.992794 8.189334 23 C 6.749917 10.109867 11.270383 6.778948 8.243039 24 C 6.283562 9.211706 9.961833 5.607213 7.366618 25 C 4.971299 7.901920 9.003829 4.474288 6.315918 26 C 5.201629 2.364701 3.614795 2.347822 2.873784 27 C 6.351862 3.614409 2.343058 2.637374 3.661222 28 C 7.501669 4.067615 1.342959 4.018617 4.605167 29 C 7.736381 3.611921 2.346460 4.927956 4.935739 30 C 6.827422 2.344306 3.601858 4.779091 4.378079 31 C 5.525185 1.356578 4.054270 3.667802 3.344518 32 H 8.274109 6.195322 6.191514 4.912751 3.114164 33 H 6.218838 2.663354 5.854310 4.667037 2.126339 34 H 4.151498 4.755547 5.716145 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015144 36 H 2.443601 7.126570 10.551154 6.055233 6.847533 37 H 4.412086 8.637353 11.384217 6.627968 7.490549 38 H 6.755336 10.698772 12.728207 8.018033 9.043260 39 H 7.106300 9.653204 9.809858 5.776425 7.691044 40 H 4.913040 7.292638 7.985904 3.601595 5.789250 41 H 6.503328 4.498079 2.584499 2.244264 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895584 43 H 7.261575 2.556965 4.498578 5.743262 5.031826 44 H 3.697474 2.321897 6.404435 3.345359 2.051927 45 H 3.620750 3.891051 6.706748 2.572893 2.055823 46 H 4.226038 4.804993 5.412771 2.561889 5.209360 47 H 3.540372 4.577469 6.403787 3.900654 5.932791 48 H 4.648136 3.726063 4.680293 3.266278 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840787 6.682915 0.000000 9 N 9.796282 12.006447 7.607503 0.000000 10 C 1.318768 1.356101 6.142732 10.849847 0.000000 11 C 2.201876 1.317602 5.759339 11.722351 2.081982 12 C 2.438211 3.586493 3.289166 9.915049 3.465775 13 C 3.204474 4.416955 2.956871 9.967441 4.226276 14 C 4.645913 5.819163 2.464150 10.010019 5.716713 15 C 5.695418 6.888134 3.133919 10.287061 6.729208 16 C 4.965305 6.461591 1.301107 8.866069 6.183425 17 C 6.448875 8.093868 2.300771 7.744608 7.703608 18 C 5.726551 7.611439 1.376269 6.844332 7.031892 19 C 8.870120 11.088829 6.465762 1.159165 9.978343 20 C 6.204456 8.280985 2.455567 5.378260 7.499940 21 C 7.201126 9.237221 3.728505 4.819447 8.454385 22 C 7.945672 10.063146 4.866928 3.500989 9.153879 23 C 7.816414 10.028678 5.071022 2.586543 8.995771 24 C 6.908151 9.155896 4.228953 3.502545 8.103996 25 C 6.045062 8.246391 2.849688 4.821680 7.312707 26 C 3.639761 4.166815 4.413384 11.320062 4.272207 27 C 4.019937 4.535681 5.173058 11.537768 4.481438 28 C 4.987124 4.958794 6.515455 12.863234 5.143198 29 C 5.577341 5.074919 7.181751 13.920874 5.598588 30 C 5.306255 4.737855 6.659902 13.749201 5.426210 31 C 4.388577 4.271645 5.337408 12.510648 4.784035 32 H 2.094071 2.144407 6.871434 10.871487 1.077299 33 H 3.224688 2.146233 6.090835 12.475581 3.139757 34 H 3.477473 5.394071 1.976846 8.150306 4.720840 35 H 5.068266 5.872974 3.315121 10.915809 6.011627 36 H 7.335330 8.951967 3.340207 7.704440 8.568916 37 H 7.587654 9.486807 4.073720 5.620266 8.821110 38 H 8.809201 10.877744 5.824966 3.481229 9.984825 39 H 7.095790 9.354266 4.862769 3.484675 8.225674 40 H 5.515409 7.699889 2.492521 5.633741 6.776417 41 H 3.965592 4.901104 4.926605 10.764093 4.542952 42 H 6.489459 5.761345 8.250319 14.929336 6.365897 43 H 6.061436 5.212380 7.413746 14.637432 6.087099 44 H 3.281488 3.902384 3.765435 10.639993 4.106206 45 H 2.609650 4.194217 2.692468 8.935637 3.808057 46 H 5.622650 7.067048 2.926130 9.532335 6.707717 47 H 6.655167 7.842920 3.442538 10.482071 7.720819 48 H 5.889261 6.796277 4.133882 11.228919 6.768193 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434318 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864372 3.896740 2.549638 1.529038 0.000000 16 C 5.366708 2.891767 2.504518 1.499468 2.477727 17 C 7.056492 4.643576 4.773654 3.904013 4.684179 18 C 6.702765 4.262983 4.240909 3.657028 4.327065 19 C 10.731238 8.840079 8.887358 8.883165 9.191952 20 C 7.543073 5.242816 5.253158 4.913390 5.438826 21 C 8.522838 6.303605 6.508258 6.130711 6.727511 22 C 9.478049 7.376856 7.568547 7.321242 7.830952 23 C 9.563564 7.551244 7.590095 7.509479 7.869097 24 C 8.703858 6.694753 6.549669 6.559679 6.806513 25 C 7.658390 5.494657 5.295509 5.201495 5.506276 26 C 3.282495 2.527399 1.516877 2.515965 3.004962 27 C 4.006155 3.633794 2.525196 3.555856 3.570381 28 C 4.587998 4.769670 3.793193 4.696824 4.574576 29 C 4.606982 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384749 3.832076 4.405577 4.702848 31 C 3.269315 3.083173 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123001 6.638071 7.567853 33 H 1.077284 2.825529 3.692160 4.707529 5.891257 34 H 4.685736 2.629678 1.919823 2.489249 3.020640 35 H 4.640017 2.755356 2.157845 1.089807 2.154425 36 H 7.922940 5.584489 5.823643 4.937168 5.689690 37 H 8.692407 6.476382 6.810640 6.305105 7.012929 38 H 10.300688 8.246703 8.533913 8.253618 8.808242 39 H 9.012299 7.143729 6.881416 7.027707 7.141074 40 H 7.121750 4.993723 4.564495 4.567912 4.731853 41 H 4.508333 3.890294 2.720842 3.782160 3.658524 42 H 5.430347 6.152467 5.413039 6.115311 6.038825 43 H 4.444126 5.043218 4.676256 5.093721 5.453810 44 H 2.644472 1.086535 2.182126 2.665139 4.135384 45 H 3.275134 1.087446 2.157117 2.843994 4.210123 46 H 6.175301 4.172206 2.769834 2.157074 1.088250 47 H 6.753506 4.687291 3.498993 2.164362 1.088462 48 H 5.815320 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219096 0.000000 21 C 4.713760 3.016587 2.496445 3.708829 1.398606 22 C 5.964290 4.393476 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397989 26 C 3.835225 6.192233 5.725317 10.266964 6.739078 27 C 4.829669 7.190744 6.535533 10.546576 7.370381 28 C 6.072749 8.468959 7.879731 11.890306 8.746476 29 C 6.522131 8.910447 8.509875 12.909588 9.522332 30 C 5.827312 8.131677 7.910422 12.690190 9.049161 31 C 4.498132 6.778724 6.559769 11.432967 7.716139 32 H 7.052047 8.484739 7.715484 10.082934 8.017569 33 H 5.477830 7.192273 7.023143 11.447414 8.015591 34 H 2.482992 4.227692 3.217145 7.095503 3.813915 35 H 2.117256 4.258447 4.326149 9.775385 5.690977 36 H 3.479251 1.076081 2.206762 6.598117 2.933464 37 H 4.824348 2.720948 2.721536 4.571227 2.155254 38 H 6.851550 5.052538 4.635229 2.666326 3.396783 39 H 6.157504 5.874774 4.619335 2.667607 3.396988 40 H 3.755089 4.029911 2.675846 4.581718 2.143747 41 H 4.850895 7.107876 6.276022 9.815098 6.929819 42 H 7.579454 9.970217 9.581975 13.932380 10.590942 43 H 6.471760 8.679156 8.599749 13.561373 9.809292 44 H 3.046477 4.663569 4.600965 9.540969 5.745961 45 H 2.627849 3.925906 3.451818 7.858111 4.312736 46 H 2.745331 4.785574 4.143129 8.473766 5.016487 47 H 2.699558 4.527760 4.395853 9.378579 5.559719 48 H 3.427598 5.714359 5.376023 10.151385 6.476069 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015663 9.055803 9.006738 7.895931 6.684621 27 C 8.710146 9.624323 9.379910 8.153307 7.059985 28 C 10.087056 11.005978 10.743989 9.499087 8.426180 29 C 10.820689 11.836536 11.702802 10.517665 9.367355 30 C 10.277186 11.386835 11.413552 10.326493 9.094327 31 C 8.920611 10.049476 10.131264 9.093685 7.833742 32 H 8.930924 9.494502 9.221121 8.336603 7.697478 33 H 8.978464 10.029736 10.220550 9.389447 8.261695 34 H 5.155879 6.033391 5.851863 4.713786 3.531433 35 H 6.800916 8.063124 8.378449 7.512702 6.140759 36 H 2.911771 4.236147 5.266601 5.286222 4.291447 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292144 9.094449 8.717529 7.434477 6.438746 42 H 11.895443 12.902683 12.743282 11.538729 10.407955 43 H 10.986006 12.145939 12.257748 11.220840 9.958792 44 H 6.703890 7.875582 8.210833 7.454238 6.206402 45 H 5.301606 6.350084 6.570087 5.804503 4.638591 46 H 6.367063 7.341699 7.213372 6.059406 4.839697 47 H 6.751954 7.895606 8.041535 7.077676 5.777228 48 H 7.782836 8.869969 8.853371 7.735710 6.466090 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156884 5.156714 5.741511 6.295237 6.289774 33 H 3.372141 4.275006 4.701495 4.417200 3.537019 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235221 8.259366 9.530755 9.937006 9.109768 37 H 8.321511 9.153145 10.512172 11.130686 10.464698 38 H 10.034529 10.649910 12.032388 12.830696 12.332753 39 H 8.115957 8.191278 9.489122 10.602122 10.550900 40 H 5.859819 6.114945 7.462992 8.459473 8.282744 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258354 45 H 3.444215 4.433407 5.669411 6.125093 5.452346 46 H 3.359916 3.613788 4.719062 5.486411 5.324582 47 H 3.996869 4.613470 5.525060 5.914064 5.448592 48 H 2.664276 3.040380 3.797224 4.216024 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744161 0.000000 33 H 2.917079 4.151683 0.000000 34 H 4.416984 5.363592 5.229073 0.000000 35 H 2.800940 7.010855 4.403124 3.497060 0.000000 36 H 7.760222 9.330495 8.029697 5.263581 5.198600 37 H 9.090234 9.370134 9.046054 5.700965 6.825394 38 H 10.980980 10.308007 10.831912 7.061971 8.935436 39 H 9.390459 8.351617 9.764992 4.975113 8.040535 40 H 7.078915 7.175888 7.736671 2.709736 5.586508 41 H 3.358034 5.072429 4.971971 3.152418 4.414309 42 H 3.376654 6.981809 5.190641 6.903738 5.944637 43 H 2.129093 6.970862 3.771616 6.532973 4.526656 44 H 2.967605 5.151716 2.549498 3.531453 2.453365 45 H 4.131517 4.674171 3.711532 2.388721 3.253961 46 H 4.352685 7.436751 6.379478 2.562858 3.053879 47 H 4.501119 8.583177 6.690095 3.850245 2.510662 48 H 3.199862 7.605620 5.764082 3.660757 2.478363 36 37 38 39 40 36 H 0.000000 37 H 2.269049 0.000000 38 H 4.689151 2.450801 0.000000 39 H 6.300690 4.942763 4.289724 0.000000 40 H 4.764323 4.284692 4.941953 2.467359 0.000000 41 H 8.181128 8.846348 10.143818 7.368295 5.441950 42 H 10.992157 12.208840 13.901580 11.584596 9.481024 43 H 9.604297 11.088595 13.058000 11.499200 9.193509 44 H 5.524509 6.708710 8.680312 7.995935 5.790366 45 H 4.823531 5.486624 7.197575 6.331430 4.286227 46 H 5.803048 6.808354 8.363351 6.282950 3.964094 47 H 5.430711 6.943157 8.821892 7.489539 5.120580 48 H 6.718808 8.075277 9.859762 7.988787 5.621811 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375709 6.438430 6.187961 4.650317 4.327081 47 H 4.724578 6.817895 6.074929 4.769785 4.903827 48 H 3.318896 5.105519 4.706291 4.427599 4.774518 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458289533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059883821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2757 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1366 9. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 -0.000000191 0.000003407 0.000001009 2 9 0.000002062 0.000003034 0.000001354 3 9 -0.000001125 -0.000000824 -0.000000506 4 8 -0.000000605 -0.000000675 -0.000000376 5 7 0.000003220 -0.000000710 0.000000360 6 7 0.000002999 -0.000002289 0.000000043 7 7 0.000004784 -0.000001880 0.000000595 8 7 -0.000001042 0.000000618 0.000000149 9 7 -0.000003007 -0.000005462 -0.000002317 10 6 0.000003911 -0.000002975 0.000000026 11 6 0.000004122 -0.000000214 0.000000867 12 6 0.000001920 0.000000288 0.000000564 13 6 0.000000354 0.000000553 0.000000222 14 6 -0.000000636 0.000002086 0.000000452 15 6 -0.000002311 0.000002393 0.000000171 16 6 -0.000000462 0.000001899 0.000000492 17 6 -0.000000377 0.000002170 0.000000550 18 6 -0.000000882 0.000000803 -0.000000107 19 6 -0.000002480 -0.000004545 -0.000001764 20 6 -0.000001359 -0.000000558 -0.000000422 21 6 -0.000001050 -0.000000572 -0.000000578 22 6 -0.000001546 -0.000001816 -0.000000870 23 6 -0.000002217 -0.000003096 -0.000001503 24 6 -0.000002506 -0.000003079 -0.000001564 25 6 -0.000002287 -0.000001729 -0.000001007 26 6 0.000000436 0.000000843 0.000000340 27 6 -0.000000372 -0.000000100 -0.000000227 28 6 -0.000000338 0.000000069 0.000000106 29 6 0.000000539 0.000001319 0.000000471 30 6 0.000001346 0.000002327 0.000000883 31 6 0.000001145 0.000002113 0.000000977 32 1 0.000004171 -0.000004156 -0.000000284 33 1 0.000004405 0.000000688 0.000001233 34 1 -0.000000831 -0.000000765 -0.000000358 35 1 0.000000040 0.000003210 0.000000932 36 1 -0.000000295 0.000002649 0.000000668 37 1 -0.000000375 0.000000307 0.000000008 38 1 -0.000001155 -0.000001915 -0.000000773 39 1 -0.000003128 -0.000004057 -0.000001911 40 1 -0.000002399 -0.000001780 -0.000001057 41 1 -0.000001124 -0.000001034 -0.000000581 42 1 0.000000543 0.000001474 0.000000555 43 1 0.000002030 0.000003237 0.000001429 44 1 0.000002532 0.000001538 0.000001011 45 1 0.000001893 -0.000000058 0.000000480 46 1 -0.000002992 0.000001313 -0.000000286 47 1 -0.000002986 0.000003364 0.000000326 48 1 -0.000002373 0.000002589 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 Search for a local minimum. Step number 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= -2.46D-11 DEPred=-1.22D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.46425832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48182 0.51818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 0.00000 -0.00000 0.00000 0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 0.00000 -0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 -0.00000 -0.00000 2.54825 R8 2.53858 0.00000 -0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 -0.00000 0.00000 0.00000 2.56266 R12 2.48991 -0.00000 -0.00000 0.00000 0.00000 2.48991 R13 2.45874 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0.00000 0.00082 D98 -3.13378 -0.00000 0.00000 -0.00000 -0.00000 -3.13378 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13377 -0.00000 0.00000 0.00000 0.00000 3.13377 D102 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D103 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D104 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D105 0.02943 0.00000 -0.00000 -0.00000 -0.00000 0.02943 D106 -3.13406 -0.00000 -0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 -0.00000 0.00000 -0.00000 -3.11781 D108 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D111 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00391 D112 -3.13911 -0.00000 0.00000 -0.00000 -0.00000 -3.13911 D113 -3.13832 -0.00000 -0.00000 0.00000 0.00000 -3.13832 D114 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D115 0.00470 -0.00000 -0.00000 0.00000 0.00000 0.00470 D116 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 0.00000 0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 0.00000 -0.00000 -0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.728900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901353 8.099855 6.702094 2 9 0 -1.709375 11.024738 3.033172 3 9 0 2.316056 9.186777 -0.079995 4 8 0 1.179737 8.318081 4.482426 5 7 0 1.080713 11.283624 4.984208 6 7 0 2.361043 11.070249 5.349748 7 7 0 2.169854 13.016217 4.216800 8 7 0 -0.477955 7.325374 6.511305 9 7 0 3.571149 4.011292 12.033598 10 6 0 2.970066 12.136249 4.868204 11 6 0 0.988185 12.440469 4.307627 12 6 0 0.046260 10.312491 5.238148 13 6 0 0.063992 9.133627 4.235432 14 6 0 -1.255438 8.315256 4.392887 15 6 0 -1.255317 7.085041 3.484853 16 6 0 -1.424479 7.891940 5.821395 17 6 0 -2.169784 7.374162 8.069792 18 6 0 -0.875845 7.028301 7.794874 19 6 0 2.817524 4.523221 11.316909 20 6 0 0.070063 6.386975 8.713326 21 6 0 -0.202971 6.285373 10.081254 22 6 0 0.691531 5.673585 10.937464 23 6 0 1.888499 5.153220 10.435194 24 6 0 2.174747 5.253186 9.071236 25 6 0 1.270540 5.864679 8.222987 26 6 0 0.188452 9.632095 2.808212 27 6 0 1.219089 9.180644 1.990403 28 6 0 1.312086 9.638367 0.689193 29 6 0 0.412582 10.539316 0.150874 30 6 0 -0.617437 11.000288 0.958842 31 6 0 -0.707424 10.540674 2.257235 32 1 0 4.028798 12.286925 4.998427 33 1 0 0.053854 12.812389 3.921307 34 1 0 1.008406 7.866718 5.325726 35 1 0 -2.084545 8.968634 4.122038 36 1 0 -2.727053 7.230051 8.978987 37 1 0 -1.115727 6.699191 10.485766 38 1 0 0.474557 5.601398 11.993171 39 1 0 3.099645 4.850638 8.684546 40 1 0 1.485449 5.937113 7.167377 41 1 0 1.940665 8.479214 2.377254 42 1 0 0.521429 10.872229 -0.870350 43 1 0 -1.345856 11.710556 0.596869 44 1 0 -0.908398 10.830189 5.203838 45 1 0 0.195526 9.918146 6.240521 46 1 0 -0.401512 6.452382 3.719477 47 1 0 -2.168083 6.508987 3.625465 48 1 0 -1.191302 7.382884 2.439839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841150 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650789 4.215839 4.781374 0.000000 5 N 5.379996 3.414404 5.618628 3.009325 0.000000 6 N 6.192324 4.683684 5.747312 3.118037 1.348478 7 N 7.487618 4.518338 5.757467 4.808676 2.185639 8 N 2.551289 5.224853 7.397064 2.801742 4.519868 9 N 9.329231 12.572988 13.232537 9.015957 10.429908 10 C 7.357254 5.147812 5.797567 4.234679 2.076074 11 C 6.301024 3.302327 5.621475 4.130537 1.343359 12 C 3.965767 2.907141 5.890828 2.415276 1.441415 13 C 3.993291 2.857719 4.868010 1.403926 2.493365 14 C 2.843917 3.065319 5.789801 2.436822 3.823411 15 C 3.753654 3.991416 5.466273 2.906033 5.033210 16 C 1.732055 4.203543 7.105955 2.959117 4.298882 17 C 1.712432 6.237486 9.477730 4.997946 5.947306 18 C 2.538716 6.272167 8.767029 4.106246 5.462209 19 C 8.172784 11.462236 12.324352 7.987082 9.424578 20 C 3.975968 7.545819 9.497676 4.781324 6.237379 21 C 4.689599 8.625908 10.863453 6.114790 7.253292 22 C 6.060855 9.842612 11.677585 6.992797 8.189338 23 C 6.749917 10.109864 11.270385 6.778948 8.243035 24 C 6.283562 9.211701 9.961834 5.607210 7.366607 25 C 4.971299 7.901916 9.003829 4.474284 6.315907 26 C 5.201631 2.364701 3.614795 2.347822 2.873784 27 C 6.351863 3.614409 2.343058 2.637374 3.661221 28 C 7.501670 4.067615 1.342959 4.018617 4.605166 29 C 7.736382 3.611921 2.346460 4.927956 4.935737 30 C 6.827424 2.344306 3.601858 4.779091 4.378077 31 C 5.525187 1.356578 4.054270 3.667802 3.344516 32 H 8.274117 6.195318 6.191508 4.912751 3.114164 33 H 6.218842 2.663354 5.854317 4.667040 2.126339 34 H 4.151500 4.755547 5.716146 0.971719 3.434692 35 H 2.842294 2.356681 6.088510 3.347930 4.015143 36 H 2.443600 7.126572 10.551155 6.055235 6.847539 37 H 4.412086 8.637357 11.384223 6.627975 7.490562 38 H 6.755336 10.698774 12.728213 8.018038 9.043267 39 H 7.106300 9.653197 9.809857 5.776420 7.691027 40 H 4.913041 7.292632 7.985901 3.601587 5.789232 41 H 6.503329 4.498079 2.584499 2.244265 3.924339 42 H 8.760330 4.498581 2.585749 5.967349 5.895582 43 H 7.261577 2.556965 4.498578 5.743262 5.031824 44 H 3.697480 2.321897 6.404436 3.345359 2.051927 45 H 3.620758 3.891051 6.706748 2.572893 2.055823 46 H 4.226035 4.804993 5.412770 2.561888 5.209360 47 H 3.540365 4.577470 6.403787 3.900653 5.932791 48 H 4.648132 3.726063 4.680294 3.266279 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840786 6.682913 0.000000 9 N 9.796278 12.006441 7.607503 0.000000 10 C 1.318768 1.356101 6.142731 10.849842 0.000000 11 C 2.201876 1.317602 5.759337 11.722344 2.081982 12 C 2.438211 3.586493 3.289163 9.915043 3.465775 13 C 3.204473 4.416956 2.956871 9.967440 4.226275 14 C 4.645913 5.819164 2.464151 10.010020 5.716713 15 C 5.695417 6.888134 3.133922 10.287067 6.729207 16 C 4.965307 6.461591 1.301107 8.866069 6.183426 17 C 6.448883 8.093873 2.300771 7.744608 7.703616 18 C 5.726554 7.611440 1.376269 6.844332 7.031895 19 C 8.870117 11.088824 6.465763 1.159165 9.978340 20 C 6.204458 8.280984 2.455568 5.378260 7.499941 21 C 7.201136 9.237228 3.728506 4.819447 8.454395 22 C 7.945679 10.063150 4.866928 3.500989 9.153887 23 C 7.816412 10.028674 5.071022 2.586543 8.995769 24 C 6.908140 9.155884 4.228953 3.502545 8.103984 25 C 6.045051 8.246380 2.849688 4.821680 7.312697 26 C 3.639758 4.166815 4.413383 11.320062 4.272204 27 C 4.019933 4.535683 5.173059 11.537770 4.481435 28 C 4.987119 4.958794 6.515456 12.863236 5.143194 29 C 5.577336 5.074918 7.181751 13.920875 5.598582 30 C 5.306250 4.737853 6.659901 13.749201 5.426205 31 C 4.388573 4.271643 5.337407 12.510647 4.784031 32 H 2.094071 2.144407 6.871434 10.871484 1.077299 33 H 3.224688 2.146233 6.090832 12.475573 3.139757 34 H 3.477472 5.394072 1.976846 8.150307 4.720840 35 H 5.068265 5.872973 3.315121 10.915809 6.011626 36 H 7.335340 8.951973 3.340207 7.704440 8.568925 37 H 7.587671 9.486822 4.073721 5.620266 8.821128 38 H 8.809213 10.877753 5.824966 3.481229 9.984838 39 H 7.095771 9.354247 4.862769 3.484675 8.225654 40 H 5.515389 7.699871 2.492520 5.633741 6.776397 41 H 3.965588 4.901106 4.926606 10.764097 4.542950 42 H 6.489454 5.761344 8.250320 14.929337 6.365892 43 H 6.061432 5.212376 7.413746 14.637430 6.087094 44 H 3.281488 3.902384 3.765431 10.639986 4.106206 45 H 2.609651 4.194217 2.692465 8.935630 3.808058 46 H 5.622649 7.067048 2.926135 9.532343 6.707716 47 H 6.655166 7.842920 3.442541 10.482077 7.720819 48 H 5.889260 6.796278 4.133885 11.228926 6.768192 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434319 1.547732 0.000000 14 C 4.696648 2.529394 1.560583 0.000000 15 C 5.864373 3.896740 2.549638 1.529038 0.000000 16 C 5.366709 2.891767 2.504518 1.499468 2.477727 17 C 7.056495 4.643580 4.773656 3.904013 4.684177 18 C 6.702765 4.262983 4.240910 3.657028 4.327066 19 C 10.731232 8.840074 8.887357 8.883166 9.191957 20 C 7.543071 5.242814 5.253158 4.913390 5.438829 21 C 8.522842 6.303608 6.508261 6.130712 6.727512 22 C 9.478051 7.376857 7.568549 7.321243 7.830954 23 C 9.563559 7.551239 7.590094 7.509480 7.869102 24 C 8.703847 6.694744 6.549665 6.559679 6.806520 25 C 7.658380 5.494648 5.295505 5.201495 5.506283 26 C 3.282497 2.527399 1.516877 2.515965 3.004962 27 C 4.006159 3.633794 2.525196 3.555856 3.570381 28 C 4.588001 4.769670 3.793192 4.696824 4.574576 29 C 4.606983 5.105487 4.333715 5.071825 5.082255 30 C 3.983278 4.384748 3.832076 4.405577 4.702848 31 C 3.269315 3.083172 2.547180 3.132701 3.707915 32 H 3.121875 4.451569 5.123000 6.638071 7.567852 33 H 1.077284 2.825529 3.692162 4.707530 5.891259 34 H 4.685737 2.629677 1.919822 2.489250 3.020642 35 H 4.640017 2.755355 2.157844 1.089807 2.154425 36 H 7.922945 5.584494 5.823645 4.937168 5.689688 37 H 8.692418 6.476391 6.810646 6.305106 7.012928 38 H 10.300694 8.246707 8.533916 8.253619 8.808243 39 H 9.012282 7.143715 6.881410 7.027707 7.141083 40 H 7.121733 4.993708 4.564487 4.567912 4.731863 41 H 4.508336 3.890294 2.720842 3.782160 3.658524 42 H 5.430348 6.152466 5.413039 6.115312 6.038825 43 H 4.444125 5.043218 4.676256 5.093721 5.453810 44 H 2.644471 1.086535 2.182126 2.665139 4.135383 45 H 3.275134 1.087446 2.157117 2.843995 4.210124 46 H 6.175303 4.172206 2.769834 2.157074 1.088250 47 H 6.753507 4.687291 3.498993 2.164362 1.088462 48 H 5.815321 4.236117 2.804464 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222946 1.367288 0.000000 19 C 7.716446 6.598854 5.685169 0.000000 20 C 3.586340 2.530926 1.466150 4.219097 0.000000 21 C 4.713761 3.016586 2.496445 3.708829 1.398606 22 C 5.964290 4.393475 3.764014 2.446868 2.417010 23 C 6.305835 5.195899 4.257795 1.427378 2.791719 24 C 5.520771 4.937244 3.753165 2.447256 2.417287 25 C 4.140115 3.760031 2.478763 3.710125 1.397989 26 C 3.835226 6.192234 5.725317 10.266964 6.739079 27 C 4.829669 7.190745 6.535534 10.546578 7.370382 28 C 6.072750 8.468960 7.879732 11.890308 8.746477 29 C 6.522131 8.910448 8.509876 12.909589 9.522333 30 C 5.827312 8.131678 7.910422 12.690190 9.049161 31 C 4.498133 6.778726 6.559769 11.432966 7.716139 32 H 7.052049 8.484747 7.715488 10.082931 8.017572 33 H 5.477830 7.192274 7.023142 11.447407 8.015587 34 H 2.482992 4.227694 3.217146 7.095503 3.813916 35 H 2.117255 4.258447 4.326149 9.775385 5.690977 36 H 3.479250 1.076081 2.206762 6.598117 2.933464 37 H 4.824349 2.720947 2.721536 4.571226 2.155255 38 H 6.851550 5.052537 4.635228 2.666326 3.396783 39 H 6.157503 5.874775 4.619335 2.667608 3.396988 40 H 3.755089 4.029912 2.675847 4.581718 2.143747 41 H 4.850896 7.107877 6.276024 9.815101 6.929821 42 H 7.579454 9.970218 9.581975 13.932382 10.590943 43 H 6.471761 8.679157 8.599750 13.561372 9.809292 44 H 3.046477 4.663572 4.600964 9.540963 5.745958 45 H 2.627850 3.925911 3.451818 7.858105 4.312734 46 H 2.745331 4.785573 4.143131 8.473774 5.016492 47 H 2.699557 4.527756 4.395854 9.378585 5.559721 48 H 3.427598 5.714357 5.376024 10.151391 6.476072 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408604 2.782114 2.404560 1.382404 0.000000 26 C 8.015666 9.055806 9.006738 7.895928 6.684618 27 C 8.710150 9.624327 9.379912 8.153306 7.059983 28 C 10.087060 11.005982 10.743990 9.499086 8.426179 29 C 10.820692 11.836539 11.702803 10.517664 9.367354 30 C 10.277189 11.386837 11.413552 10.326491 9.094324 31 C 8.920613 10.049478 10.131263 9.093682 7.833739 32 H 8.930936 9.494512 9.221120 8.336592 7.697467 33 H 8.978466 10.029736 10.220544 9.389436 8.261685 34 H 5.155883 6.033394 5.851863 4.713783 3.531429 35 H 6.800916 8.063124 8.378449 7.512702 6.140758 36 H 2.911769 4.236146 5.266601 5.286223 4.291448 37 H 1.080740 2.126518 3.379047 3.862518 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861775 3.384608 2.137187 1.079697 41 H 8.292149 9.094453 8.717532 7.434477 6.438746 42 H 11.895446 12.902686 12.743284 11.538728 10.407953 43 H 10.986008 12.145940 12.257747 11.220837 9.958789 44 H 6.703892 7.875582 8.210828 7.454228 6.206393 45 H 5.301610 6.350086 6.570081 5.804491 4.638579 46 H 6.367065 7.341704 7.213379 6.059415 4.839706 47 H 6.751953 7.895607 8.041540 7.077685 5.777236 48 H 7.782837 8.869971 8.853377 7.735718 6.466097 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437535 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156880 5.156710 5.741504 6.295230 6.289768 33 H 3.372145 4.275012 4.701501 4.417205 3.537024 34 H 3.182256 3.590984 4.972766 5.854646 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235222 8.259367 9.530756 9.937007 9.109769 37 H 8.321517 9.153151 10.512177 11.130691 10.464703 38 H 10.034533 10.649915 12.032393 12.830700 12.332757 39 H 8.115952 8.191275 9.489119 10.602119 10.550896 40 H 5.859813 6.114940 7.462988 8.459469 8.282739 41 H 2.141287 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395895 2.140030 1.079619 2.158554 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230874 4.258355 45 H 3.444215 4.433407 5.669411 6.125093 5.452345 46 H 3.359916 3.613787 4.719061 5.486410 5.324582 47 H 3.996869 4.613470 5.525060 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216025 3.950732 31 32 33 34 35 31 C 0.000000 32 H 5.744156 0.000000 33 H 2.917082 4.151684 0.000000 34 H 4.416984 5.363592 5.229074 0.000000 35 H 2.800940 7.010854 4.403123 3.497060 0.000000 36 H 7.760224 9.330506 8.029699 5.263583 5.198599 37 H 9.090238 9.370154 9.046062 5.700971 6.825395 38 H 10.980983 10.308023 10.831914 7.061975 8.935436 39 H 9.390453 8.351596 9.764976 4.975108 8.040535 40 H 7.078909 7.175867 7.736656 2.709727 5.586507 41 H 3.358034 5.072426 4.971977 3.152419 4.414309 42 H 3.376654 6.981801 5.190647 6.903738 5.944638 43 H 2.129093 6.970855 3.771619 6.532973 4.526657 44 H 2.967606 5.151716 2.549497 3.531451 2.453365 45 H 4.131517 4.674172 3.711531 2.388719 3.253962 46 H 4.352684 7.436750 6.379480 2.562860 3.053879 47 H 4.501119 8.583176 6.690097 3.850246 2.510662 48 H 3.199862 7.605618 5.764085 3.660759 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.269046 0.000000 38 H 4.689150 2.450800 0.000000 39 H 6.300691 4.942763 4.289724 0.000000 40 H 4.764325 4.284692 4.941953 2.467359 0.000000 41 H 8.181129 8.846354 10.143824 7.368292 5.441946 42 H 10.992158 12.208845 13.901584 11.584593 9.481021 43 H 9.604298 11.088599 13.058002 11.499195 9.193503 44 H 5.524512 6.708717 8.680314 7.995922 5.790352 45 H 4.823538 5.486635 7.197580 6.331414 4.286209 46 H 5.803047 6.808355 8.363354 6.282962 3.964107 47 H 5.430706 6.943152 8.821891 7.489551 5.120593 48 H 6.718805 8.075277 9.859764 7.988796 5.621820 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651217 6.240347 4.710688 0.000000 45 H 4.476703 7.181990 6.118775 1.767818 0.000000 46 H 3.375708 6.438429 6.187960 4.650317 4.327082 47 H 4.724578 6.817896 6.074930 4.769785 4.903828 48 H 3.318897 5.105519 4.706290 4.427599 4.774519 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390748 0.0703793 0.0657029 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458016977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059611273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2753 2637. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 0.000003484 0.000001076 2 9 0.000002043 0.000003024 0.000001365 3 9 -0.000001183 -0.000000794 -0.000000455 4 8 -0.000000538 -0.000000676 -0.000000384 5 7 0.000003009 -0.000000769 0.000000446 6 7 0.000003203 -0.000002343 0.000000085 7 7 0.000004738 -0.000002044 0.000000689 8 7 -0.000001031 0.000000524 0.000000346 9 7 -0.000002933 -0.000005523 -0.000002257 10 6 0.000003823 -0.000002794 -0.000000040 11 6 0.000004327 -0.000000067 0.000000664 12 6 0.000001923 0.000000259 0.000000569 13 6 0.000000348 0.000000483 0.000000296 14 6 -0.000000601 0.000002123 0.000000333 15 6 -0.000002332 0.000002382 0.000000164 16 6 -0.000000413 0.000001844 0.000000542 17 6 -0.000000302 0.000002144 0.000000566 18 6 -0.000000826 0.000000853 -0.000000288 19 6 -0.000002691 -0.000004395 -0.000001946 20 6 -0.000001396 -0.000000558 -0.000000379 21 6 -0.000001038 -0.000000533 -0.000000647 22 6 -0.000001528 -0.000001799 -0.000000878 23 6 -0.000002091 -0.000003183 -0.000001407 24 6 -0.000002545 -0.000003099 -0.000001554 25 6 -0.000002324 -0.000001737 -0.000001004 26 6 0.000000476 0.000000808 0.000000366 27 6 -0.000000293 -0.000000134 -0.000000281 28 6 -0.000000288 0.000000060 0.000000042 29 6 0.000000555 0.000001301 0.000000492 30 6 0.000001359 0.000002328 0.000000839 31 6 0.000001026 0.000002214 0.000000949 32 1 0.000004142 -0.000004180 -0.000000261 33 1 0.000004384 0.000000687 0.000001230 34 1 -0.000000865 -0.000000766 -0.000000361 35 1 0.000000005 0.000003234 0.000000922 36 1 -0.000000287 0.000002651 0.000000646 37 1 -0.000000337 0.000000328 0.000000019 38 1 -0.000001146 -0.000001890 -0.000000762 39 1 -0.000003146 -0.000004080 -0.000001918 40 1 -0.000002408 -0.000001810 -0.000001031 41 1 -0.000001133 -0.000001023 -0.000000558 42 1 0.000000545 0.000001469 0.000000560 43 1 0.000002024 0.000003229 0.000001436 44 1 0.000002476 0.000001563 0.000001006 45 1 0.000001900 -0.000000079 0.000000503 46 1 -0.000002972 0.000001311 -0.000000275 47 1 -0.000002981 0.000003382 0.000000333 48 1 -0.000002361 0.000002591 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005523 RMS 0.000001877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000061 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= 3.96D-11 DEPred=-6.73D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.36250435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69168201D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 0.00000 0.00000 0.00000 0.00000 3.27311 R2 3.23603 -0.00000 0.00000 0.00000 0.00000 3.23603 R3 2.56356 0.00000 0.00000 0.00000 0.00000 2.56356 R4 2.53782 -0.00000 0.00000 -0.00000 -0.00000 2.53782 R5 2.65304 -0.00000 0.00000 0.00000 0.00000 2.65304 R6 1.83628 0.00000 0.00000 0.00000 0.00000 1.83628 R7 2.54825 0.00000 0.00000 0.00000 0.00000 2.54826 R8 2.53858 0.00000 0.00000 0.00000 0.00000 2.53858 R9 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 -0.00000 0.00000 -0.00000 -0.00000 2.56266 R12 2.48991 -0.00000 0.00000 -0.00000 -0.00000 2.48991 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60077 -0.00000 0.00000 -0.00000 -0.00000 2.60077 R15 2.19050 0.00000 0.00000 0.00000 0.00000 2.19050 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03577 0.00000 0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 -0.00000 -0.00000 2.92479 R19 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R20 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R21 2.94908 -0.00000 0.00000 0.00000 0.00000 2.94908 R22 2.86648 0.00000 0.00000 0.00000 0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 -0.00000 2.88946 R24 2.83358 0.00000 0.00000 0.00000 0.00000 2.83358 R25 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R26 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R27 2.05690 0.00000 0.00000 -0.00000 -0.00000 2.05690 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58380 -0.00000 0.00000 -0.00000 -0.00000 2.58380 R30 2.03350 -0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69735 -0.00000 0.00000 -0.00000 -0.00000 2.69735 R33 2.64298 -0.00000 0.00000 -0.00000 -0.00000 2.64298 R34 2.64182 -0.00000 0.00000 -0.00000 -0.00000 2.64182 R35 2.60995 0.00000 0.00000 0.00000 0.00000 2.60995 R36 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R37 2.64277 0.00000 0.00000 0.00000 0.00000 2.64277 R38 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R39 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R40 2.61237 0.00000 0.00000 -0.00000 -0.00000 2.61237 R41 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 R42 2.04033 -0.00000 0.00000 0.00000 0.00000 2.04033 R43 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R44 2.62644 0.00000 0.00000 0.00000 0.00000 2.62644 R45 2.61255 -0.00000 0.00000 0.00000 0.00000 2.61255 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61207 0.00000 0.00000 -0.00000 -0.00000 2.61207 R48 2.62274 0.00000 0.00000 0.00000 0.00000 2.62274 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R51 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 A1 1.56176 -0.00000 0.00000 -0.00000 -0.00000 1.56176 A2 1.85708 -0.00000 0.00000 0.00000 0.00000 1.85708 A3 1.91579 -0.00000 0.00000 -0.00000 -0.00000 1.91579 A4 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A5 2.23889 -0.00000 0.00000 -0.00000 -0.00000 2.23889 A6 1.78399 -0.00000 0.00000 -0.00000 -0.00000 1.78399 A7 1.78498 0.00000 0.00000 0.00000 0.00000 1.78498 A8 1.95866 -0.00000 0.00000 -0.00000 -0.00000 1.95866 A9 2.01242 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A11 2.14983 -0.00000 0.00000 0.00000 0.00000 2.14984 A12 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A13 2.13845 -0.00000 0.00000 0.00000 0.00000 2.13845 A14 2.21711 0.00000 0.00000 -0.00000 -0.00000 2.21711 A15 1.97230 0.00000 0.00000 0.00000 0.00000 1.97230 A16 1.87967 -0.00000 0.00000 0.00000 0.00000 1.87967 A17 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A18 1.93106 -0.00000 0.00000 0.00000 0.00000 1.93106 A19 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A20 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A21 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A22 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A23 1.86630 -0.00000 0.00000 0.00000 0.00000 1.86630 A24 1.90114 -0.00000 0.00000 -0.00000 -0.00000 1.90114 A25 1.93929 -0.00000 0.00000 0.00000 0.00000 1.93929 A26 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A27 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A28 1.91716 -0.00000 0.00000 -0.00000 -0.00000 1.91716 A29 1.87942 -0.00000 0.00000 0.00000 0.00000 1.87942 A30 1.91625 0.00000 0.00000 0.00000 0.00000 1.91625 A31 1.91223 -0.00000 0.00000 0.00000 0.00000 1.91223 A32 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A33 1.91746 -0.00000 0.00000 -0.00000 -0.00000 1.91746 A34 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A35 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A36 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A37 1.89643 0.00000 0.00000 -0.00000 -0.00000 1.89643 A38 1.89457 0.00000 0.00000 0.00000 0.00000 1.89458 A39 1.98554 0.00000 0.00000 0.00000 0.00000 1.98554 A40 2.14915 -0.00000 0.00000 0.00000 0.00000 2.14915 A41 2.14847 0.00000 0.00000 -0.00000 -0.00000 2.14847 A42 1.92933 0.00000 0.00000 -0.00000 -0.00000 1.92933 A43 2.10637 -0.00000 0.00000 0.00000 0.00000 2.10637 A44 2.24733 -0.00000 0.00000 -0.00000 -0.00000 2.24733 A45 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A46 2.08534 0.00000 0.00000 -0.00000 -0.00000 2.08534 A47 2.20837 -0.00000 0.00000 -0.00000 -0.00000 2.20837 A48 2.11592 0.00000 0.00000 0.00000 0.00000 2.11592 A49 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A50 2.07550 0.00000 0.00000 0.00000 0.00000 2.07550 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09802 A53 2.07666 -0.00000 0.00000 0.00000 0.00000 2.07666 A54 2.09036 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A55 2.10064 0.00000 0.00000 0.00000 0.00000 2.10064 A56 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A59 2.09360 -0.00000 0.00000 0.00000 0.00000 2.09360 A60 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A61 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A62 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A63 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A64 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A65 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09370 A66 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A67 2.13522 0.00000 0.00000 0.00000 0.00000 2.13522 A68 2.04507 0.00000 0.00000 0.00000 0.00000 2.04507 A69 2.08950 0.00000 0.00000 -0.00000 -0.00000 2.08950 A70 2.08990 -0.00000 0.00000 -0.00000 -0.00000 2.08990 A71 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A72 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A73 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A74 2.13955 0.00000 0.00000 -0.00000 -0.00000 2.13955 A75 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 A76 2.09875 -0.00000 0.00000 -0.00000 -0.00000 2.09875 A77 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A78 2.07762 0.00000 0.00000 -0.00000 -0.00000 2.07762 A79 2.12226 0.00000 0.00000 0.00000 0.00000 2.12226 A80 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A81 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A82 2.05712 0.00000 0.00000 0.00000 0.00000 2.05712 A83 2.15145 -0.00000 0.00000 -0.00000 -0.00000 2.15145 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14218 -0.00000 0.00000 0.00000 0.00000 3.14218 D1 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D2 3.13358 0.00000 0.00000 0.00001 0.00001 3.13359 D3 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D4 -3.11885 -0.00000 0.00000 0.00000 0.00000 -3.11884 D5 1.22532 -0.00000 0.00000 0.00001 0.00001 1.22532 D6 -0.87093 0.00000 0.00000 0.00001 0.00001 -0.87092 D7 -2.95283 -0.00000 0.00000 0.00001 0.00001 -2.95282 D8 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D9 3.07647 0.00000 0.00000 0.00000 0.00000 3.07648 D10 -0.00828 0.00000 0.00000 -0.00000 -0.00000 -0.00828 D11 -3.13821 -0.00000 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0.00000 -0.00000 -0.00000 -0.01127 D103 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D104 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D105 0.02943 -0.00000 0.00000 0.00000 0.00000 0.02944 D106 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D107 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D108 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D109 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D110 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D113 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D114 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D115 0.00470 0.00000 0.00000 -0.00000 -0.00000 0.00470 D116 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D117 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D118 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D119 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 -0.00000 3.12171 D122 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 -0.00000 -0.00000 -0.01646 D124 -3.13635 -0.00000 0.00000 0.00000 0.00000 -3.13635 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.937411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099884 6.702104 2 9 0 -1.709385 11.024725 3.033159 3 9 0 2.316076 9.186785 -0.079983 4 8 0 1.179743 8.318096 4.482436 5 7 0 1.080694 11.283638 4.984210 6 7 0 2.361022 11.070277 5.349767 7 7 0 2.169830 13.016233 4.216799 8 7 0 -0.477954 7.325368 6.511303 9 7 0 3.571138 4.011250 12.033580 10 6 0 2.970042 12.136278 4.868222 11 6 0 0.988166 12.440476 4.307616 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255298 7.085032 3.484858 16 6 0 -1.424475 7.891941 5.821396 17 6 0 -2.169771 7.374189 8.069802 18 6 0 -0.875839 7.028309 7.794876 19 6 0 2.817516 4.523188 11.316896 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285412 10.081260 22 6 0 0.691554 5.673615 10.937467 23 6 0 1.888495 5.153198 10.435185 24 6 0 2.174720 5.253123 9.071219 25 6 0 1.270516 5.864628 8.222973 26 6 0 0.188455 9.632096 2.808213 27 6 0 1.219099 9.180650 1.990410 28 6 0 1.312099 9.638370 0.689199 29 6 0 0.412590 10.539310 0.150873 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707426 10.540666 2.257228 32 1 0 4.028770 12.286964 4.998457 33 1 0 0.053836 12.812384 3.921281 34 1 0 1.008407 7.866728 5.325733 35 1 0 -2.084543 8.968622 4.122031 36 1 0 -2.727035 7.230089 8.979001 37 1 0 -1.115678 6.699272 10.485781 38 1 0 0.474599 5.601459 11.993180 39 1 0 3.099597 4.850536 8.684520 40 1 0 1.485406 5.937031 7.167358 41 1 0 1.940679 8.479228 2.377268 42 1 0 0.521439 10.872220 -0.870352 43 1 0 -1.345860 11.710537 0.596855 44 1 0 -0.908416 10.830189 5.203830 45 1 0 0.195510 9.918157 6.240521 46 1 0 -0.401490 6.452381 3.719491 47 1 0 -2.168060 6.508974 3.625468 48 1 0 -1.191277 7.382871 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841136 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215840 4.781374 0.000000 5 N 5.379966 3.414407 5.618630 3.009323 0.000000 6 N 6.192293 4.683691 5.747324 3.118041 1.348479 7 N 7.487588 4.518342 5.757464 4.808672 2.185639 8 N 2.551290 5.224859 7.397062 2.801743 4.519878 9 N 9.329230 12.573000 13.232527 9.015957 10.429936 10 C 7.357222 5.147819 5.797578 4.234680 2.076074 11 C 6.300996 3.302328 5.621465 4.130530 1.343360 12 C 3.965740 2.907142 5.890828 2.415276 1.441415 13 C 3.993280 2.857720 4.868010 1.403926 2.493365 14 C 2.843919 3.065318 5.789802 2.436823 3.823411 15 C 3.753672 3.991416 5.466275 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959116 4.298879 17 C 1.712432 6.237478 9.477727 4.997939 5.947284 18 C 2.538715 6.272167 8.767025 4.106242 5.462205 19 C 8.172783 11.462248 12.324343 7.987082 9.424604 20 C 3.975968 7.545824 9.497671 4.781321 6.237386 21 C 4.689599 8.625901 10.863438 6.114773 7.253269 22 C 6.060855 9.842609 11.677569 6.992784 8.189326 23 C 6.749916 10.109874 11.270377 6.778947 8.243056 24 C 6.283560 9.211722 9.961835 5.607224 7.366657 25 C 4.971297 7.901936 9.003833 4.474300 6.315955 26 C 5.201624 2.364701 3.614795 2.347823 2.873785 27 C 6.351860 3.614410 2.343058 2.637374 3.661222 28 C 7.501668 4.067615 1.342959 4.018618 4.605167 29 C 7.736378 3.611922 2.346460 4.927957 4.935740 30 C 6.827418 2.344307 3.601858 4.779092 4.378080 31 C 5.525178 1.356578 4.054270 3.667803 3.344520 32 H 8.274084 6.195326 6.191525 4.912754 3.114164 33 H 6.218817 2.663350 5.854298 4.667032 2.126340 34 H 4.151491 4.755548 5.716145 0.971719 3.434696 35 H 2.842295 2.356680 6.088510 3.347931 4.015143 36 H 2.443601 7.126563 10.551152 6.055226 6.847512 37 H 4.412087 8.637337 11.384200 6.627947 7.490510 38 H 6.755337 10.698765 12.728192 8.018018 9.043239 39 H 7.106298 9.653227 9.809866 5.776445 7.691103 40 H 4.913037 7.292662 7.985916 3.601625 5.789312 41 H 6.503326 4.498079 2.584500 2.244265 3.924338 42 H 8.760328 4.498581 2.585748 5.967349 5.895585 43 H 7.261570 2.556965 4.498578 5.743263 5.031828 44 H 3.697450 2.321897 6.404435 3.345359 2.051927 45 H 3.620725 3.891052 6.706749 2.572892 2.055823 46 H 4.226050 4.804994 5.412775 2.561889 5.209360 47 H 3.540394 4.577469 6.403789 3.900654 5.932790 48 H 4.648149 3.726065 4.680294 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840795 6.682922 0.000000 9 N 9.796306 12.006475 7.607501 0.000000 10 C 1.318768 1.356101 6.142739 10.849874 0.000000 11 C 2.201876 1.317602 5.759347 11.722377 2.081982 12 C 2.438211 3.586493 3.289174 9.915066 3.465775 13 C 3.204477 4.416954 2.956874 9.967445 4.226278 14 C 4.645915 5.819163 2.464149 10.010016 5.716714 15 C 5.695421 6.888133 3.133910 10.287044 6.729210 16 C 4.965303 6.461588 1.301107 8.866067 6.183422 17 C 6.448855 8.093851 2.300771 7.744607 7.703589 18 C 5.726546 7.611436 1.376269 6.844331 7.031888 19 C 8.870141 11.088854 6.465761 1.159165 9.978367 20 C 6.204460 8.280991 2.455566 5.378259 7.499945 21 C 7.201103 9.237202 3.728503 4.819447 8.454362 22 C 7.945657 10.063136 4.866925 3.500990 9.153865 23 C 7.816430 10.028698 5.071021 2.586543 8.995790 24 C 6.908197 9.155942 4.228953 3.502545 8.104045 25 C 6.045105 8.246432 2.849688 4.821680 7.312752 26 C 3.639767 4.166814 4.413386 11.320065 4.272211 27 C 4.019944 4.535679 5.173059 11.537767 4.481443 28 C 4.987132 4.958792 6.515455 12.863231 5.143204 29 C 5.577348 5.074918 7.181752 13.920874 5.598593 30 C 5.306261 4.737855 6.659904 13.749206 5.426215 31 C 4.388583 4.271645 5.337411 12.510654 4.784040 32 H 2.094071 2.144406 6.871441 10.871515 1.077299 33 H 3.224689 2.146233 6.090843 12.475607 3.139757 34 H 3.477480 5.394074 1.976845 8.150308 4.720846 35 H 5.068268 5.872974 3.315123 10.915809 6.011628 36 H 7.335306 8.951944 3.340206 7.704438 8.568890 37 H 7.587606 9.486763 4.073716 5.620267 8.821060 38 H 8.809171 10.877719 5.824963 3.481229 9.984795 39 H 7.095861 9.354336 4.862770 3.484675 8.225750 40 H 5.515483 7.699956 2.492523 5.633741 6.776491 41 H 3.965598 4.901101 4.926604 10.764089 4.542956 42 H 6.489466 5.761344 8.250320 14.929335 6.365903 43 H 6.061442 5.212381 7.413749 14.637438 6.087104 44 H 3.281488 3.902385 3.765443 10.640011 4.106206 45 H 2.609649 4.194218 2.692478 8.935657 3.808056 46 H 5.622654 7.067047 2.926118 9.532313 6.707719 47 H 6.655169 7.842919 3.442529 10.482050 7.720821 48 H 5.889265 6.796277 4.133875 11.228901 6.768196 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529393 1.560584 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056477 4.643562 4.773648 3.904013 4.684185 18 C 6.702764 4.262981 4.240907 3.657027 4.327062 19 C 10.731262 8.840094 8.887362 8.883162 9.191936 20 C 7.543080 5.242821 5.253158 4.913388 5.438818 21 C 8.522823 6.303592 6.508248 6.130707 6.727508 22 C 9.478043 7.376850 7.568540 7.321238 7.830946 23 C 9.563583 7.551257 7.590097 7.509476 7.869083 24 C 8.703899 6.694783 6.549682 6.559677 6.806492 25 C 7.658428 5.494687 5.295523 5.201494 5.506257 26 C 3.282490 2.527400 1.516877 2.515965 3.004963 27 C 4.006149 3.633794 2.525196 3.555857 3.570382 28 C 4.587991 4.769670 3.793193 4.696825 4.574578 29 C 4.606976 5.105488 4.333715 5.071825 5.082257 30 C 3.983274 4.384749 3.832077 4.405577 4.702850 31 C 3.269312 3.083173 2.547181 3.132701 3.707916 32 H 3.121875 4.451569 5.123004 6.638073 7.567856 33 H 1.077285 2.825529 3.692155 4.707525 5.891252 34 H 4.685738 2.629681 1.919823 2.489247 3.020634 35 H 4.640016 2.755355 2.157845 1.089807 2.154426 36 H 7.922922 5.584472 5.823636 4.937169 5.689698 37 H 8.692370 6.476352 6.810621 6.305099 7.012933 38 H 10.300670 8.246688 8.533901 8.253614 8.808239 39 H 9.012359 7.143772 6.881437 7.027706 7.141048 40 H 7.121809 4.993772 4.564521 4.567912 4.731825 41 H 4.508326 3.890294 2.720842 3.782161 3.658525 42 H 5.430341 6.152467 5.413039 6.115312 6.038827 43 H 4.444123 5.043219 4.676257 5.093721 5.453811 44 H 2.644474 1.086536 2.182126 2.665138 4.135383 45 H 3.275136 1.087447 2.157116 2.843993 4.210121 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687290 3.498993 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716444 6.598853 5.685168 0.000000 20 C 3.586339 2.530925 1.466149 4.219096 0.000000 21 C 4.713758 3.016588 2.496445 3.708829 1.398606 22 C 5.964288 4.393476 3.764013 2.446869 2.417010 23 C 6.305833 5.195898 4.257795 1.427378 2.791718 24 C 5.520771 4.937241 3.753164 2.447256 2.417286 25 C 4.140115 3.760028 2.478762 3.710125 1.397988 26 C 3.835225 6.192228 5.725315 10.266966 6.739078 27 C 4.829669 7.190740 6.535531 10.546575 7.370379 28 C 6.072750 8.468957 7.879729 11.890303 8.746474 29 C 6.522131 8.910444 8.509874 12.909588 9.522331 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498132 6.778720 6.559768 11.432972 7.716141 32 H 7.052045 8.484717 7.715478 10.082958 8.017573 33 H 5.477828 7.192261 7.023144 11.447438 8.015600 34 H 2.482989 4.227686 3.217141 7.095503 3.813913 35 H 2.117256 4.258448 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206761 6.598115 2.933462 37 H 4.824345 2.720951 2.721536 4.571227 2.155254 38 H 6.851548 5.052539 4.635228 2.666326 3.396783 39 H 6.157503 5.874771 4.619334 2.667607 3.396988 40 H 3.755089 4.029907 2.675845 4.581718 2.143747 41 H 4.850895 7.107873 6.276019 9.815093 6.929815 42 H 7.579454 9.970215 9.581973 13.932380 10.590941 43 H 6.471760 8.679152 8.599749 13.561378 9.809294 44 H 3.046475 4.663556 4.600965 9.540986 5.745967 45 H 2.627845 3.925888 3.451815 7.858130 4.312743 46 H 2.745330 4.785578 4.143123 8.473745 5.016475 47 H 2.699559 4.527771 4.395851 9.378560 5.559710 48 H 3.427599 5.714365 5.376020 10.151369 6.476061 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015653 9.055796 9.006740 7.895941 6.684632 27 C 8.710136 9.624314 9.379909 8.153314 7.059992 28 C 10.087046 11.005968 10.743986 9.499092 8.426186 29 C 10.820680 11.836529 11.702802 10.517673 9.367363 30 C 10.277179 11.386829 11.413555 10.326504 9.094337 31 C 8.920603 10.049471 10.131268 9.093698 7.833754 32 H 8.930897 9.494485 9.221140 8.336655 7.697524 33 H 8.978454 10.029734 10.220570 9.389485 8.261730 34 H 5.155867 6.033381 5.851863 4.713796 3.531445 35 H 6.800915 8.063123 8.378449 7.512704 6.140760 36 H 2.911773 4.236148 5.266599 5.286218 4.291443 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292132 9.094437 8.717525 7.434481 6.438752 42 H 11.895434 12.902675 12.743282 11.538735 10.407962 43 H 10.985999 12.145935 12.257752 11.220852 9.958803 44 H 6.703881 7.875580 8.210848 7.454266 6.206430 45 H 5.301592 6.350078 6.570102 5.804538 4.638627 46 H 6.367057 7.341689 7.213352 6.059378 4.839671 47 H 6.751956 7.895603 8.041518 7.077648 5.777201 48 H 7.782832 8.869961 8.853357 7.735690 6.466072 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156890 5.156722 5.741520 6.295246 6.289782 33 H 3.372132 4.274996 4.701483 4.417187 3.537009 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235216 8.259362 9.530752 9.937003 9.109763 37 H 8.321494 9.153127 10.512155 11.130669 10.464683 38 H 10.034517 10.649897 12.032375 12.830684 12.332743 39 H 8.115975 8.191292 9.489134 10.602136 10.550918 40 H 5.859840 6.114963 7.463007 8.459489 8.282763 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444216 4.433407 5.669412 6.125093 5.452346 46 H 3.359918 3.613791 4.719066 5.486415 5.324585 47 H 3.996869 4.613471 5.525061 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744167 0.000000 33 H 2.917070 4.151683 0.000000 34 H 4.416985 5.363599 5.229073 0.000000 35 H 2.800939 7.010857 4.403120 3.497058 0.000000 36 H 7.760217 9.330468 8.029682 5.263574 5.198601 37 H 9.090217 9.370079 9.046024 5.700946 6.825391 38 H 10.980970 10.307971 10.831899 7.061957 8.935434 39 H 9.390478 8.351700 9.765046 4.975132 8.040538 40 H 7.078936 7.175966 7.736723 2.709767 5.586511 41 H 3.358035 5.072436 4.971960 3.152418 4.414309 42 H 3.376654 6.981818 5.190629 6.903738 5.944637 43 H 2.129093 6.970869 3.771607 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453364 45 H 4.131517 4.674169 3.711535 2.388724 3.253961 46 H 4.352687 7.436755 6.379473 2.562850 3.053879 47 H 4.501119 8.583180 6.690090 3.850239 2.510662 48 H 3.199864 7.605625 5.764076 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764317 4.284692 4.941954 2.467360 0.000000 41 H 8.181124 8.846330 10.143802 7.368306 5.441967 42 H 10.992154 12.208824 13.901567 11.584609 9.481039 43 H 9.604292 11.088580 13.057991 11.499219 9.193527 44 H 5.524493 6.708684 8.680301 7.995976 5.790408 45 H 4.823510 5.486589 7.197559 6.331480 4.286284 46 H 5.803054 6.808355 8.363345 6.282916 3.964057 47 H 5.430725 6.943170 8.821895 7.489502 5.120539 48 H 6.718815 8.075279 9.859758 7.988761 5.621786 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710689 0.000000 45 H 4.476702 7.181990 6.118776 1.767818 0.000000 46 H 3.375712 6.438434 6.187964 4.650317 4.327079 47 H 4.724579 6.817897 6.074930 4.769784 4.903825 48 H 3.318895 5.105521 4.706293 4.427599 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703792 0.0657030 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2458375834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2059970084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10533.chk" B after Tr= -0.000001 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2903. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2226 1323. Error on total polarization charges = 0.00853 SCF Done: E(RPW6B95D3) = -1797.55508878 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 0.000000169 0.000003252 0.000000842 2 9 0.000002102 0.000003010 0.000001329 3 9 -0.000000970 -0.000000890 -0.000000616 4 8 -0.000000741 -0.000000669 -0.000000363 5 7 0.000003348 -0.000000697 0.000000196 6 7 0.000002527 -0.000002164 0.000000058 7 7 0.000004951 -0.000001550 0.000000336 8 7 -0.000001237 0.000000874 -0.000000402 9 7 -0.000003065 -0.000005416 -0.000002352 10 6 0.000004155 -0.000003201 0.000000103 11 6 0.000003818 -0.000000550 0.000001351 12 6 0.000001981 0.000000362 0.000000545 13 6 0.000000325 0.000000785 0.000000052 14 6 -0.000000769 0.000002021 0.000000667 15 6 -0.000002287 0.000002392 0.000000192 16 6 -0.000000504 0.000002052 0.000000184 17 6 -0.000000595 0.000002267 0.000000597 18 6 -0.000000998 0.000000695 0.000000244 19 6 -0.000002518 -0.000004521 -0.000001834 20 6 -0.000001278 -0.000000575 -0.000000563 21 6 -0.000000985 -0.000000696 -0.000000218 22 6 -0.000001195 -0.000002004 -0.000000871 23 6 -0.000002415 -0.000002992 -0.000001520 24 6 -0.000002484 -0.000003133 -0.000001264 25 6 -0.000002078 -0.000001804 -0.000001005 26 6 0.000000209 0.000000980 0.000000332 27 6 -0.000000584 0.000000002 -0.000000058 28 6 -0.000000505 0.000000201 0.000000129 29 6 0.000000456 0.000001351 0.000000499 30 6 0.000001389 0.000002227 0.000001019 31 6 0.000001541 0.000001828 0.000000978 32 1 0.000004262 -0.000004106 -0.000000296 33 1 0.000004430 0.000000661 0.000001212 34 1 -0.000000697 -0.000000802 -0.000000356 35 1 0.000000134 0.000003108 0.000000999 36 1 -0.000000326 0.000002643 0.000000758 37 1 -0.000000491 0.000000359 0.000000020 38 1 -0.000001153 -0.000001899 -0.000000916 39 1 -0.000003198 -0.000004015 -0.000001906 40 1 -0.000002409 -0.000001747 -0.000001150 41 1 -0.000001056 -0.000001095 -0.000000592 42 1 0.000000544 0.000001464 0.000000575 43 1 0.000002042 0.000003243 0.000001400 44 1 0.000002691 0.000001479 0.000001034 45 1 0.000001874 0.000000045 0.000000356 46 1 -0.000003043 0.000001307 -0.000000320 47 1 -0.000002978 0.000003335 0.000000297 48 1 -0.000002392 0.000002582 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005416 RMS 0.000001878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000089 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= 2.46D-11 DEPred=-9.94D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00169 0.00236 0.00310 0.00367 0.00683 Eigenvalues --- 0.00916 0.01176 0.01427 0.01692 0.01800 Eigenvalues --- 0.01847 0.01889 0.01943 0.02117 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02245 Eigenvalues --- 0.02253 0.02263 0.02270 0.02281 0.02295 Eigenvalues --- 0.02310 0.02312 0.02325 0.02403 0.02518 Eigenvalues --- 0.02671 0.02717 0.03782 0.03860 0.04606 Eigenvalues --- 0.05017 0.05135 0.05416 0.05477 0.05559 Eigenvalues --- 0.05710 0.05844 0.06092 0.06544 0.06941 Eigenvalues --- 0.07844 0.08210 0.08226 0.09672 0.12942 Eigenvalues --- 0.14902 0.15563 0.15920 0.15934 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16037 Eigenvalues --- 0.16059 0.16124 0.16216 0.16700 0.17566 Eigenvalues --- 0.19087 0.19430 0.21804 0.22049 0.22306 Eigenvalues --- 0.22910 0.22944 0.23410 0.23872 0.24340 Eigenvalues --- 0.24668 0.24911 0.25006 0.25014 0.25149 Eigenvalues --- 0.25469 0.25764 0.26060 0.26659 0.27672 Eigenvalues --- 0.29583 0.30425 0.30800 0.31789 0.32519 Eigenvalues --- 0.33779 0.34639 0.34896 0.34983 0.35062 Eigenvalues --- 0.35198 0.35307 0.35391 0.35868 0.35952 Eigenvalues --- 0.35995 0.36020 0.36048 0.36088 0.36222 Eigenvalues --- 0.36477 0.36521 0.36777 0.37367 0.38777 Eigenvalues --- 0.39445 0.40925 0.41762 0.42888 0.43337 Eigenvalues --- 0.43660 0.44122 0.46156 0.46275 0.47172 Eigenvalues --- 0.47304 0.47522 0.48149 0.48305 0.48692 Eigenvalues --- 0.49044 0.49997 0.50801 0.52109 0.53041 Eigenvalues --- 0.53618 0.54025 0.55150 0.56120 0.60904 Eigenvalues --- 0.64161 0.68556 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.16558920D-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: 0.24549 0.75451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27311 -0.00000 -0.00000 0.00000 0.00000 3.27311 R2 3.23603 0.00000 -0.00000 0.00000 -0.00000 3.23603 R3 2.56356 -0.00000 -0.00000 0.00000 -0.00000 2.56356 R4 2.53782 0.00000 0.00000 -0.00000 0.00000 2.53782 R5 2.65304 -0.00000 -0.00000 -0.00000 -0.00000 2.65304 R6 1.83628 0.00000 -0.00000 0.00000 -0.00000 1.83628 R7 2.54826 -0.00000 -0.00000 0.00000 -0.00000 2.54825 R8 2.53858 -0.00000 -0.00000 0.00000 -0.00000 2.53858 R9 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R10 2.49211 -0.00000 0.00000 -0.00000 -0.00000 2.49211 R11 2.56266 0.00000 0.00000 -0.00000 0.00000 2.56266 R12 2.48991 0.00000 0.00000 -0.00000 0.00000 2.48991 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60077 0.00000 0.00000 -0.00000 0.00000 2.60077 R15 2.19050 -0.00000 -0.00000 0.00000 -0.00000 2.19050 R16 2.03580 0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03577 -0.00000 -0.00000 0.00000 0.00000 2.03577 R18 2.92479 0.00000 0.00000 0.00000 0.00000 2.92479 R19 2.05325 -0.00000 -0.00000 0.00000 -0.00000 2.05325 R20 2.05498 -0.00000 -0.00000 0.00000 -0.00000 2.05498 R21 2.94908 0.00000 -0.00000 0.00000 -0.00000 2.94908 R22 2.86648 -0.00000 -0.00000 0.00000 -0.00000 2.86648 R23 2.88946 -0.00000 0.00000 -0.00000 0.00000 2.88946 R24 2.83358 -0.00000 -0.00000 0.00000 -0.00000 2.83358 R25 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R26 2.05649 -0.00000 -0.00000 0.00000 -0.00000 2.05649 R27 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58380 0.00000 0.00000 -0.00000 0.00000 2.58380 R30 2.03350 0.00000 0.00000 -0.00000 -0.00000 2.03350 R31 2.77062 0.00000 0.00000 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0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D116 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D117 -0.00499 -0.00000 -0.00000 0.00000 -0.00000 -0.00499 D118 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D119 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12171 -0.00000 0.00000 -0.00000 0.00000 3.12171 D122 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D123 -0.01646 -0.00000 0.00000 0.00000 0.00000 -0.01646 D124 -3.13635 0.00000 -0.00000 -0.00000 -0.00000 -3.13635 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 0.000023 0.000004 NO Predicted change in Energy=-3.151196D-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) 1.7321 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7124 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3566 -DE/DX = 0.0 ! ! R4 R(3,28) 1.343 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4039 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9717 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3434 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4414 -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) 1.3176 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3011 -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) 1.5477 -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) 1.5606 -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) 1.0885 -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) 1.4274 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3986 -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) 89.4825 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.4026 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7665 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8051 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.279 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2153 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2717 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2227 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3035 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5183 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1765 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.441 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.524 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0311 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.0047 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.697 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.9509 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6415 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6265 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8138 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7298 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4596 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9309 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9273 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1132 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6716 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2189 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.845 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6829 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7933 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5626 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6785 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8626 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4275 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4863 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.808 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6577 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5511 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7629 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.1371 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0982 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5422 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6862 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7627 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9866 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4814 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.53 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2335 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.849 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9175 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8026 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.208 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9841 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7689 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3575 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8721 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9633 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0818 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9547 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7774 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8784 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.344 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7781 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2605 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9602 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4859 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3393 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.174 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7194 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7425 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5379 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5571 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8559 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5869 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2111 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2496 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5385 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.039 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5965 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3642 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8552 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8645 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2689 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9527 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0335 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0142 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5413 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3117 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.6967 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.2055 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.9005 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.1847 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3656 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.269 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4744 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.806 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0389 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6296 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -78.0668 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 159.4214 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.0853 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.0203 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -25.4915 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -142.8275 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1528 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.378 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1181 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6402 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3489 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6428 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3374 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8648 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5914 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8887 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.152 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.8136 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.8905 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.9949 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.9605 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.9626 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.6128 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.4216 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.6552 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.9149 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.8417 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -175.9665 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.5017 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.745 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.4468 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.6959 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5474 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.3556 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.6479 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.6865 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.3715 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.9629 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.1443 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.5213 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.3783 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.401 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4951 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.4085 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6142 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7182 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3099 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6675 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4365 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.6733 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8433 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.7227 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7607 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.0995 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.4171 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.57 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9501 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.3363 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1436 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.3906 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5726 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.1552 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.8815 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.6818 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1673 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3546 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.7963 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8438 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.2415 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.192 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7944 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2751 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8377 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.8861 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6766 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8356 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0303 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2708 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5951 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9955 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1453 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1297 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.989 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.047 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5526 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9055 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.306 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5521 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.6458 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1303 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6718 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6865 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5686 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.6375 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1075 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9754 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0572 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2241 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8577 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8126 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.1232 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2694 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9588 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2862 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5132 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9714 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1721 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.8608 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1042 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9431 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.6997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099884 6.702104 2 9 0 -1.709385 11.024725 3.033159 3 9 0 2.316076 9.186785 -0.079983 4 8 0 1.179743 8.318096 4.482436 5 7 0 1.080694 11.283638 4.984210 6 7 0 2.361022 11.070277 5.349767 7 7 0 2.169830 13.016233 4.216799 8 7 0 -0.477954 7.325368 6.511303 9 7 0 3.571138 4.011250 12.033580 10 6 0 2.970042 12.136278 4.868222 11 6 0 0.988166 12.440476 4.307616 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255298 7.085032 3.484858 16 6 0 -1.424475 7.891941 5.821396 17 6 0 -2.169771 7.374189 8.069802 18 6 0 -0.875839 7.028309 7.794876 19 6 0 2.817516 4.523188 11.316896 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285412 10.081260 22 6 0 0.691554 5.673615 10.937467 23 6 0 1.888495 5.153198 10.435185 24 6 0 2.174720 5.253123 9.071219 25 6 0 1.270516 5.864628 8.222973 26 6 0 0.188455 9.632096 2.808213 27 6 0 1.219099 9.180650 1.990410 28 6 0 1.312099 9.638370 0.689199 29 6 0 0.412590 10.539310 0.150873 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707426 10.540666 2.257228 32 1 0 4.028770 12.286964 4.998457 33 1 0 0.053836 12.812384 3.921281 34 1 0 1.008407 7.866728 5.325733 35 1 0 -2.084543 8.968622 4.122031 36 1 0 -2.727035 7.230089 8.979001 37 1 0 -1.115678 6.699272 10.485781 38 1 0 0.474599 5.601459 11.993180 39 1 0 3.099597 4.850536 8.684520 40 1 0 1.485406 5.937031 7.167358 41 1 0 1.940679 8.479228 2.377268 42 1 0 0.521439 10.872220 -0.870352 43 1 0 -1.345860 11.710537 0.596855 44 1 0 -0.908416 10.830189 5.203830 45 1 0 0.195510 9.918157 6.240521 46 1 0 -0.401490 6.452381 3.719491 47 1 0 -2.168060 6.508974 3.625468 48 1 0 -1.191277 7.382871 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841136 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215840 4.781374 0.000000 5 N 5.379966 3.414407 5.618630 3.009323 0.000000 6 N 6.192293 4.683691 5.747324 3.118041 1.348479 7 N 7.487588 4.518342 5.757464 4.808672 2.185639 8 N 2.551290 5.224859 7.397062 2.801743 4.519878 9 N 9.329230 12.573000 13.232527 9.015957 10.429936 10 C 7.357222 5.147819 5.797578 4.234680 2.076074 11 C 6.300996 3.302328 5.621465 4.130530 1.343360 12 C 3.965740 2.907142 5.890828 2.415276 1.441415 13 C 3.993280 2.857720 4.868010 1.403926 2.493365 14 C 2.843919 3.065318 5.789802 2.436823 3.823411 15 C 3.753672 3.991416 5.466275 2.906033 5.033210 16 C 1.732056 4.203543 7.105956 2.959116 4.298879 17 C 1.712432 6.237478 9.477727 4.997939 5.947284 18 C 2.538715 6.272167 8.767025 4.106242 5.462205 19 C 8.172783 11.462248 12.324343 7.987082 9.424604 20 C 3.975968 7.545824 9.497671 4.781321 6.237386 21 C 4.689599 8.625901 10.863438 6.114773 7.253269 22 C 6.060855 9.842609 11.677569 6.992784 8.189326 23 C 6.749916 10.109874 11.270377 6.778947 8.243056 24 C 6.283560 9.211722 9.961835 5.607224 7.366657 25 C 4.971297 7.901936 9.003833 4.474300 6.315955 26 C 5.201624 2.364701 3.614795 2.347823 2.873785 27 C 6.351860 3.614410 2.343058 2.637374 3.661222 28 C 7.501668 4.067615 1.342959 4.018618 4.605167 29 C 7.736378 3.611922 2.346460 4.927957 4.935740 30 C 6.827418 2.344307 3.601858 4.779092 4.378080 31 C 5.525178 1.356578 4.054270 3.667803 3.344520 32 H 8.274084 6.195326 6.191525 4.912754 3.114164 33 H 6.218817 2.663350 5.854298 4.667032 2.126340 34 H 4.151491 4.755548 5.716145 0.971719 3.434696 35 H 2.842295 2.356680 6.088510 3.347931 4.015143 36 H 2.443601 7.126563 10.551152 6.055226 6.847512 37 H 4.412087 8.637337 11.384200 6.627947 7.490510 38 H 6.755337 10.698765 12.728192 8.018018 9.043239 39 H 7.106298 9.653227 9.809866 5.776445 7.691103 40 H 4.913037 7.292662 7.985916 3.601625 5.789312 41 H 6.503326 4.498079 2.584500 2.244265 3.924338 42 H 8.760328 4.498581 2.585748 5.967349 5.895585 43 H 7.261570 2.556965 4.498578 5.743263 5.031828 44 H 3.697450 2.321897 6.404435 3.345359 2.051927 45 H 3.620725 3.891052 6.706749 2.572892 2.055823 46 H 4.226050 4.804994 5.412775 2.561889 5.209360 47 H 3.540394 4.577469 6.403789 3.900654 5.932790 48 H 4.648149 3.726065 4.680294 3.266277 5.181856 6 7 8 9 10 6 N 0.000000 7 N 2.259848 0.000000 8 N 4.840795 6.682922 0.000000 9 N 9.796306 12.006475 7.607501 0.000000 10 C 1.318768 1.356101 6.142739 10.849874 0.000000 11 C 2.201876 1.317602 5.759347 11.722377 2.081982 12 C 2.438211 3.586493 3.289174 9.915066 3.465775 13 C 3.204477 4.416954 2.956874 9.967445 4.226278 14 C 4.645915 5.819163 2.464149 10.010016 5.716714 15 C 5.695421 6.888133 3.133910 10.287044 6.729210 16 C 4.965303 6.461588 1.301107 8.866067 6.183422 17 C 6.448855 8.093851 2.300771 7.744607 7.703589 18 C 5.726546 7.611436 1.376269 6.844331 7.031888 19 C 8.870141 11.088854 6.465761 1.159165 9.978367 20 C 6.204460 8.280991 2.455566 5.378259 7.499945 21 C 7.201103 9.237202 3.728503 4.819447 8.454362 22 C 7.945657 10.063136 4.866925 3.500990 9.153865 23 C 7.816430 10.028698 5.071021 2.586543 8.995790 24 C 6.908197 9.155942 4.228953 3.502545 8.104045 25 C 6.045105 8.246432 2.849688 4.821680 7.312752 26 C 3.639767 4.166814 4.413386 11.320065 4.272211 27 C 4.019944 4.535679 5.173059 11.537767 4.481443 28 C 4.987132 4.958792 6.515455 12.863231 5.143204 29 C 5.577348 5.074918 7.181752 13.920874 5.598593 30 C 5.306261 4.737855 6.659904 13.749206 5.426215 31 C 4.388583 4.271645 5.337411 12.510654 4.784040 32 H 2.094071 2.144406 6.871441 10.871515 1.077299 33 H 3.224689 2.146233 6.090843 12.475607 3.139757 34 H 3.477480 5.394074 1.976845 8.150308 4.720846 35 H 5.068268 5.872974 3.315123 10.915809 6.011628 36 H 7.335306 8.951944 3.340206 7.704438 8.568890 37 H 7.587606 9.486763 4.073716 5.620267 8.821060 38 H 8.809171 10.877719 5.824963 3.481229 9.984795 39 H 7.095861 9.354336 4.862770 3.484675 8.225750 40 H 5.515483 7.699956 2.492523 5.633741 6.776491 41 H 3.965598 4.901101 4.926604 10.764089 4.542956 42 H 6.489466 5.761344 8.250320 14.929335 6.365903 43 H 6.061442 5.212381 7.413749 14.637438 6.087104 44 H 3.281488 3.902385 3.765443 10.640011 4.106206 45 H 2.609649 4.194218 2.692478 8.935657 3.808056 46 H 5.622654 7.067047 2.926118 9.532313 6.707719 47 H 6.655169 7.842919 3.442529 10.482050 7.720821 48 H 5.889265 6.796277 4.133875 11.228901 6.768196 11 12 13 14 15 11 C 0.000000 12 C 2.506269 0.000000 13 C 3.434315 1.547732 0.000000 14 C 4.696646 2.529393 1.560584 0.000000 15 C 5.864370 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056477 4.643562 4.773648 3.904013 4.684185 18 C 6.702764 4.262981 4.240907 3.657027 4.327062 19 C 10.731262 8.840094 8.887362 8.883162 9.191936 20 C 7.543080 5.242821 5.253158 4.913388 5.438818 21 C 8.522823 6.303592 6.508248 6.130707 6.727508 22 C 9.478043 7.376850 7.568540 7.321238 7.830946 23 C 9.563583 7.551257 7.590097 7.509476 7.869083 24 C 8.703899 6.694783 6.549682 6.559677 6.806492 25 C 7.658428 5.494687 5.295523 5.201494 5.506257 26 C 3.282490 2.527400 1.516877 2.515965 3.004963 27 C 4.006149 3.633794 2.525196 3.555857 3.570382 28 C 4.587991 4.769670 3.793193 4.696825 4.574578 29 C 4.606976 5.105488 4.333715 5.071825 5.082257 30 C 3.983274 4.384749 3.832077 4.405577 4.702850 31 C 3.269312 3.083173 2.547181 3.132701 3.707916 32 H 3.121875 4.451569 5.123004 6.638073 7.567856 33 H 1.077285 2.825529 3.692155 4.707525 5.891252 34 H 4.685738 2.629681 1.919823 2.489247 3.020634 35 H 4.640016 2.755355 2.157845 1.089807 2.154426 36 H 7.922922 5.584472 5.823636 4.937169 5.689698 37 H 8.692370 6.476352 6.810621 6.305099 7.012933 38 H 10.300670 8.246688 8.533901 8.253614 8.808239 39 H 9.012359 7.143772 6.881437 7.027706 7.141048 40 H 7.121809 4.993772 4.564521 4.567912 4.731825 41 H 4.508326 3.890294 2.720842 3.782161 3.658525 42 H 5.430341 6.152467 5.413039 6.115312 6.038827 43 H 4.444123 5.043219 4.676257 5.093721 5.453811 44 H 2.644474 1.086536 2.182126 2.665138 4.135383 45 H 3.275136 1.087447 2.157116 2.843993 4.210121 46 H 6.175299 4.172205 2.769834 2.157074 1.088250 47 H 6.753503 4.687290 3.498993 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165139 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716444 6.598853 5.685168 0.000000 20 C 3.586339 2.530925 1.466149 4.219096 0.000000 21 C 4.713758 3.016588 2.496445 3.708829 1.398606 22 C 5.964288 4.393476 3.764013 2.446869 2.417010 23 C 6.305833 5.195898 4.257795 1.427378 2.791718 24 C 5.520771 4.937241 3.753164 2.447256 2.417286 25 C 4.140115 3.760028 2.478762 3.710125 1.397988 26 C 3.835225 6.192228 5.725315 10.266966 6.739078 27 C 4.829669 7.190740 6.535531 10.546575 7.370379 28 C 6.072750 8.468957 7.879729 11.890303 8.746474 29 C 6.522131 8.910444 8.509874 12.909588 9.522331 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498132 6.778720 6.559768 11.432972 7.716141 32 H 7.052045 8.484717 7.715478 10.082958 8.017573 33 H 5.477828 7.192261 7.023144 11.447438 8.015600 34 H 2.482989 4.227686 3.217141 7.095503 3.813913 35 H 2.117256 4.258448 4.326150 9.775386 5.690978 36 H 3.479250 1.076081 2.206761 6.598115 2.933462 37 H 4.824345 2.720951 2.721536 4.571227 2.155254 38 H 6.851548 5.052539 4.635228 2.666326 3.396783 39 H 6.157503 5.874771 4.619334 2.667607 3.396988 40 H 3.755089 4.029907 2.675845 4.581718 2.143747 41 H 4.850895 7.107873 6.276019 9.815093 6.929815 42 H 7.579454 9.970215 9.581973 13.932380 10.590941 43 H 6.471760 8.679152 8.599749 13.561378 9.809294 44 H 3.046475 4.663556 4.600965 9.540986 5.745967 45 H 2.627845 3.925888 3.451815 7.858130 4.312743 46 H 2.745330 4.785578 4.143123 8.473745 5.016475 47 H 2.699559 4.527771 4.395851 9.378560 5.559710 48 H 3.427599 5.714365 5.376020 10.151369 6.476061 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420635 1.397252 0.000000 25 C 2.408605 2.782114 2.404560 1.382404 0.000000 26 C 8.015653 9.055796 9.006740 7.895941 6.684632 27 C 8.710136 9.624314 9.379909 8.153314 7.059992 28 C 10.087046 11.005968 10.743986 9.499092 8.426186 29 C 10.820680 11.836529 11.702802 10.517673 9.367363 30 C 10.277179 11.386829 11.413555 10.326504 9.094337 31 C 8.920603 10.049471 10.131268 9.093698 7.833754 32 H 8.930897 9.494485 9.221140 8.336655 7.697524 33 H 8.978454 10.029734 10.220570 9.389485 8.261730 34 H 5.155867 6.033381 5.851863 4.713796 3.531445 35 H 6.800915 8.063123 8.378449 7.512704 6.140760 36 H 2.911773 4.236148 5.266599 5.286218 4.291443 37 H 1.080740 2.126519 3.379047 3.862519 3.392765 38 H 2.140629 1.080189 2.151137 3.398472 3.862280 39 H 3.862192 3.398808 2.150163 1.080282 2.141715 40 H 3.385665 3.861776 3.384608 2.137187 1.079697 41 H 8.292132 9.094437 8.717525 7.434481 6.438752 42 H 11.895434 12.902675 12.743282 11.538735 10.407962 43 H 10.985999 12.145935 12.257752 11.220852 9.958803 44 H 6.703881 7.875580 8.210848 7.454266 6.206430 45 H 5.301592 6.350078 6.570102 5.804538 4.638627 46 H 6.367057 7.341689 7.213352 6.059378 4.839671 47 H 6.751956 7.895603 8.041518 7.077648 5.777201 48 H 7.782832 8.869961 8.853357 7.735690 6.466072 26 27 28 29 30 26 C 0.000000 27 C 1.390983 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387892 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156890 5.156722 5.741520 6.295246 6.289782 33 H 3.372132 4.274996 4.701483 4.417187 3.537009 34 H 3.182256 3.590984 4.972765 5.854645 5.615363 35 H 2.707921 3.937362 4.875456 4.947002 4.035571 36 H 7.235216 8.259362 9.530752 9.937003 9.109763 37 H 8.321494 9.153127 10.512155 11.130669 10.464683 38 H 10.034517 10.649897 12.032375 12.830684 12.332743 39 H 8.115975 8.191292 9.489134 10.602136 10.550918 40 H 5.859840 6.114963 7.463007 8.459489 8.282763 41 H 2.141286 1.078114 2.142031 3.396443 3.861553 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170397 5.230873 4.258355 45 H 3.444216 4.433407 5.669412 6.125093 5.452346 46 H 3.359918 3.613791 4.719066 5.486415 5.324585 47 H 3.996869 4.613471 5.525061 5.914065 5.448593 48 H 2.664277 3.040381 3.797225 4.216026 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744167 0.000000 33 H 2.917070 4.151683 0.000000 34 H 4.416985 5.363599 5.229073 0.000000 35 H 2.800939 7.010857 4.403120 3.497058 0.000000 36 H 7.760217 9.330468 8.029682 5.263574 5.198601 37 H 9.090217 9.370079 9.046024 5.700946 6.825391 38 H 10.980970 10.307971 10.831899 7.061957 8.935434 39 H 9.390478 8.351700 9.765046 4.975132 8.040538 40 H 7.078936 7.175966 7.736723 2.709767 5.586511 41 H 3.358035 5.072436 4.971960 3.152418 4.414309 42 H 3.376654 6.981818 5.190629 6.903738 5.944637 43 H 2.129093 6.970869 3.771607 6.532973 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453364 45 H 4.131517 4.674169 3.711535 2.388724 3.253961 46 H 4.352687 7.436755 6.379473 2.562850 3.053879 47 H 4.501119 8.583180 6.690090 3.850239 2.510662 48 H 3.199864 7.605625 5.764076 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689154 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764317 4.284692 4.941954 2.467360 0.000000 41 H 8.181124 8.846330 10.143802 7.368306 5.441967 42 H 10.992154 12.208824 13.901567 11.584609 9.481039 43 H 9.604292 11.088580 13.057991 11.499219 9.193527 44 H 5.524493 6.708684 8.680301 7.995976 5.790408 45 H 4.823510 5.486589 7.197559 6.331480 4.286284 46 H 5.803054 6.808355 8.363345 6.282916 3.964057 47 H 5.430725 6.943170 8.821895 7.489502 5.120539 48 H 6.718815 8.075279 9.859758 7.988761 5.621786 41 42 43 44 45 41 H 0.000000 42 H 4.276410 0.000000 43 H 4.940907 2.518387 0.000000 44 H 4.651216 6.240347 4.710689 0.000000 45 H 4.476702 7.181990 6.118776 1.767818 0.000000 46 H 3.375712 6.438434 6.187964 4.650317 4.327079 47 H 4.724579 6.817897 6.074930 4.769784 4.903825 48 H 3.318895 5.105521 4.706293 4.427599 4.774517 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768353 1.767345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390749 0.0703792 0.0657030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31269 -24.91661 -24.90062 -19.32040 -14.57061 Alpha occ. eigenvalues -- -14.50555 -14.50290 -14.48654 -14.47101 -10.40502 Alpha occ. eigenvalues -- -10.40027 -10.39735 -10.39722 -10.37336 -10.36860 Alpha occ. eigenvalues -- -10.36089 -10.36082 -10.35737 -10.35659 -10.35185 Alpha occ. eigenvalues -- -10.34832 -10.34454 -10.34099 -10.33949 -10.33859 Alpha occ. eigenvalues -- -10.33310 -10.33195 -10.32973 -10.32920 -10.32532 Alpha occ. eigenvalues -- -10.30651 -8.10030 -6.03701 -6.03353 -6.03096 Alpha occ. eigenvalues -- -1.27362 -1.26211 -1.11419 -1.07352 -1.01946 Alpha occ. eigenvalues -- -0.94229 -0.93556 -0.91098 -0.90936 -0.87474 Alpha occ. eigenvalues -- -0.85678 -0.84527 -0.82944 -0.80560 -0.79566 Alpha occ. eigenvalues -- -0.78469 -0.76810 -0.76017 -0.70032 -0.68728 Alpha occ. eigenvalues -- -0.67224 -0.65904 -0.65365 -0.64890 -0.63010 Alpha occ. eigenvalues -- -0.61855 -0.61602 -0.58664 -0.58491 -0.56843 Alpha occ. eigenvalues -- -0.56161 -0.55788 -0.54582 -0.54114 -0.52260 Alpha occ. eigenvalues -- -0.51212 -0.50589 -0.50013 -0.49328 -0.48841 Alpha occ. eigenvalues -- -0.48349 -0.48134 -0.47202 -0.46551 -0.46380 Alpha occ. eigenvalues -- -0.45784 -0.45605 -0.45121 -0.44609 -0.44361 Alpha occ. eigenvalues -- -0.43309 -0.42820 -0.42639 -0.42294 -0.40518 Alpha occ. eigenvalues -- -0.40425 -0.39744 -0.39716 -0.38884 -0.38551 Alpha occ. eigenvalues -- -0.38077 -0.37821 -0.37228 -0.36645 -0.36144 Alpha occ. eigenvalues -- -0.35276 -0.34945 -0.32179 -0.32028 -0.30757 Alpha occ. eigenvalues -- -0.30707 -0.30065 -0.29689 -0.28968 -0.28403 Alpha occ. eigenvalues -- -0.27367 -0.26001 -0.24938 Alpha virt. eigenvalues -- -0.06189 -0.03141 -0.01641 -0.01099 0.00341 Alpha virt. eigenvalues -- 0.01440 0.01850 0.03863 0.04297 0.06452 Alpha virt. eigenvalues -- 0.08514 0.09289 0.10453 0.11170 0.11262 Alpha virt. eigenvalues -- 0.12495 0.13090 0.13556 0.14064 0.14789 Alpha virt. eigenvalues -- 0.15493 0.15768 0.16394 0.16476 0.17342 Alpha virt. eigenvalues -- 0.17619 0.18104 0.18396 0.18793 0.18883 Alpha virt. eigenvalues -- 0.19171 0.19813 0.20316 0.21161 0.21989 Alpha virt. eigenvalues -- 0.22998 0.23708 0.24018 0.24274 0.25330 Alpha virt. eigenvalues -- 0.26036 0.26701 0.27787 0.27952 0.28851 Alpha virt. eigenvalues -- 0.29505 0.30048 0.31265 0.31619 0.32774 Alpha virt. eigenvalues -- 0.33383 0.33634 0.34689 0.35352 0.36798 Alpha virt. eigenvalues -- 0.37758 0.39076 0.39631 0.40874 0.41365 Alpha virt. eigenvalues -- 0.44221 0.44520 0.45367 0.45981 0.48409 Alpha virt. eigenvalues -- 0.49430 0.50104 0.50463 0.51215 0.51990 Alpha virt. eigenvalues -- 0.52191 0.52830 0.53258 0.53829 0.54320 Alpha virt. eigenvalues -- 0.54864 0.55083 0.55964 0.56356 0.56544 Alpha virt. eigenvalues -- 0.57066 0.57768 0.58044 0.58557 0.58851 Alpha virt. eigenvalues -- 0.59292 0.59331 0.59702 0.60081 0.60632 Alpha virt. eigenvalues -- 0.60987 0.61350 0.62474 0.62638 0.63061 Alpha virt. eigenvalues -- 0.63745 0.63914 0.65583 0.65885 0.66663 Alpha virt. eigenvalues -- 0.66989 0.67184 0.68029 0.68311 0.69577 Alpha virt. eigenvalues -- 0.70000 0.70408 0.71054 0.71897 0.73001 Alpha virt. eigenvalues -- 0.73494 0.74075 0.75273 0.75855 0.76886 Alpha virt. eigenvalues -- 0.77320 0.78159 0.78797 0.78997 0.79404 Alpha virt. eigenvalues -- 0.79988 0.80195 0.80298 0.80963 0.81807 Alpha virt. eigenvalues -- 0.82142 0.82571 0.82800 0.83100 0.84150 Alpha virt. eigenvalues -- 0.84744 0.85047 0.85360 0.86082 0.86592 Alpha virt. eigenvalues -- 0.86869 0.87626 0.87923 0.88230 0.89205 Alpha virt. eigenvalues -- 0.89528 0.89794 0.90344 0.90485 0.92152 Alpha virt. eigenvalues -- 0.93117 0.93895 0.94046 0.94537 0.96074 Alpha virt. eigenvalues -- 0.96413 0.96674 0.96902 0.98783 0.99485 Alpha virt. eigenvalues -- 1.00595 1.01046 1.02132 1.02378 1.03126 Alpha virt. eigenvalues -- 1.04692 1.05125 1.06216 1.08039 1.10988 Alpha virt. eigenvalues -- 1.11290 1.11687 1.13039 1.13743 1.14342 Alpha virt. eigenvalues -- 1.14605 1.15180 1.17200 1.18075 1.19323 Alpha virt. eigenvalues -- 1.20061 1.20333 1.21185 1.21815 1.22147 Alpha virt. eigenvalues -- 1.23627 1.24010 1.25876 1.26576 1.27283 Alpha virt. eigenvalues -- 1.28480 1.30053 1.31042 1.31262 1.32547 Alpha virt. eigenvalues -- 1.33026 1.34211 1.35082 1.35236 1.36415 Alpha virt. eigenvalues -- 1.37003 1.37237 1.37510 1.37778 1.38320 Alpha virt. eigenvalues -- 1.38642 1.39236 1.40283 1.40896 1.41604 Alpha virt. eigenvalues -- 1.43876 1.44001 1.44640 1.46655 1.47351 Alpha virt. eigenvalues -- 1.48264 1.48921 1.49187 1.50126 1.51116 Alpha virt. eigenvalues -- 1.52384 1.52642 1.52721 1.54526 1.55672 Alpha virt. eigenvalues -- 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0.000000 34 H -0.000000 0.000044 0.003990 0.000277 -0.000065 -0.000033 35 H 0.000006 0.001712 0.000046 0.005053 -0.003360 -0.003423 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 0.000085 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000124 0.000004 0.000000 42 H -0.005549 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.543789 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.548388 -0.020944 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020944 0.541688 -0.000011 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000011 0.561226 -0.026911 -0.025872 47 H -0.000000 -0.000008 0.000001 -0.026911 0.568999 -0.026144 48 H -0.000001 -0.000009 -0.000001 -0.025872 -0.026144 0.561285 Mulliken charges: 1 1 S 0.322815 2 F -0.310462 3 F -0.306703 4 O -0.580147 5 N -0.297700 6 N -0.282802 7 N -0.507091 8 N -0.519377 9 N -0.506522 10 C 0.205596 11 C 0.285050 12 C -0.050224 13 C 0.217956 14 C -0.143941 15 C -0.318821 16 C 0.063121 17 C -0.363787 18 C 0.263460 19 C 0.256303 20 C 0.068489 21 C -0.129905 22 C -0.090363 23 C 0.047789 24 C -0.084983 25 C -0.121213 26 C -0.013005 27 C -0.152260 28 C 0.346987 29 C -0.152865 30 C -0.149438 31 C 0.312681 32 H 0.138332 33 H 0.158333 34 H 0.342289 35 H 0.144336 36 H 0.180954 37 H 0.131475 38 H 0.146912 39 H 0.147450 40 H 0.142533 41 H 0.155231 42 H 0.144588 43 H 0.146455 44 H 0.153680 45 H 0.159567 46 H 0.134816 47 H 0.130458 48 H 0.133950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322815 2 F -0.310462 3 F -0.306703 4 O -0.237858 5 N -0.297700 6 N -0.282802 7 N -0.507091 8 N -0.519377 9 N -0.506522 10 C 0.343928 11 C 0.443382 12 C 0.263024 13 C 0.217956 14 C 0.000395 15 C 0.080403 16 C 0.063121 17 C -0.182834 18 C 0.263460 19 C 0.256303 20 C 0.068489 21 C 0.001570 22 C 0.056549 23 C 0.047789 24 C 0.062466 25 C 0.021321 26 C -0.013005 27 C 0.002971 28 C 0.346987 29 C -0.008277 30 C -0.002983 31 C 0.312681 Electronic spatial extent (au): = 100068.6822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1994 Y= 0.4340 Z= -1.9403 Tot= 10.3914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.3511 YY= -201.4131 ZZ= -218.0335 XY= -82.4593 XZ= -78.1025 YZ= 5.1128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9148 YY= 2.8528 ZZ= -13.7676 XY= -82.4593 XZ= -78.1025 YZ= 5.1128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.3686 YYY= -5214.5589 ZZZ= -3733.1919 XYY= -860.2983 XXY= -1599.5578 XXZ= -1160.5683 XZZ= -882.9852 YZZ= -1417.4285 YYZ= -1084.1423 XYZ= -480.7783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3566.5241 YYYY= -96282.9595 ZZZZ= -56836.7099 XXXY= -1792.6163 XXXZ= -2327.6430 YYYX= -10169.7283 YYYZ= -25848.1213 ZZZX= -10945.3660 ZZZY= -22276.9147 XXYY= -15241.7871 XXZZ= -10299.8299 YYZZ= -20389.4179 XXYZ= -8017.4129 YYXZ= -4260.7057 ZZXY= -4699.9306 N-N= 3.134205997008D+03 E-N=-1.047194949675D+04 KE= 1.783960153229D+03 IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Feb 18 13:14:58 2024. Job cpu time: 2 days 6 hours 33 minutes 54.8 seconds. Elapsed time: 0 days 13 hours 39 minutes 48.5 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1